acompound

Showing entry for Ergolide

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0031713
Compound Name	Ergolide
Structure
Formula	C17H22O5
InchiKey	JCDZXDWMCKMXFF-MMLVVLEOSA-N
SMILES	CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)CC2)C
Inchi	InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1
IUPAC	[(3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate
Molecular Weight	306.15
Pubchem Id	185786
Chembl Id	CHEMBL515974

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

n.a

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

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	Inhibition	'='	45	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF05248	Inula hupehensis	Inula hupehensis	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}