acompound

Showing entry for Beta-Elemonic Acid

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0043361
Compound Name	Beta-Elemonic Acid
Structure
Formula	C30H46O3
InchiKey	XLPAINGDLCDYQV-DXXDIINSSA-N
SMILES	CC(=CCC[C@@H]([C@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)C(=O)O)C
Inchi	InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21+,24+,28+,29-,30+/m0/s1
IUPAC	(2S)-6-methyl-2-[(5S,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
Molecular Weight	454.34
Pubchem Id	24721570
Chembl Id	CHEMBL566929

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	-	900	-	-
reviewed	BXGT010620	Prolyl endopeptidase	reviewed	Enzyme	PREP	-	39740	-	-
reviewed	BXGT018814	G-protein coupled bile acid receptor 1	reviewed	G-protein coupled receptor	GPBAR1	-	-	-	>10000

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
Q8TDU6	BXGT018814	G-protein coupled bile acid receptor 1	reviewed	G-protein coupled receptor	GPBAR1	EC50	'>'	10000	nM
O14684	BXGT004082	Prostaglandin E synthase	reviewed	-	PTGES	Activity	'='	16	%
Q8TDU6	BXGT018814	G-protein coupled bile acid receptor 1	reviewed	G-protein coupled receptor	GPBAR1	Efficacy	'='	0	%
P48147	BXGT010620	Prolyl endopeptidase	reviewed	Enzyme	PREP	IC50	'='	39740	nM
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	EC50	'='	0	nM
P35354	BXGT009816	Prostaglandin G/H synthase 2	reviewed	Enzyme	PTGS2	Activity	'='	70	%
P05979	BXGT006400	Prostaglandin G/H synthase 1	reviewed	-	PTGS1	IC50	'>'	10000	nM
O14684	BXGT004082	Prostaglandin E synthase	reviewed	-	PTGES	IC50	'='	900	nM
P05979	BXGT006400	Prostaglandin G/H synthase 1	reviewed	-	PTGS1	Activity	'='	81	%
P35354	BXGT009816	Prostaglandin G/H synthase 2	reviewed	Enzyme	PTGS2	IC50	'>'	10000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00971	Boswellia papyrifera	Boswellia papyrifera	Human Edible Plant
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}