Basic information
- CAS
4678-45-9- Standard SMILES
CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(C)(O)C2CCC1C3O- InChIKey
BWMFRQKICHXLSH-UHFFFAOYSA-N- Molecular formula
- C20H34O6
- Average molar mass
- 370.5 g/mol
- Monoisotopic mass
- 370.2355388
Overview
grayanotoxin III has been reported in Rhododendron metternichii with data available.
Names & identifiers
- Preferred name
- Andromedol
- IUPAC
- 5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
- English name
- GRAYANOTOXIN III
- Molecular formula
- C20H34O6
- Molecular weight
- 370.48
Names & synonyms
AndromedolRefChem:1076972NSC323778SCHEMBL1008213CHEMBL1981629Grayanotoxane-3,6,10,14,16-hexolGrayanotoxane-3,6,10,14,16-hexol, (3.beta.,6.beta.,14R)-WLN: L E5 B765 A 1B P BXTJ AQ DQ EQ F1 F1 GQ JQ J1 OQ O17,4,8,11,11a,12(1H)-hexol, dodecahydro-, 1,4,8-tetramethyl-, (2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-GRAYANOTOXIN IIIdeacylasebotoxinideacetylandromedotoxin
Show more names
Grayanotoxin III Hemi(ethyl acetate)GRAYANOTOXIN 3.1/2 ETHYL ACETATE ADDUCT(14R)-Grayanotoxane-3β,5,6β,10,14,16-hexolGRAYANOTOXIN III HEMI(ETHYL ACETATE) ADDUCTGrayanotoxane-3,5,6,10,14,16-hexol,(3b,6b,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, (3β,6β,14R)-
Database identifiers
- CAS
4678-45-9
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 623
Physicochemical properties
- Melting point
- 218 °C · 218 °C (decomp)
- Boiling point
- 552.6 · 552.6±50.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 0.1 · Acetonitrile: Slightly Soluble: 0.1-1 mg/mlWater: Slightly Soluble: 0.1-1 mg/ml
- pka
- 13.79 · 13.79±0.70(Predicted)
- FDA UNII
- 9 NT58C · ZKR09NT58C
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315-H319-H331-H311
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P361-P363-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501
- Hazard Codes
- T
- Risk Statements
- 23 · 23/24/25-36/38
- Safety Statements
- 22 · 22-26-36/37/39-45
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
TreatmentMedical treatment is not often needed but sometimes atropine therapy, vasopressors and other agents are used to mitigate symptoms. (L1251)
Health EffectsGrayanotoxins affect the nervous system but are not usually fatal. (L1251)
Exposure RoutesOral (ingestion) (L1817) ; dermal (L1817)
Toxicity SummaryGrayanotoxins bind to specific sodium ion channels in cell membranes. The grayanotoxins prevent inactivation, leaving excitable cells depolarized. (L1251)
Signs and Symptoms
Initial symptoms include excessive salivation, perspiration, vomiting, dizziness, weakness and paresthesia in the extremities and around the mouth, low blood pressure and sinus bradycardia. In higher doses symptoms can include loss of coordination, severe and progressive muscular weakness, bradycardia (and, paradoxically, ventricular tachycardia), and nodal rhythm or Wolff-Parkinson-White syndrome. (L1251)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Safety data
- wgk
- 3
- rtecs
- PB9190000
- ridadr
- UN 2811 6.1/PG 3
- Toxicity
- LD50 i.p. in mice: 0.84 mg/kg (Hikino, 1976)
- risk_code
- 23/24/25-36/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 22-26-36/37/39-45
Chemistry & industry
Uses & manufacturing
UsesGrayanotoxins are toxins found in rhododendrons and other plants of the family Ericaceae. (L1251)
Applications
DescriptionGrayanotoxin III (GTX-III) is a diterpene toxin that has been found in R. ponticum nectar, a component of mad honey.1 In vivo, GTX-III (0.1 and 0.25 mg/kg) induces salivation, emesis, and hind paw paralysis in mice.2 It is lethal to mice (LD50 = 0.84 mg/kg).WARNING This product is not for human or veterinary use.
Suppliers7 total
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
AFINE CHEMICALS LIMITED+86-571-85134551 +86-18958018566 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…