Phyto4Health

Diacetylmorphine

Representations & DB's id

ChEBI: CHEBI:27808
ChEMBL: CHEMBL459324
PubChem: 5462328
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
Standard 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
Standard InChI Key: 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

Molecular propeties

AlogP: 1.99
Hydrogen bonds acceptors: 6
Hydrogen bonds donors: 0
Rotatable bonds: 2
Number of rings: 5
Molecular Weight: 369.16
Topological polar surface area: 65.1
Number of aromatic rings: 1
Fsp3: 0.524
Number of carbons: 21

Plant sources

Part of plant Plant name Ref.
PericarpiumPapaver somniferum

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.