Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| November 18th, 2010 |
23 |
Yes
|
Other Names:
(5alpha)-6,7,8,14-Tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan hydrochloride; 6,7,8,14-Tetradehydro-4,5-alpha-epoxy-3,6-dimethoxy-17-methylmorphinan hydrochloride; EINECS 212-704-7; LS-92172; Morphinan, 6,7,8,14-tetradehydro-4,5-alpha-epoxy-3,6
(5R,9R,13S)-4,5-epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien; (5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan; 3-O-methyl-oripavin; 4,5alpha-epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien; Thebaine; paramorphine
115-37-7; C06173; Thebaine
CPD-7710; thebaine
DNC008419
thebaine(1+)
Physical Representations
|
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Vendor Notes
| Note Type |
Comments |
Provided By |
| UniProt Database Links |
DIOX1_PAPSO; DIOX2_PAPSO; DIOX3_PAPSO; SALAT_PAPSO |
ChEBI |
| Patent Database Links |
EP0889045; EP1700601; EP1849460; US2006111381; US2007202049; US2007224129; US2008234257; US2008293695; WO2006019364; WO2007117409; WO2008109156; WO2008140859 |
ChEBI |
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
7400 |
0.31 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
OPRM_HUMAN |
P35372
|
Mu Opioid Receptor, Human |
5600 |
0.32 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
G alpha (i) signalling events |
|
|
G-protein activation |
|
|
Opioid Signalling |
|
|
Peptide ligand-binding receptors |
|
No pre-computed analogs available. Try a structural similarity search.
