21-ヒドロキシプレゲノロン
21-Hydroxypregnenolone
基本情報
- CAS
1164-98-3- 標準SMILES
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO- InChIKey
MOIQRAOBRXUWGN-WPWXJNKXSA-N- 分子式
- C21H32O3
- 平均分子量
- 332.5 g/mol
- 単同位体質量
- 332.23514488
概要
21-hydroxypregnenolone is a hydroxypregnenolone that is pregnenolone which has been substituted by a hydroxy group at position 21. It has a role as a mouse metabolite. It is a primary alpha-hydroxy ketone, a 21-hydroxy steroid and a hydroxypregnenolone.
名称と識別子
- 優先名称
- 21-Hydroxypregnenolone
- IUPAC
- 2-hydroxy-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
- 現地名
- 21-ヒドロキシプレゲノロン
- 英語名
- 21-Hydroxypregnenolone
- 分子式
- C21H32O3
- 分子量
- 332.48
名称と別名
21-Hydroxypregnenolone1164-98-33beta,21-dihydroxypregn-5-en-20-one2-hydroxy-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanoneNSC-60793A1L3K6161X(3beta)-3,21-dihydroxypregn-5-en-20-oneCHEBI:28043DTXSID301314382Pregn-5-en-20-one, 3,21-dihydroxy-, (3beta)-2-hydroxy-1-((3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethanoneRefChem:89661
名称をさらに表示
21-ヒドロキシプレゲノロン21-ヒドロキシプレグネロンC0548521-HYDROXYPREGNOLONEMolnupiravir Impurity 255-PREGNEN-3β, 21-DIOL-20-ONE5-Pregnene-3β,21-diol-20-one3β,21-Dihydroxy-5-pregnen-20-one5-PREGNENE-3-BETA,21-DIOL-20-ONE3BETA,21-DIHYDROXY-5-PREGNEN-20-ONE
DTXCID701744183CHEMBL19080125-Pregnen-3.beta.,21-diol-20-oneOprea1_642453UNII-A1L3K6161X3beta,21-Dihydroxy-5-pregnen-20-one; 5-Pregnen-3beta,21-diol-20-one; NSC 60793; Pregn-5-ene-3beta,21-diol-20-one;5-Pregnen-3beta,21-diol-20-oneNSC 60793
物性
構造計算による物性
- XLogP
- 3.6
- 極性表面積
- 57.5 Ų
- 水素結合供与体数
- 2
- 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
- 567
実験および物理化学的性質
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SpringerMaterials PropertiesChemical shift
Physical DescriptionSolid
Collision Cross Section178.4 Ų [M+H-H2O]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
物理化学的性質
- 融点
- 155 · 155-167°C
- 沸点
- 483.4 · 483.4±45.0 °C(Predicted)
- 比重(密度)
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- 貯蔵温度
- Refrigerator, Under inert atmosphere
- 溶解性
- クロロホルム（少量）、DMSO（少量）、メタノール（少量）
- 酸解離定数(Pka)
- 12.98 · 12.98±0.10(Predicted)
- 外見
- 個体
- 色
- ホワイトからオフホワイト
化学と産業
薬理情報
Cellular LocationsExtracellular
Metabolite Pathways11-beta-hydroxylase deficiency (CYP11B1)
応用分野
使用21-Hydroxypregnenolone, is a hydroxylated metabolite of Pregnenolone (P712200), which is a GABAA antagonist and increases neurogenesis in the hippocampus. It is a modulator of cytochrome P 450-3A.
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