acompound

Showing entry for 3'''-O-Demethyltoddalin A

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0045309
Compound Name	3'''-O-Demethyltoddalin A
Structure
Formula	C32H36O14
InchiKey	CUNNJWDUTDVNSE-ASGIRPLNSA-N
SMILES	COc1cc2oc(=O)ccc2c(c1C[C@@H](C(O)(C)C)OC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O)OC
Inchi	InChI=1S/C32H36O14/c1-31(2,40)25(12-18-22(42-3)13-23-17(29(18)43-4)7-10-27(37)44-23)46-30(39)32(41)14-21(35)28(38)24(15-32)45-26(36)9-6-16-5-8-19(33)20(34)11-16/h5-11,13,21,24-25,28,33-35,38,40-41H,12,14-15H2,1-4H3/b9-6+/t21-,24-,25+,28-,32+/m1/s1
IUPAC	[(2S)-1-(5,7-dimethoxy-2-oxochromen-6-yl)-3-hydroxy-3-methylbutan-2-yl] (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
Molecular Weight	644.21
Pubchem Id	90655366
Chembl Id	CHEMBL3235990

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	BXGT012988	cAMP-specific 3',5'-cyclic phosphodiesterase 4D	reviewed		PDE4D	-	16650	-	-

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
Q08499	BXGT012988	cAMP-specific 3',5'-cyclic phosphodiesterase 4D	reviewed	-	PDE4D	IC50	'='	16650	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF05805	Toddalia asiatica	Toddalia asiatica	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}