acompound

Showing entry for (1S,2R,4aR,4bR,6S,6aS,6bS,7R,9aS,10aR,12aR)-2-Acetoxy-6-hydroxy-1,4a,6a,10a-tetramethyl-7-(4-methyl-2-oxo-pent-3-enyl)-8-oxo-2,3,4,4a,4b,5,6,6a,6b,7,8,9a,10,10a,12,12a-hexadecahydro-1H-9-oxa-pentaleno[2,1-a]phenanthrene-1-carboxylic acid

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0047222
Compound Name	(1S,2R,4aR,4bR,6S,6aS,6bS,7R,9aS,10aR,12aR)-2-Acetoxy-6-hydroxy-1,4a,6a,10a-tetramethyl-7-(4-methyl-2-oxo-pent-3-enyl)-8-oxo-2,3,4,4a,4b,5,6,6a,6b,7,8,9a,10,10a,12,12a-hexadecahydro-1H-9-oxa-pentaleno[2,1-a]phenanthrene-1-carboxylic acid
Structure
Formula	C32H44O8
InchiKey	PGGDNFLHYMDIRS-QYWQWFLASA-N
SMILES	CC(=O)O[C@@H]1CC[C@]2([C@H]([C@]1(C)C(=O)O)CC=C1[C@@H]2C[C@H](O)[C@@]2([C@]1(C)C[C@H]1[C@H]2[C@@H](CC(=O)C=C(C)C)C(=O)O1)C)C
Inchi	InChI=1S/C32H44O8/c1-16(2)12-18(34)13-19-26-22(40-27(19)36)15-30(5)20-8-9-23-29(4,21(20)14-24(35)32(26,30)7)11-10-25(39-17(3)33)31(23,6)28(37)38/h8,12,19,21-26,35H,9-11,13-15H2,1-7H3,(H,37,38)/t19-,21+,22+,23-,24+,25-,26-,29-,30-,31+,32+/m1/s1
IUPAC
Molecular Weight	556.3
Pubchem Id	10602877
Chembl Id	CHEMBL499564

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	BXGT005630	Prothrombin	reviewed	Enzyme	F2	-	90	-	-

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
P00734	BXGT005630	Prothrombin	reviewed	Enzyme	F2	IC50	'='	90	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02716	Lantana camara	Lantana camara	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}