thebaine
AlkaPlorer ID: AK002220
Synonym: 'paramorphine', '(5R,9R,13S)-4,5-epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien', 'Thebaine', '4,5alpha-epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien', '3-O-methyl-oripavin', 'Paramorphine', '(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan', '(-)-Thebaine'
IUPAC Name: (4R,12bS)-7,9-dimethoxy-3-methyl-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium
Structure
SMILES: COC1=CC=C2[C@H]3CC4=C5C(=C(OC)C=C4)OC1[C@@]25CC[NH+]3C
InChI: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18?,19+/m1/s1
InChIKey: FQXXSQDCDRQNQE-WRGHYRGKSA-O
Reference
NPASS: NPC323443
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Papaver somniferum | Papaver | Papaveraceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Camellia sinensis | Camellia | Theaceae | Ericales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Papaver commutatum | Papaver | Papaveraceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 312.38900000000007
TPSA？: 32.13
MolLogP？: 1.0074
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | DNA polymerase iota | Potency | 100000.0 | nM | None |
| Homo sapiens | Geminin | Potency | 20596.2 | nM | None |
| Homo sapiens | Lethal(3)malignant brain tumor-like protein 1 | Potency | 31622.8 | nM | None |
| None | Unchecked | Potency | 12589.3 | nM | None |