acompound

Showing entry for Esculin hydrate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0028036
Compound Name	Esculin hydrate
Structure
Formula	C15H16O9.H2O
InchiKey	CQYPGSKIFJFVDQ-QWFKVUSTSA-N
SMILES	OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O.O
Inchi	InChI=1S/C15H16O9.H2O/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17;/h1-4,10,12-17,19-21H,5H2;1H2/t10-,12-,13+,14-,15-;/m1./s1
IUPAC	7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;hydrate
Molecular Weight	340.08
Pubchem Id	16211025
Chembl Id	CHEMBL1718108

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
O89049	BXGT005293	Thioredoxin reductase 1, cytoplasmic	reviewed	-	Txnrd1	Potency	-	63095	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	29092	nM
Q6P179	BXGT016440	Endoplasmic reticulum aminopeptidase 2	reviewed	Enzyme	ERAP2	AbsAC200_uM	'='	0	uM
Q99700	BXGT019949	Ataxin-2	reviewed	Nucleic acid binding	ATXN2	Potency	-	28183	nM
Q9NZ08	BXGT021266	Endoplasmic reticulum aminopeptidase 1	reviewed	Enzyme	ERAP1	AC50	'='	1720	nM
O89049	BXGT005293	Thioredoxin reductase 1, cytoplasmic	reviewed	-	Txnrd1	Potency	-	56234	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	25929	nM
O95149	BXGT005350	Snurportin-1	reviewed	-	SNUPN	Potency	-	28183	nM
Q14974	BXGT013516	Importin subunit beta-1	reviewed	Transporter	KPNB1	Potency	-	28183	nM
P62826	BXGT011463	GTP-binding nuclear protein Ran	reviewed	Enzyme modulator	RAN	Potency	-	28183	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00049	Chicory	Cichorium intybus	Vegetables
BXGF01727	Fraxinus ornus	Fraxinus ornus	Medicinal Plant
BXGF03587	Aesculus hippocastanum	Aesculus hippocastanum	Medicinal Plant
BXGF05112	Fraxinus stylosa	Fraxinus stylosa	Medicinal Plant
BXGF05416	Euphorbia lathyris	Euphorbia lathyris	Medicinal Plant
BXGF05579	Hymenodictyon excelsum	Hymenodictyon excelsum	Medicinal Plant
BXGF05659	Datura stramonium	Datura stramonium	Medicinal Plant
BXGF06269	Fraxinus szaboana	Fraxinus szaboana	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}