acompound

Showing entry for Methyl Glycyrrhetinate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0039579
Compound Name	Methyl Glycyrrhetinate
Structure
Formula	C31H48O4
InchiKey	RMIVRCBSQPCSCQ-BDANYOJNSA-N
SMILES	COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C
Inchi	InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29-,30+,31+/m0/s1
IUPAC	methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
Molecular Weight	484.36
Pubchem Id	102135
Chembl Id	CHEMBL1271483

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	BXGT005691	Carbonic anhydrase 2	reviewed		CA2	>10000	-	-	-
reviewed	BXGT003942	Cocaine esterase	reviewed	Enzyme	CES2	-	5610	-	-
reviewed	BXGT008830	Liver carboxylesterase 1	reviewed	Enzyme	CES1	-	22360	-	-

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
P23141	BXGT008830	Liver carboxylesterase 1	reviewed	Enzyme	CES1	IC50	'='	22360	nM
O00748	BXGT003942	Cocaine esterase	reviewed	Enzyme	CES2	IC50	'='	5610	nM
P00921	BXGT005691	Carbonic anhydrase 2	reviewed	-	CA2	Ki	'>'	10000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00857	Mitracarpus scaber	Mitracarpus scaber	Others
BXGF05790	Glycyrrhiza uralensis	Glycyrrhiza uralensis	Medicinal 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}