acompound

Showing entry for Methyl 10-Formyl-3,9-Dihydroxy-1,4,7-Trimethyl-6-Oxobenzo[B][1,4]Benzodioxepine-2-Carboxylate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0032803
Compound Name	Methyl 10-Formyl-3,9-Dihydroxy-1,4,7-Trimethyl-6-Oxobenzo[B][1,4]Benzodioxepine-2-Carboxylate
Structure
Formula	C19H16O8
InchiKey	HTAATVDZOHXHBE-UHFFFAOYSA-N
SMILES	COC(=O)c1c(C)c2Oc3c(C(=O)Oc2c(c1O)C)c(C)cc(c3C=O)O
Inchi	InChI=1S/C19H16O8/c1-7-5-11(21)10(6-20)17-12(7)19(24)27-16-9(3)14(22)13(18(23)25-4)8(2)15(16)26-17/h5-6,21-22H,1-4H3
IUPAC	methyl 10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
Molecular Weight	372.08
Pubchem Id	5379546
Chembl Id	CHEMBL177021

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
Q7ZJM1	BXGT017268	Integrase	unreviewed	-	pol	Inhibition	'='	96	%
Q7ZJM1	BXGT017268	Integrase	unreviewed	-	pol	Inhibition	'='	97	%
Q7ZJM1	BXGT017268	Integrase	unreviewed	-	pol	IC50	'='	26000	nM
Q7ZJM1	BXGT017268	Integrase	unreviewed	-	pol	IC50	'='	4400	nM
Q7ZJM1	BXGT017268	Integrase	unreviewed	-	pol	IC50	'='	5400	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04013	Ocimum gratissimum	Ocimum gratissimum	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}