methyl (1S,14R,15R,17S,18S)-17-ethyl-14-hydroxy-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
| Internal ID | 3422b16a-e794-4101-9df3-2c713fbfd443 |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1S,14R,15R,17S,18S)-17-ethyl-14-hydroxy-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
| SMILES (Canonical) | CCC1CC2CC3(C1N(C2O)CCC4=C3NC5=CC(=C(C=C45)OC)OC)C(=O)OC |
| SMILES (Isomeric) | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N([C@@H]2O)CCC4=C3NC5=CC(=C(C=C45)OC)OC)C(=O)OC |
| InChI | InChI=1S/C23H30N2O5/c1-5-12-8-13-11-23(22(27)30-4)19-14(6-7-25(20(12)23)21(13)26)15-9-17(28-2)18(29-3)10-16(15)24-19/h9-10,12-13,20-21,24,26H,5-8,11H2,1-4H3/t12-,13+,20-,21+,23+/m0/s1 |
| InChI Key | XGCPCTTUHAFXHF-GGWCBSOGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30N2O5 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.21547206 g/mol |
| Topological Polar Surface Area (TPSA) | 84.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of methyl (1S,14R,15R,17S,18S)-17-ethyl-14-hydroxy-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/8596d2d0-8691-11ee-afdb-4b81ca893ec8.jpg "2D Structure of methyl (1S,14R,15R,17S,18S)-17-ethyl-14-hydroxy-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.07% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.40% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.67% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.38% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.27% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.95% | 98.95% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 90.56% | 91.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.97% | 97.09% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 89.28% | 98.44% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.42% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.86% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.60% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.47% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.47% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.82% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.33% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.78% | 96.77% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.71% | 89.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.58% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.75% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.43% | 97.28% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.09% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.80% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.59% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.45% | 97.25% |
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.
| Tabernaemontana bovina |
| PubChem | 163106545 |
| LOTUS | LTS0071336 |
| wikiData | Q105327498 |