methyl (Z)-2-[(2S,3R,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
| Internal ID | db553fd7-de93-4f2b-844b-87a2ea9ef79f |
| Taxonomy | Alkaloids and derivatives > Corynanthean-type alkaloids |
| IUPAC Name | methyl (Z)-2-[(2S,3R,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate |
| SMILES (Canonical) | CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC |
| SMILES (Isomeric) | CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)NC4=C3C(=CC=C4)OC |
| InChI | InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13-/t14-,16-,19-/m0/s1 |
| InChI Key | LELBFTMXCIIKKX-QCKBJSBLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30N2O4 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.22055744 g/mol |
| Topological Polar Surface Area (TPSA) | 63.80 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of methyl (Z)-2-[(2S,3R,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/c91f2840-8543-11ee-a856-b91a5985d401.jpg "2D Structure of methyl (Z)-2-[(2S,3R,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL237 | P41145 | Kappa opioid receptor |
198 nM 116 nM |
Ki Ki |
via Super-PRED
via Super-PRED |
| CHEMBL233 | P35372 | Mu opioid receptor |
39.2 nM 161 nM |
EC50 Ki |
via Super-PRED
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 | 99.62% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.89% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.81% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.46% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.33% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.58% | 97.25% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 88.82% | 91.79% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.56% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.03% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.21% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.51% | 86.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.38% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.35% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.71% | 94.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.27% | 98.59% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.59% | 99.23% |
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.
| Mitragyna speciosa |
| PubChem | 26176707 |
| LOTUS | LTS0093758 |
| wikiData | Q105150631 |