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Gossypol

HCID 3503
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Basic information

CAS
20300-26-9
Standard SMILES
Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey
QBKSWRVVCFFDOT-UHFFFAOYSA-N
Molecular formula
C30H30O8
Average molar mass
518.6 g/mol
Monoisotopic mass
518.19406791

Names & identifiers

Preferred name
Gossypol
IUPAC
7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
English name
GOSSYPOL
Molecular formula
C30H30O8
Molecular weight
518.55

Names & synonyms

gossypol303-45-7PogosinTash 1No FertilDTXSID5023110(+-)-Gossypol7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehydeBL 193CCRIS 2689NSC 624336NSC56817
Show more names
[2,2'-Binaphthalene]-8,8'-dicarboxaldehyde, 1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)-, (2S)-
NSC 56817NSC-56817NSC-624336BRN 1917878KAV15B369OAI3-22957BL-193NSC624336

Database identifiers

CAS
20300-26-9、303-45-7、90141-22-3
PubChem CID
3503
DTXSID
DTXSID5023110
ChEMBL
CHEMBL51483
ChEBI
CHEBI:28584
UNII
8DY2X8LXW4、KAV15B369O、XNA7DR63CQ
EC Number
636-899-7
Nikkaji
J126.059F、J2.536.108C、J2.536.109A、J21.393D、J858.559H

Properties

Computed structural propertiesFilling in

XLogP
6.9
Topological polar surface area
156 Ų
Hydrogen bond donors
6
Hydrogen bond acceptors
8
Rotatable bonds
5
Heavy atoms
38
Formal charge
0
Complexity
780

Experimental & physicochemical properties

Color/Form · 2 items

Yellow, crystalline pigment

Exists in 3 tautomeric forms. Yellow crystals from ether

Solubility · 2 items

Very soluble in methanol, ethanol, cold dioxane, diethylene glucol, ether, ethyl acetate, acetone, carbon tetrachloride, pyridine, chloroform, DMF, lipds. Freely soluble (with slow desomposition) in dilute aqueous solutions of ammonia and sodium carbonate. Slightly soluble in glycerol, cyclohexane. Insoluble in water.

Insoluble in water; soluble in alcohol

DecompositionWhen heated to decomposition it emits acrid smoke and irritating fumes.
Melting Point · 2 items

184 °C (from ether); 199 °C (from chloroform); 214 °C (from ligroin)

178 - 183 °C

Optical Rotation · 2 items

Bright yellow crystals from acetone, mp 181-184 °C (decomposes). Specific optical rotation: -386 deg to -390 deg at 29 °C/D (concentration = 0.5 g/100g solution in CHCL3) /Gossyol R-Form/

Bright yellow crystals from acetone, mp 181-184 °C (decomposes). Specific optical rotation: +386 deg to +390 deg at 29 °C/D (concentration = 0.5 g/100g solution in CHCL3), uv max (ethanol): 237.5, 277, 378 (log epsilon 4.8, 4.4, 4.2) /Gossyol S-Form/

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 5 items

Danger

H302 (20.5%): Harmful if swallowed [Warning Acute toxicity, oral];H351 (98.8%): Suspected of causing cancer [Warning Carcinogenicity];H360 (19.3%): May damage fertility or the unborn child [Danger Reproductive toxicity]

P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 83 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 2 items

Regulation (EC) No 178/2002 (amended)

Gossypol: Does not have an individual approval but may be used under an appropriate group standard

NFPA Hazard Classification · 4 items

0 - Materials that, under emergency conditions, would offer no hazard beyond that of ordinary combustible materials.

0 - Materials that will not burn under typical fire conditions, including intrinsically noncombustible materials such as concrete, stone, and sand.

0 - Materials that in themselves are normally stable, even under fire conditions.

Hazard Classes and CategoriesAcute Tox. 4 (20.5%);Carc. 2 (98.8%);Repr. 1B (19.3%)

Safety & protection

Chemistry & industry

Pharmacology

Mechanism of Action · 4 items

...This study ... aimed to investigate the potential relationship between gossypol-induced cytotoxicity of human promyelocytic leukemia cell line (HL-60) leukemic cells and intracellular serine/threonine protein phosphatase (PP) dynamics and human telomerase reverse transcriptase (hTERT) activity. Gossypol was found to be cytotoxic in HL-60 cells with the IC(50) dose of 4.5 microM. The combination of gossypol and okadaic acid in IC(50) doses revealed the increased cytotoxicity in a time-dependent manner. Treatment of cells with gossypol has shown significant decrease in PP2A activity. The expression of the PP2A catalytic subunit was downregulated in gossypol-treated cells with 24 hours' intervals. hTERT mRNA levels were gradually decreased. In conclusion, during gossypol-induced cytotoxicity, intracellular activity and expression of PP2A was decreased as well as the activity of hTERT. The variation of hTERT activity in gossypol-treated HL-60 cells may be the potential reason for the phosphatase interaction during the gossypol treatment of leukemic cells resulting in cellular cytotoxicity.

Gossypol, a cottonseed extract derivative, acts as a BH3-mimetic, binding to the BH3 pocket of antiapoptotic proteins and displacing pro-death partners to induce apoptosis. ... Since chronic lymphocytic leukemia (CLL) cells express high levels of antiapoptotic proteins that act as a survival mechanism for these replicationally quiescent lymphocytes, we investigated whether gossypol induces apoptosis in these cells and what mechanism underlies gossypol-mediated cytotoxicity. Gossypol induced cell death in a concentration- and time-dependent manner; 24-hour incubation with 30 uM gossypol resulted in 50% cell death (median; range, 10%-80%; n = 47) that was not abrogated by pan-specific caspase inhibitor. Starting at 4 hours, the mitochondrial outer membrane was significantly permeabilized (median, 77%; range, 54%-93%; n = 15). Mitochondrial outer membrane permeabiliztaion (MOMP) was concurrent with increased production of reactive oxygen species (ROS); however, antioxidants did not abrogate gossypol-induced cell death. Mitochondrial membrane permeabilization was also associated with loss of intracellular adenosine triphosphate (ATP), activation of BAX, and release of cytochrome c and apoptosis-inducing factor (AIF), which was translocated to the nucleus. Blocking AIF translocation resulted in a decreased apoptosis, suggesting that AIF contributes to gossypol-mediated cytotoxicity in CLL lymphocytes.

Gossypol, a natural compound present in cottonseeds, displays antiproliferative and pro-apoptotic effects against various cancer cells. The (-)-gossypol enantiomer is a more potent inhibitor of cancer cell growth. Here, the molecular mechanisms of apoptosis induced by (-)-gossypol were studied in human prostate cancer cells. MATERIALS AND METHODS: After the prostate cancer cell DU-145 had been treated with (-)-gossypol, the trypan blue exclusion assay and DNA fragment end-labeling assay were used to stain the dead cells and to detect DNA laddering, respectively. The effects of (-)-gossypol on the expression of apoptotic-regulated gene markers in both death receptor- and mitochondria-mediated apoptotic pathways, such as the Bcl-2 family and caspase, etc., were detected by RT-PCR and Western blot analysis. To further investigate the apoptotic pathways induced by (-)-gossypol, different caspase inhibitors were used to block caspase activities and cell viability was detected by the CellTiter 96 AQueous assay in DU-145 cells. RESULTS: At a 5-10 microM dose-level, (-)-gossypol significantly enhanced apoptosis measured by DNA fragmentation. (-)-Gossypol caused apoptosis in DU-145 cells through the down-regulation of Bcl-2 and Bcl-xL and the up-regulation of Bax at the mRNA and protein levels. (-)-Gossypol also activated caspases-3, -8 and -9 and increased PARP [poly (ADP-ribose) polymerase] cleavage. Furthermore, (-)-gossypol-induced apoptosis might be due to an increase in CAD (caspase-activated deoxyribonuclease) proteins and a decrease in ICAD (inhibitor of CAD) proteins. By using caspase inhibitors, (-)-gossypol caused apoptosis via the caspase-dependent pathways. CONCLUSION: /These/ results indicated that the apoptotic processes caused by (-)-gossypol are mediated by the regulation of the Bcl-2 and caspase families in human prostate cancer cells. /The/ data also suggested that (-)-gossypol may have chemotheraputic benefits for prostate cancer patients.

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Related reactions

3 records
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Compound notes

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On this pageBasic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Physical DescriptionSolid
Collision Cross Section · 2 items

227.6 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];231 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards];235.22 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

228.1 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Other Experimental Properties · 2 items

When heated to decomposition it emits acrid smoke and irritating fumes

Bright yellow plates, mp 187 °C /Gossypol Acetic Acid/

Physicochemical properties

Melting point
181 · 181-184°
alpha
28 · D28 +386 to +390° (c = 0.5 g/100 g soln in CHCl3)
Boiling point
522.63 °C · 522.63°C (rough estimate)
Density
1.1912 · 1.1912 (rough estimate)
refractive index
1.49 · 1.4900 (estimate)
pka
7.15 · 7.15±0.50(Predicted)
FDA UNII
7 DR63CQ · XNA7DR63CQ
Fire Fighting ProceduresUse water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Wear self contained breathing apparatus for fire fighting if necessary.
Storage ConditionsKeep container tightly closed in a dry and well-ventilated place. Recommended storage temperature: 2 - 8 °C
Cleanup MethodsPick up and arrange disposal without creating dust. Keep in suitable, closed containers for disposal. Do not let product enter drains.
Disposal Methods · 1 item

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal and plant life; and conformance with environmental and public health regulations.

Preventive Measures · 2 items

Avoid formation of dust and aerosols. Provide appropriate exhaust ventilation at places where dust is formed. Normal measures for preventive fire protection

SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants. Ensure that the local ventilation moves the contaminant away from the worker.

Personal Protective Equipment (PPE) · 1 item

Respiratory protection: Where risk assessment shows air-purifying respirators are appropriate use a full-face particle respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU). Hand protection: For prolonged or repeated contact use protective gloves. Eye protection: Safety glasses with side-shields conforming to EN166 Skin and body protection: Choose body protection according to the amount and concentration of the dangerous substance at the work place.

Toxicology

Interactions · 1 item

... Cockerels (n = 144) from lines divergently selected for humoral immunity were used. Three individuals from each line were randomly assigned to a cage and fed a corn-soybean meal (control) diet for 14 d. Six cages per line were then randomly assigned 1 of 4 dietary treatments (1,000 mg/kg of gossypol, 1,000 mg/kg of silymarin, 1,000 mg/kg of both gossypol and silymarin, or a control diet). Body weight and feed intake data were collected for 21 d, with chickens bled weekly to collect plasma and determine hematocrits. Chickens were then killed, and livers were collected for subsequent histology and enzymatic activity analyses. Endpoints measured weekly were analyzed with repeated measures and regression methodologies. Plasma and liver enzyme activities, and histological measures, were analyzed using ANOVA. No significant interactions between diets and lines were observed. Chickens assigned to the gossypol and gossypol-silymarin diets stopped gaining weight at d 14 (P < 0.001) and lost weight by d 21 (P < 0.001). Gamma glutamyltransferase was also elevated in these chickens at d 14; activities increased further by d 21 (P < 0.001). Histological examination of liver slices indicated substantial lipidosis (P < 0.001). Furthermore, quinone reductase activity was higher in gossypol- and gossypol-silymarin-treated chickens than in control and silymarin-treated chickens (P < 0.001). Silymarin did not alleviate any clinical effects of gossypol toxicosis.

Health EffectsGossypol may cause low potassium levels and thus causes temporary paralysis. (L1239)
Environmental Fate · 3 items

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1.2X10+6(SRC), determined from a structure estimation method(2), indicates that gossypol is expected to be immobile in soil(SRC). Volatilization of gossypol from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.3X10-28 atm-cu m/mole(SRC), using a fragment constant estimation method(3). Gossypol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 7.1X10-21 mm Hg at 25 °C(SRC), determined from a fragment constant method(4). Biodegradation data in soil were not available(SRC, 2010).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1.2X10+6(SRC), determined from a structure estimation method(2), indicates that gossypol is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 2.3X10-28 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 3,300(SRC), from an estimated log Kow of 8.22(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is very high, provided the compound is not metabolized by the organism(SRC). Biodegradation data in water were not available(SRC, 2010).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), gossypol, which has a an estimated vapor pressure of 7.1X10-21 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase gossypol may be removed from the air by wet or dry deposition(SRC). Gossypol contains chromophores that absorb at wavelengths >290 nm(4), and therefore may be susceptible to direct photolysis by sunlight(SRC).

Exposure RoutesOral (ingestion) (L1817) ; dermal (L1817)
Toxicity Summary · 2 items

Gossypol displays various drug properties, e.g., antifertility and anticancer. The reproductive system, heart, liver, and membranes are impacted by its toxicity.

Gossypol may cause apoptosis via the regulation of Bax and Bcl-2 proteins. It is also an inhibitor of calcineurin and protein kinases C, and has been shown to bind calmodulin. (L1239)

Signs and SymptomsSymptoms of gossypol poisoning include fatigue, muscle weakness, and at its most extreme, paralysis. (L1239)
Soil Adsorption/Mobility · 1 item

Using a structure estimation method based on molecular connectivity indices(1), the Koc of gossypol can be estimated to be 1.2X10+6(SRC). According to a classification scheme(2), this estimated Koc value suggests that gossypol is expected to be immobile mobility in soil.

Natural Pollution SourcesGossypol ia a natural polyhydroxy dinaphthalene found in cottonseed kernels(1) and functions as a natural insecticide in cottonseed plants(2).
Artificial Pollution SourcesGossypol's production and use as a chemical intermediate and research chemical(1) may result in its release to the environment through various waste streams(SRC).
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Environmental Bioconcentration · 1 item

An estimated BCF of 3,300 was calculated in fish for gossypol(SRC), using an estimated log Kow of 8.22(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is very high, provided the compound is not metabolized by the organism(SRC).

Volatilization from Water/Soil · 1 item

The Henry's Law constant for gossypol is estimated as 2.3X10-28 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that gossypol is expected to be essentially nonvolatile from water surfaces(2). Gossypol's Henry's Law constant indicates that volatilization from moist soil surfaces may not occur(SRC). Gossypol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 7.1X10-21 mm Hg(SRC), determined from a fragment constant method(3).

Regulatory information

Regulatory Information · 2 items

Regulation (EC) No 178/2002 (amended)

Gossypol: Does not have an individual approval but may be used under an appropriate group standard

Development of resistance to TRAIL, an apoptosis-inducing cytokine, is one of the major problems in its development for cancer treatment. Thus pharmacological agents that are safe and can sensitize the tumor cells to TRAIL, are urgently needed. ... Whether gossypol, a BH3 mimetic that is currently in the clinic, can potentiate TRAIL-induced apoptosis /was examined/. Intracellular esterase activity, subG1 cell cycle arrest, and caspase-8, -9, and -3 activity assays revealed that gossypol potentiated TRAIL-induced apoptosis in human colon cancer cells. Gossypol also downregulated cell survival proteins (Bcl-xL, Bcl-2, survivin, XIAP, and cFLIP) and dramatically upregulated TRAIL death receptor (DR) 5 expression but had no effect on DR 4 and decoy receptors. Gossypol-induced receptor induction was not cell type-specific, as DR5 induction was observed in other cell types. Deletion of DR5 by small interfering RNA significantly reduced the apoptosis induced by TRAIL and gossypol. Gossypol's induction of the death receptor required the induction of CHOP, and thus, gene silencing of CHOP abolished gossypol-induced DR5 expression and associated potentiation of apoptosis. ERK1/2 activation but not p38 MAPK and JNK activation also was required for gossypol-induced TRAIL receptor induction; gene silencing of ERK abolished both DR5 induction and potentiation of apoptosis by TRAIL. ... Reactive oxygen species (ROS) produced by gossypol treatment was critical for TRAIL receptor induction and apoptosis potentiation. Overall, our results show that gossypol enhances TRAIL-induced apoptosis through the downregulation of cell survival proteins and the upregulation of TRAIL death receptors through the ROS-ERK-CHOP-DR5 pathway.

MeSH Pharmacological ClassificationChemical substances or agents with contraceptive activity in males. Use for male contraceptive agents in general or for which there is no specific heading.
Absorption, Distribution and Excretion · 1 item

Lipid-soluble gossypol is readily absorbed from the GI tract. It is highly protein-bound to amino acids, especially lysine, and to dietary iron. Conjugation, metabolism, and urinary excretion of gossypol is limited; most is eliminated in the feces.

Cellular LocationsMembrane

Uses & manufacturing

Uses · 2 items

Stabilizer for vinyl polymers, has possibilities as a biodegradable insecticide and male contraceptive, actively investigated in China.

Gossypol is a plant toxin found in the cotton plant (genus Gossypium, family Malvaceae). Among other things, it has been tested as a male oral contraceptive in China. In addition to its contraceptive properties, gossypol has also long been known to possess anti-malarial properties. (L1239)

Methods of ManufacturingGossypol is present in the /cotton/ seed in concentrations of 0.4 -2.0%
General Manufacturing InformationFunctions as a natural insecticide in /cottonseed/ plants