Grundinformationen
- CAS
64-85-7- Standard-SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO- InChIKey
ZESRJSPZRDMNHY-YFWFAHHUSA-N- Summenformel
- C21H30O3
- Durchschnittliche Molmasse
- 330,5 g/mol
- Monoisotopische Masse
- 330,21949481
Überblick
11-deoxycorticosterone is a mineralocorticoid that is progesterone substituted at position 21 by a hydroxy group. It has a role as a mouse metabolite and a human metabolite. It is a primary alpha-hydroxy ketone, a mineralocorticoid, a 21-hydroxy steroid, a 20-oxo steroid and a 3-oxo-Delta(4) steroid. It is functionally related to a progesterone.
Namen und Bezeichner
- Bevorzugter Name
- Deoxycorticosterone
- IUPAC
- (8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
- Lokaler Name
- Desoxycorton
- Englischer Name
- Desoxycorticosterone
- Summenformel
- C21H30O3
- Molmasse
- 330.46
Namen und Synonyme
Desoxycortonedesoxycorticosterone21-HydroxyprogesteroneDeoxycorticosterone11-Deoxycorticosterone64-85-7CortexoneDeoxycortoneReichstein's substance Q11-Desoxycorticosterone4-Pregnen-21-ol-3,20-dioneDesossicortone
Weitere Namen anzeigen
DOC21-hydroxypregn-4-ene-3,20-dioneCorthormon
Kendall's desoxy compound B11-DehydroxycorticosteroneDesoxycorticosteronum21-Hydroxy-4-pregnene-3,20-dionePregn-4-ene-3,20-dione, 21-hydroxy-DesoxicortonaDesoxycortonumDTXSID0045254
Datenbank-Bezeichner
- CAS
64-85-7- PubChem CID
- 6166
- DTXSID
DTXSID0045254- ChEMBL
CHEMBL1498- ChEBI
CHEBI:16973- UNII
- 40GP35YQ49
- EC Number
- 200-596-4
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 54,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 24
- Formalladung
- 0
- Komplexität
- 606
Experimentelle und physikochemische Eigenschaften
Drugs
DEA NFLIS-Drug Category -> Steroids
Pharmaceuticals -> Steroids
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SpringerMaterials PropertiesChemical shift
LogP
2.88
3.08
Solubility0.0595 mg/mL at 37 °C
Human DrugsPharmaceuticals
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point141 - 142 °C
Physical DescriptionSolid
Collision Cross Section185.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0045254]
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P260, P280, P318, P319, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesCarc. 2 (100%)
Toxikologische Informationen
Health EffectsChronically high levels of deoxycorticosterone are associated with the inborn errors of metabolism known as Congenital adrenal hyperplasia.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 2
- RTECS-Nr.
- HG0350000
- risk_code
- 40-48-39/23/24/25-23/24/25-11
- hazard_code
- Xn,T,F
- safety_code
- 22-24/25-45-36/37-16-7
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Carc. 2STOT RE 2
Chemie und Industrie
Pharmakologische Informationen
ATC Code
H - Systemic hormonal preparations, excl. sex hormones and insulins
QH - Systemic hormonal preparations, excl. sex hormones and insulin
Metabolism/Metabolites21-hydroxy-progesterone is a known human metabolite of progesterone.
MeSH Pharmacological Classification
A group of CORTICOSTEROIDS primarily associated with water and electrolyte balance. This is accomplished through the effect on ION TRANSPORT in renal tubules, resulting in retention of sodium and loss of potassium. Mineralocorticoid secretion is itself regulated by PLASMA VOLUME, serum potassium, and ANGIOTENSIN II.
Tissue LocationsAll Tissues
Cellular LocationsCytoplasm
Metabolite Pathways11-beta-hydroxylase deficiency (CYP11B1)
Verwendung und Herstellung
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
Use ClassificationPharmaceuticals
Anwendungen
VerwendenA mineralocorticoid that occurs in adrenal cortex. It acts as a precursor to Aldosterone (A514700).
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