Isovallesiachotamine
AlkaPlorer ID: AK044140
Synonym: None
IUPAC Name: methyl (2S,12bS)-2-[(Z)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
Structure
SMILES: C/C=C(\C=O)[C@@H]1C[C@H]2C3=C(CCN2C=C1C(=O)OC)C1=CC=CC=C1N3
InChI: InChI=1S/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3+/t16-,19-/m0/s1
InChIKey: NTVLUSJWJRSPSM-AHHXMMTISA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Uncaria rhynchophylla | Uncaria | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Ligusticum sinense | Ligusticum | Apiaceae | Apiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 350.418
TPSA？: 62.4
MolLogP？: 3.289100000000001
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Monoamine oxidase A | IC50 | 870.0 | nM | 10.1021/acs.jmedchem.0c01887 |
| Homo sapiens | Monoamine oxidase B | IC50 | 130000.0 | nM | 10.1021/acs.jmedchem.0c01887 |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | IC12 | 100.0 | ug ml-1 | 10.1021/np020547m |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | IC12 | 250.0 | ug ml-1 | 10.1021/np020547m |