acompound

Showing entry for [(1S,4As,5R,7S,7As)-4A,5-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,5,6,7A-Tetrahydrocyclopenta[C]Pyran-7-Yl] Acetate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0039447
Compound Name	[(1S,4As,5R,7S,7As)-4A,5-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,5,6,7A-Tetrahydrocyclopenta[C]Pyran-7-Yl] Acetate
Structure
Formula	C17H26O11
InchiKey	CAFTUQNGDROXEZ-XBDCZORHSA-N
SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)C)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O
Inchi	InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1
IUPAC	[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
Molecular Weight	406.15
Pubchem Id	9978650
Chembl Id	CHEMBL523290

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	BXGT008521	DNA polymerase I, thermostable	reviewed		polA	-	213800	-	-

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
P19821	BXGT008521	DNA polymerase I, thermostable	reviewed	-	polA	IC50	'='	213800	nM
P84022	BXGT012027	Mothers against decapentaplegic homolog 3	reviewed	Transcription factor	SMAD3	Potency	-	5623	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00944	Ajuga reptans	Ajuga reptans	Medicinal Plant
BXGF01784	Leonurus persicus	Leonurus persicus	Medicinal Plant
BXGF02489	Ajuga decumbens	Ajuga decumbens	Medicinal Plant
BXGF04659	Phyllanthus emblica	Phyllanthus emblica	Medicinal Plant
BXGF06308	Plagiomnium cuspidatum	Plagiomnium cuspidatum	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}