acompound

Showing entry for echinuline

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0049185
Compound Name	echinuline
Structure
Formula	C29H39N3O2
InchiKey	DIKMWTRJIZQJMY-CYFREDJKSA-N
SMILES	C=CC(c1[nH]c2c(c1C[C@@H]1N=C(O)[C@@H](N=C1O)C)cc(cc2CC=C(C)C)CC=C(C)C)(C)C
Inchi	InChI=1S/C29H39N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-15,19,24,32H,1,12-13,16H2,2-8H3,(H,30,34)(H,31,33)/t19-,24-/m0/s1
IUPAC	(3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
Molecular Weight	461.3
Pubchem Id	115252
Chembl Id	CHEMBL251450

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	BXGT009355	Nitric oxide synthase, inducible	reviewed		Nos2	-	>50000	-	-

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
P35372	BXGT009823	Mu-type opioid receptor	reviewed	G-protein coupled receptor	OPRM1	Activity	'<'	40	%
P29477	BXGT009355	Nitric oxide synthase, inducible	reviewed	-	Nos2	IC50	'>'	50000	nM
P41143	BXGT010223	Delta-type opioid receptor	reviewed	G-protein coupled receptor	OPRD1	Activity	'<'	40	%
P34972	BXGT009779	Cannabinoid receptor 2	reviewed	G-protein coupled receptor	CNR2	Activity	'<'	40	%
P21554	BXGT008662	Cannabinoid receptor 1	reviewed	G-protein coupled receptor	CNR1	Activity	'<'	40	%
P41145	BXGT010225	Kappa-type opioid receptor	reviewed	G-protein coupled receptor	OPRK1	Activity	'<'	40	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04691	Oroxylum indicum	Oroxylum indicum	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}