acompound

Showing entry for Nelumal A

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0013500
Compound Name	Nelumal A
Structure
Formula	C21H28O4
InchiKey	YXLSEBZIZVYKKV-NRHDHWSESA-N
SMILES	O=C/C=C/c1cc(OC)c(c(c1)OC)OC/C=C(/CCC=C(C)C)\C
Inchi	InChI=1S/C21H28O4/c1-16(2)8-6-9-17(3)11-13-25-21-19(23-4)14-18(10-7-12-22)15-20(21)24-5/h7-8,10-12,14-15H,6,9,13H2,1-5H3/b10-7+,17-11+
IUPAC	(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dimethoxyphenyl]prop-2-enal
Molecular Weight	344.2
Pubchem Id	11175348
Chembl Id	CHEMBL464705

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
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	FC	'='	1	-
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	FC	'='	1	-
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	FC	'='	0	-
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	FC	'='	3	-
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	FC	'='	0	-
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	FC	'='	15	-
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	FC	'='	6	-
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Activity	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF05982	Ligularia nelumbifolia	Ligularia nelumbifolia	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}