acompound

Showing entry for 3-Alpha-Acetoxy-8,24-Diene-Tirucallic Acid

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0018992
Compound Name	3-Alpha-Acetoxy-8,24-Diene-Tirucallic Acid
Structure
Formula	C32H50O4
InchiKey	FIWGZIBLJWZUEA-JKGVXMGFSA-N
SMILES	CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)OC(=O)C)C)C(=O)O)C
Inchi	InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35)/t22-,23-,26-,27+,30+,31-,32+/m0/s1
IUPAC	(2S)-2-[(3R,5R,10S,13S,14S,17S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
Molecular Weight	498.37
Pubchem Id	90644333
Chembl Id	CHEMBL3289097

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	-	>10000	-	-
reviewed	BXGT009816	Prostaglandin G/H synthase 2	reviewed	Enzyme	PTGS2	-	>10000	-	-
reviewed	BXGT004082	Prostaglandin E synthase	reviewed		PTGES	-	400	-	-

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
O14684	BXGT004082	Prostaglandin E synthase	reviewed	-	PTGES	IC50	'='	400	nM
P05979	BXGT006400	Prostaglandin G/H synthase 1	reviewed	-	PTGS1	IC50	'>'	10000	nM
P35354	BXGT009816	Prostaglandin G/H synthase 2	reviewed	Enzyme	PTGS2	IC50	'>'	10000	nM
P05979	BXGT006400	Prostaglandin G/H synthase 1	reviewed	-	PTGS1	Activity	'='	63	%
P35354	BXGT009816	Prostaglandin G/H synthase 2	reviewed	Enzyme	PTGS2	Activity	'='	81	%
O14684	BXGT004082	Prostaglandin E synthase	reviewed	-	PTGES	Activity	'='	36	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF05048	boswellia spp.	boswellia spp.	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}