acompound

Showing entry for (3aR)-2,10beta,11,11-Tetramethyl-3-oxo-3aalpha,10abeta-dihydroxy-5-hydroxymethyl-8beta-(2-methylbutyryloxy)-9alpha-(tiglyloxy)-7,8-methano-3,3a,4,6aalpha,7beta,8,9,10,10a,10bbeta-decahydrobenzo[e]azulene

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0045136
Compound Name	(3aR)-2,10beta,11,11-Tetramethyl-3-oxo-3aalpha,10abeta-dihydroxy-5-hydroxymethyl-8beta-(2-methylbutyryloxy)-9alpha-(tiglyloxy)-7,8-methano-3,3a,4,6aalpha,7beta,8,9,10,10a,10bbeta-decahydrobenzo[e]azulene
Structure
Formula	C30H42O8
InchiKey	AKFIXMYXISUTAF-OQKLVTEQSA-N
SMILES	OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(CC)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)/C(=C/C)/C)(C)C
Inchi	InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9+/t16?,18-,20+,21-,22-,24-,28-,29-,30-/m1/s1
IUPAC
Molecular Weight	530.29
Pubchem Id	20675009
Chembl Id	CHEMBL2375786

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	BXGT006400	Prostaglandin G/H synthase 1	reviewed		PTGS1	-	>50000	-	-
reviewed	BXGT009816	Prostaglandin G/H synthase 2	reviewed	Enzyme	PTGS2	-	>50000	-	-

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
P35354	BXGT009816	Prostaglandin G/H synthase 2	reviewed	Enzyme	PTGS2	IC50	'>'	50000	nM
P05979	BXGT006400	Prostaglandin G/H synthase 1	reviewed	-	PTGS1	IC50	'>'	50000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04915	Croton tiglium	Croton tiglium	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}