Methyl 17-acetyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
| Internal ID | 664a2f46-7843-445f-91dd-f8cdf5e7fdcc |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl 17-acetyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| SMILES (Canonical) | CC(=O)C1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC)C(=O)OC |
| SMILES (Isomeric) | CC(=O)C1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC)C(=O)OC |
| InChI | InChI=1S/C22H26N2O4/c1-12(25)17-8-13-10-22(21(26)28-3)19-16(6-7-24(11-13)20(17)22)15-5-4-14(27-2)9-18(15)23-19/h4-5,9,13,17,20,23H,6-8,10-11H2,1-3H3 |
| InChI Key | DHNVEFDPJJFMQT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O4 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.18925731 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of Methyl 17-acetyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/bce5c0b0-83a4-11ee-b6a5-1fd907256333.jpg "2D Structure of Methyl 17-acetyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.11% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.05% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.66% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 91.06% | 91.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.77% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.82% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.21% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.95% | 94.08% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 87.68% | 98.44% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.95% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.58% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.31% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.27% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.30% | 85.30% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.90% | 98.59% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.67% | 100.00% |
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.
| Tabernaemontana corymbosa |
| PubChem | 85350620 |
| LOTUS | LTS0173085 |
| wikiData | Q104980521 |