acompound

Showing entry for methyl 5-O-caffeoyl-3-O-sinapoylquinate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0021119
Compound Name	methyl 5-O-caffeoyl-3-O-sinapoylquinate
Structure
Formula	C28H30O13
InchiKey	QXOKQINPRTYYQK-PIHNLQSFSA-N
SMILES	COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C[C@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)O)O)C(=O)OC)cc(c1O)OC
Inchi	InChI=1S/C28H30O13/c1-37-19-11-16(12-20(38-2)25(19)33)6-9-24(32)41-22-14-28(36,27(35)39-3)13-21(26(22)34)40-23(31)8-5-15-4-7-17(29)18(30)10-15/h4-12,21-22,26,29-30,33-34,36H,13-14H2,1-3H3/b8-5+,9-6+/t21-,22-,26+,28-/m1/s1
IUPAC	methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
Molecular Weight	574.17
Pubchem Id	11671431
Chembl Id	CHEMBL475065

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
Q76353	BXGT016849	Integrase	unreviewed	-		IC50	'='	23	ug.mL-1

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF06238	Gardenia jasminoides	Gardenia jasminoides	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}