基本情報
- CAS
174866-45-6- 標準SMILES
C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO- InChIKey
GNFTWPCIRXSCQF-UJXAPRPESA-N- 分子式
- C21H30O6
- 平均分子量
- 378.5 g/mol
- 単同位体質量
- 378.20423867
概要
6beta-hydroxycortisol is a C21-steroid that is cortisol bearing an additional hydroxy substituent at the 6beta-position. In humans, it is produced as a metabolite of cortisol by cytochrome p450-3A4 (CYP3A4, an important enzyme involved in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. It has a role as a probe, a mammalian metabolite and a human metabolite. It is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 6beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a C21-steroid. It is functionally related to a cortisol.
名称と識別子
- 優先名称
- 6beta-Hydroxycortisol
- IUPAC
- (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
- 英語名
- Benzyl 2-Acetamido-2-deoxy-4-O-b-D-galactofuranosyl-a-D-glucopyranoside
- 分子式
- C21H31NO11
- 分子量
- 473.47
名称と別名
6beta-Hydroxycortisol53-35-06 beta-hydroxycortisolNSC 76163J37WKJ5Y50(6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one6beta,11beta,17alpha,21-Tetrahydroxypregn-4-en-3,20-dioneCHEBI:139271DTXSID804258736beta,11beta,17,21-tetrahydroxypregn-4-ene-3,20-dione(6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta(a)phenanthren-3-oneRefChem:914102
名称をさらに表示
Benzyl 2-acetamido-2-deoxy-4-O-(b-D-galactopyranosyl)-a-D-galactopyranosideGalf1--4-GlcNAc-a-O-BnGalf1-β-4-GlcNAc-α-O-BnBenzyl 2-Acetamido-2-deoxy-4-O--D-galactofuranosyl-a-D-glucopyranosideBenzyl 2-Acetamido-2-deoxy-4-O-β-D-galactofuranosyl-α-D-glucopyranosideBenzyl 2-Acetamido-2-deoxy-4-O-β-D-galactofuranosyl-α-D-glucopyranosidePhenylMethyl 2-(AcetylaMino)-2-deoxy-4-O-β-D-galactofuranosyl-α-D-glucopyranoside
物性
構造計算による物性
- XLogP
- 0.3
- 極性表面積
- 115 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 6
- 回転可能結合数
- 2
- 重原子数
- 27
- 形式電荷
- 0
- 複雑度
- 715
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]
物理化学的性質
- 融点
- 196 · 196-197°C
- 沸点
- 838.8 · 838.8±65.0 °C(Predicted)
- 比重(密度)
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · -20°C Freezer
- 溶解性
- メタノール、水
- 外見
- 個体
- 酸解離定数(Pka)
- 12.77 · 12.77±0.70(Predicted)
- 色
- 白い
化学的性質
化学的特性Amorphous White Solid
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
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