Microgrewiapine A
AlkaPlorer ID: AK053938
Synonym: None
IUPAC Name: (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-ol
Structure
SMILES: CCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)N1C
InChI: InChI=1S/C17H29NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h7-12,15-17,19H,4-6,13-14H2,1-3H3/b8-7+,10-9+,12-11+/t15-,16+,17+/m0/s1
InChIKey: ZBJGGLXQNXXXRO-VCZRHBNQSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Microcos paniculata | Microcos | Malvaceae | Malvales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 263.42499999999995
TPSA？: 23.47
MolLogP？: 3.6888000000000014
Number of H-Donors: 1
Number of H-Acceptors: 2
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HT-29 | IC50 | 6800.0 | nM | 10.1021/np3007414 |
| Homo sapiens | Neuronal acetylcholine receptor; alpha3/beta4 | Inhibition | 58.2 | % | 10.1021/np3007414 |
| Homo sapiens | Neuronal acetylcholine receptor; alpha4/beta2 | Inhibition | 74.0 | % | 10.1021/np3007414 |
| None | ADMET | IC50 | 30400.0 | nM | 10.1021/np3007414 |
| None | ADMET | Ratio IC50 | 4.0 | None | 10.1021/np3007414 |