17β-(ヒドロキシアセチル)-5β-アンドロスタン-3-オン

Hydroxydione

HCID 257630CAS 303-01-5

基本情報

標準SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: USPYDUPOCUYHQL-VEVMSBRDSA-N
分子式: C21H32O3
平均分子量: 332.5 g/mol
単同位体質量: 332.23514488

概要

5beta-dihydrodeoxycorticosterone is a 3-oxo-5beta-steroid formed from 11-deoxycorticosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite. It is a primary alpha-hydroxy ketone, a 3-oxo-5beta-steroid, a 21-hydroxy steroid and a 20-oxo steroid. It is functionally related to an 11-deoxycorticosterone. It derives from a hydride of a 5beta-pregnane.

名称と識別子

優先名称: Hydroxydione
IUPAC: (5R,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
現地名: 17β-(ヒドロキシアセチル)-5β-アンドロスタン-3-オン
英語名: hydroxydione
分子式: C21H32O3
分子量: 332.48

名称と別名

Hydroxydione303-01-55beta-dihydrodeoxycorticosteroneViadryl21-hydroxy-5beta-pregnane-3,20-dioneB7VFN88375NSC-8600021-Hydroxy-5 alpha-pregnane-3,20-dioneCHEBI:863845 alpha-dihydro-11-DeoxycorticosteronePregnane-3,20-dione, 21-hydroxy-, (5beta)-RefChem:147168

名称をさらに表示

ヒドロキシジオン17β-(ヒドロキシアセチル)-5β-アンドロスタン-3-オン21-ヒドロキシ-5β-プレグナン-3,20-ジオンPregnane-3,20-dione, 21-hydroxy-, (5β)-17β-(Hydroxyacetyl)-5β-androstane-3-one

(1S,2S,7R,10R,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo(8.7.0.02,?.011,1?)heptadecan-5-one21-Hydroxy-5beta-pregnan-3,20-dionHydroxydione;(5R,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one21-Hydroxypregnane-3,20-dione #UNII-B7VFN88375NSC 860005b-Dihydrodeoxycorticosterone

データベース識別子

CAS: 303-01-5
PubChem CID: 257630
DTXSID: DTXSID401027269
ChEBI: CHEBI:86384
UNII: B7VFN88375
Nikkaji: J5.485B

物性

構造計算による物性

XLogP: 3.8
極性表面積: 54.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 24
形式電荷: 0
複雑度: 555

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

Endocrine DisruptorsPotential endocrine disrupting compound

化学と産業

薬理情報

MeSH Pharmacological Classification · 1 件

Endogenous compounds or drugs that affect neuronal excitability through modulation of specific ionotropic receptors (e.g., GABA-A RECEPTORS). Endogenous neurosteroids are steroid hormones de novo synthesized by neurons and glial cells from steroid metabolite precursors (e.g., PREGNENOLONE).