3,20-PREGNANEDIONE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H32O2
Molecular Weight	316.4776
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@]4([H])CC(=O)CC[C@]34C

InChI

InChIKey=XMRPGKVKISIQBV-XWOJZHJZSA-N

InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C21H32O2
Molecular Weight	316.4776
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	7 / 7
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

PubMed

Title	Date	PubMed
The pregnane X receptor: a promiscuous xenobiotic receptor that has diverged during evolution.	2000 Jan	10628745
Orphan nuclear receptors constitutive androstane receptor and pregnane X receptor share xenobiotic and steroid ligands.	2000 May 19	10748001
Developmental changes in progesterone biosynthesis and metabolism in the quail brain.	2001 Apr 13	11292466
The nuclear pregnane X receptor: a key regulator of xenobiotic metabolism.	2002 Oct	12372848
Specificity of human alcohol dehydrogenase 1C*2 (gamma2gamma2) for steroids and simulation of the uncompetitive inhibition of ethanol metabolism.	2003 Feb 1	12604203
Metabolites of progesterone and the pregnane X receptor: a novel pathway regulating uterine contractility in pregnancy?	2005 Apr	15846226
3alpha-reduced neuroactive steroids and their precursors during pregnancy and the postpartum period.	2005 Nov	16373246
Molecular cloning and heterologous expression of progesterone 5beta-reductase from Digitalis lanata Ehrh.	2006 Feb	16386278
Influence of mirtazapine on plasma concentrations of neuroactive steroids in major depression and on 3alpha-hydroxysteroid dehydrogenase activity.	2006 Mar	16344854
Crystallization and preliminary crystallographic analysis of selenomethionine-labelled progesterone 5beta-reductase from Digitalis lanata Ehrh.	2006 Mar 1	16511297
In silico prediction of pregnane X receptor activators by machine learning approaches.	2007 Jan	17003167
The crystal structure of human Delta4-3-ketosteroid 5beta-reductase defines the functional role of the residues of the catalytic tetrad in the steroid double bond reduction mechanism.	2008 Aug 12	18624455

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:08:16 GMT 2023` Edited by `admin` on `Sat Dec 16 10:08:16 GMT 2023`
Record UNII	105J2Q45A0
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3,20-PREGNANEDIONE

Systematic Name

English

NSC-82868

Code

English

3,20-PREGNANEDIONE [MI]

Common Name

English

PREGNANE-3,20-DIONE, (5.BETA.)-

Systematic Name

English

U-2411

Code

English

5.BETA.-PREGNAN-3,20-DIONE

Systematic Name

English

5.BETA.-DIHYDROPROGESTERONE

Systematic Name

English

Code System Code Type Description

CHEBI

30154