acompound

Showing entry for [acetoxy-tetrahydroxy-(hydroxymethyl)-isopropenyl-dimethyl-oxo-[?]yl] (2E,4E)-trideca-2,4-dienoate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0045343
Compound Name	[acetoxy-tetrahydroxy-(hydroxymethyl)-isopropenyl-dimethyl-oxo-[?]yl] (2E,4E)-trideca-2,4-dienoate
Structure
Formula	C35H50O11
InchiKey	CEEFNBYRKPOUJV-GBSKIJSSSA-N
SMILES	CCCCCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H]2[C@@H]3O[C@]3(CO)[C@H]([C@]3([C@H]([C@@]2(O)[C@@H]([C@H]([C@@]1(O)C(=C)C)OC(=O)C)C)C=C(C3=O)C)O)O
Inchi	InChI=1S/C35H50O11/c1-7-8-9-10-11-12-13-14-15-16-17-25(38)45-30-26-29-32(19-36,46-29)31(40)35(43)24(18-21(4)27(35)39)34(26,42)22(5)28(44-23(6)37)33(30,41)20(2)3/h14-18,22,24,26,28-31,36,40-43H,2,7-13,19H2,1,3-6H3/b15-14+,17-16+/t22-,24+,26+,28-,29+,30-,31
IUPAC
Molecular Weight	646.34
Pubchem Id	118705845
Chembl Id	CHEMBL3309439

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
P11387	BXGT007696	DNA topoisomerase 1	reviewed	Enzyme	TOP1	Inhibition	-	-	-
P11388	BXGT007697	DNA topoisomerase 2-alpha	reviewed	-	TOP2A	Inhibition	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF05778	Stellera chamaejasme	Stellera chamaejasme	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}