acompound

Showing entry for 4-O-Demethylmanassantin B

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0040787
Compound Name	4-O-Demethylmanassantin B
Structure
Formula	C40H46O11
InchiKey	WQSGIPAMJXWYGZ-NPIUFYBCSA-N
SMILES	COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc2c(c1)OCO2)O)C
Inchi	InChI=1S/C40H46O11/c1-21-22(2)40(28-11-15-32(35(19-28)46-7)50-24(4)38(43)26-9-13-30-36(17-26)48-20-47-30)51-39(21)27-10-14-31(34(18-27)45-6)49-23(3)37(42)25-8-12-29(41)33(16-25)44-5/h8-19,21-24,37-43H,20H2,1-7H3/t21-,22-,23-,24-,37+,38+,39+,40+/m1/s1
IUPAC	4-[(1R,2R)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-hydroxypropyl]-2-methoxyphenol
Molecular Weight	702.3
Pubchem Id	10055535
Chembl Id	CHEMBL445601

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
Q99814	BXGT019965	Endothelial PAS domain-containing protein 1	reviewed	Transcription factor	EPAS1	Activity	'<'	50	%
Q16665	BXGT013653	Hypoxia-inducible factor 1-alpha	reviewed	Transcription factor	HIF1A	Activity	'<'	50	%
Q99814	BXGT019965	Endothelial PAS domain-containing protein 1	reviewed	Transcription factor	EPAS1	Activity	-	-	-
Q16665	BXGT013653	Hypoxia-inducible factor 1-alpha	reviewed	Transcription factor	HIF1A	Activity	-	-	-
Q99814	BXGT019965	Endothelial PAS domain-containing protein 1	reviewed	Transcription factor	EPAS1	IC50	'='	30	nM
Q16665	BXGT013653	Hypoxia-inducible factor 1-alpha	reviewed	Transcription factor	HIF1A	IC50	'='	30	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01284	Saururus cernuus	Saururus cernuus	Medicinal Plant
BXGF03056	Saururus chinensis	Saururus chinensis	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}