acompound

Showing entry for Heroin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0041912
Compound Name	Heroin
Structure
Formula	C21H23NO5
InchiKey	GVGLGOZIDCSQPN-PVHGPHFFSA-N
SMILES	CC(=O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC(=O)C
Inchi	InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1
IUPAC	[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate
Molecular Weight	369.16
Pubchem Id	5462328
Chembl Id	CHEMBL459324

Targets of Information Source

DrugBank

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
P35372	BXGT009823	Mu-type opioid receptor	reviewed	G-protein coupled receptor	OPRM1	approved; illicit; investigational	agonist
P41145	BXGT010225	Kappa-type opioid receptor	reviewed	G-protein coupled receptor	OPRK1	approved; illicit; investigational	agonist
P41143	BXGT010223	Delta-type opioid receptor	reviewed	G-protein coupled receptor	OPRD1	approved; illicit; investigational	agonist
P23141	BXGT008830	Liver carboxylesterase 1	reviewed	Enzyme	CES1	approved; illicit; investigational	-

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
P23141	BXGT008830	Liver carboxylesterase 1	reviewed	Enzyme	CES1	Km	'='	6300000	nM
P23141	BXGT008830	Liver carboxylesterase 1	reviewed	Enzyme	CES1	pKm	'='	2	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00402	Opium poppy	Papaver somniferum	Herbs and Spices

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}