acompound

Showing entry for (+)-(20S)-20-(Dimethylamino)-16Alpha-Hydroxy-3-(3'alpha-Isopropyl)-La Ctam-5Alpha-Pregn-2-En-4-One

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0045954
Compound Name	(+)-(20S)-20-(Dimethylamino)-16Alpha-Hydroxy-3-(3'alpha-Isopropyl)-La Ctam-5Alpha-Pregn-2-En-4-One
Structure
Formula	C29H46N2O3
InchiKey	UOUGFQVCCBWYHB-FDBJBNRWSA-N
SMILES	CN([C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=C(C2=O)N1C[C@H](C1=O)C(C)C)C)C
Inchi	InChI=1S/C29H46N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h11,16-22,24-25,32H,8-10,12-15H2,1-7H3/t17-,18+,19-,20-,21-,22-,24-,25-,28+,29-/m0/s1
IUPAC	(3R)-1-[(5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
Molecular Weight	470.35
Pubchem Id	44584023
Chembl Id	CHEMBL458033

Targets of Information Source

DrugBank

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type

PDB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1

Binding DB

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
reviewed	BXGT021657	7-dehydrocholesterol reductase	reviewed	Enzyme	DHCR7	-	3500	-	-

CHEMBL

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	width="10%">Type	Relation	value	Units
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Type	Relation	value	Units
Q9UBM7	BXGT021657	7-dehydrocholesterol reductase	reviewed	Enzyme	DHCR7	IC50	'='	3500	nM
Q15125	BXGT013543	3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	reviewed	Enzyme	EBP	IC50	'='	3500	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF05377	Pachysandra procumbens	Pachysandra procumbens	Human Edible Plant

The compound-realted diseases

Diseases

BXGD Id	Disease Name	CUI Disease Id	Disease Class Name	Number of targets^{?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease}