acompound

Showing entry for velutinoside I

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0048771
Compound Name	velutinoside I
Structure
Formula	C40H54O24
InchiKey	SZACDOIDSPMWRE-GXOLCPEQSA-N
SMILES	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2OC[C@H]([C@H]([C@@H]2O)O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Inchi	InChI=1S/C40H54O24/c1-15-26(48)30(52)36(64-38-31(53)27(49)22(46)13-57-38)40(59-15)63-35-33(55)39(56-9-8-17-3-6-19(43)21(45)11-17)61-24(14-58-37-32(54)29(51)28(50)23(12-41)60-37)34(35)62-25(47)7-4-16-2-5-18(42)20(44)10-16/h2-7,10-11,15,22-24,26-46,48-55H,8
IUPAC	[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-
Molecular Weight	918.3
Pubchem Id	44429867
Chembl Id	CHEMBL434389

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
O42713	BXGT004563	Polyphenol oxidase 2	reviewed	-	PPO2	Inhibition	'='	12	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF05669	Marrubium velutinum	Marrubium velutinum	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}