acompound

Showing entry for Cynarascoloside B

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0034837
Compound Name	Cynarascoloside B
Structure
Formula	C21H32O9
InchiKey	BOYYQYRAKVYWCI-WCRLOTECSA-N
SMILES	OC[C@H]1O[C@@H](O[C@H]2CC(=C)[C@H]3[C@@H]([C@@H]4[C@@H]2[C@H](C)C(=O)O4)[C@@H]([C@H](C3)O)C)[C@@H]([C@H]([C@@H]1O)O)O
Inchi	InChI=1S/C21H32O9/c1-7-4-12(28-21-18(26)17(25)16(24)13(6-22)29-21)15-9(3)20(27)30-19(15)14-8(2)11(23)5-10(7)14/h8-19,21-26H,1,4-6H2,2-3H3/t8-,9+,10+,11+,12+,13-,14+,15-,16-,17+,18-,19-,21-/m1/s1
IUPAC	(3S,3aR,4S,6aR,8S,9S,9aR,9bR)-8-hydroxy-3,9-dimethyl-6-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
Molecular Weight	428.2
Pubchem Id	44144277
Chembl Id	CHEMBL1886093

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
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	5	nM
P83916	BXGT012025	Chromobox protein homolog 1	reviewed	Epigenetic regulator	CBX1	Potency	-	100000	nM
P27695	BXGT009199	DNA-(apurinic or apyrimidinic site) lyase	reviewed	-	APEX1	Potency	-	18887	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	2059	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01910	Trachelospermum asiaticum	Trachelospermum asiaticum	Medicinal Plant
BXGF02649	Merendera sobolifera	Merendera sobolifera	Others
BXGF05516	Psorothamnus spinosus	Psorothamnus spinosus	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}