isothebaine
AlkaPlorer ID: AK048300
Synonym: '', '2,11-Dimethoxy-1-hydroxyaporphine', 'Isothebaine', '1-Hydroxy-2,11-dimethoxyaporphine'
IUPAC Name: (6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
Structure
SMILES: COC1=CC2=C3C(=C1O)C1=C(OC)C=CC=C1C[C@@H]3N(C)CC2
InChI: InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1
InChIKey: RQCOQZNIQLKGTN-ZDUSSCGKSA-N
Reference
Alkaloids of Papaver orientale L.
PubChem CID: 11281
CAS: 568-21-8
LOTUS: LTS0136198
SuperNatural Ⅲ: SN0332208-02
NPASS: NPC313513
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Papaver orientale | Papaver | Papaveraceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 311.3810000000001
TPSA？: 41.93
MolLogP？: 3.161500000000001
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Electrophorus electricus | Acetylcholinesterase | IC50 | 260000.0 | nM | 10.1021/acs.jnatprod.1c00980 |
| Electrophorus electricus | Acetylcholinesterase | Ki | 68000.0 | nM | 10.1021/acs.jnatprod.1c00980 |
| Equus caballus | Cholinesterase | IC50 | 2800.0 | nM | 10.1021/acs.jnatprod.1c00980 |
| Equus caballus | Cholinesterase | Ki | 600.0 | nM | 10.1021/acs.jnatprod.1c00980 |
| Homo sapiens | Acetylcholinesterase | IC50 | nan | None | 10.1021/acs.jnatprod.1c00980 |
| Homo sapiens | Acetylcholinesterase | Ki | nan | None | 10.1021/acs.jnatprod.1c00980 |