acompound

Showing entry for Alisol M 23-acetate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0053153
Compound Name	Alisol M 23-acetate
Structure
Formula	C32H48O7
InchiKey	ZBRYWVAHWCZKHX-AJPYGXQBSA-N
SMILES	CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2[C@H](O)[C@H](O)[C@@H]3[C@]([C@]2(CC1=O)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C
Inchi	InChI=1S/C32H48O7/c1-16(14-19(38-17(2)33)27-29(5,6)39-27)22-18(34)15-32(9)23(22)24(36)25(37)26-30(7)12-11-21(35)28(3,4)20(30)10-13-31(26,32)8/h16,19-20,24-27,36-37H,10-15H2,1-9H3/t16-,19+,20+,24+,25+,26+,27-,30+,31+,32+/m1/s1
IUPAC	[(1S,3R)-3-[(5R,8S,9S,10S,11R,12S,14R)-11,12-dihydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl] acetate
Molecular Weight	544.34
Pubchem Id	70688546
Chembl Id	CHEMBL2059710

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

n.a

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

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
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Activity	-	-	-
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Activity	'='	85	%
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Ratio	'='	2	-
P06401	BXGT006436	Progesterone receptor	reviewed	Nuclear receptor	PGR	Inhibition	-	-	-
P06401	BXGT006436	Progesterone receptor	reviewed	Nuclear receptor	PGR	Inhibition	'='	71	%
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Ratio	'='	3	-
P06401	BXGT006436	Progesterone receptor	reviewed	Nuclear receptor	PGR	Inhibition	'='	64	%
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Ratio	'='	2	-
P10275	BXGT007552	Androgen receptor	reviewed	Nuclear receptor	AR	Activity	-	-	-
P04150	BXGT006154	Glucocorticoid receptor	reviewed	Nuclear receptor	NR3C1	Inhibition	'='	30	%
P10275	BXGT007552	Androgen receptor	reviewed	Nuclear receptor	AR	FC	'='	4	-
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Ratio	'='	2	-
P04150	BXGT006154	Glucocorticoid receptor	reviewed	Nuclear receptor	NR3C1	Inhibition	'='	56	%
P04150	BXGT006154	Glucocorticoid receptor	reviewed	Nuclear receptor	NR3C1	Inhibition	-	-	-
P06401	BXGT006436	Progesterone receptor	reviewed	Nuclear receptor	PGR	Activity	-	-	-
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Ratio	'='	1	-
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Activity	'='	73	%
P04150	BXGT006154	Glucocorticoid receptor	reviewed	Nuclear receptor	NR3C1	Activity	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04955	Alisma orientalis	Alisma orientalis	Others

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}