methyl (2S)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
| Internal ID | ef6757ac-3b9a-43ae-9f96-3b9e41042b42 |
| Taxonomy | Alkaloids and derivatives > Corynanthean-type alkaloids |
| IUPAC Name | methyl (2S)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate |
| SMILES (Canonical) | COC(=O)C(CO)C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3 |
| SMILES (Isomeric) | COC(=O)[C@H](CO)[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3 |
| InChI | InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,13,16-17,19,22,24H,1,8-12H2,2H3/t13-,16-,17+,19-/m0/s1 |
| InChI Key | JGKCGXVOATXMRM-KUZCPNRJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26N2O3 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.19434270 g/mol |
| Topological Polar Surface Area (TPSA) | 65.60 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of methyl (2S)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/110d5d70-8595-11ee-9d4d-f7c5f0d7550f.jpg "2D Structure of methyl (2S)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL214 | P08908 | Serotonin 1a (5-HT1a) receptor |
100 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.85% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.27% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.83% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.82% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.98% | 91.49% |
| CHEMBL240 | Q12809 | HERG | 88.43% | 89.76% |
| CHEMBL5028 | O14672 | ADAM10 | 88.37% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.60% | 99.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.32% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.31% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.59% | 94.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.25% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.58% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.44% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Catharanthus roseus |
| PubChem | 162868370 |
| LOTUS | LTS0235012 |
| wikiData | Q105127474 |