methyl (1S,15R,17S,18S)-17-[(1R)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
| Internal ID | dade48f3-0af1-4d33-9526-49af7e6116f0 |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1S,15R,17S,18S)-17-[(1R)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
| SMILES (Canonical) | CC(C1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC)O |
| SMILES (Isomeric) | C[C@H]([C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC)O |
| InChI | InChI=1S/C21H26N2O3/c1-12(24)16-9-13-10-21(20(25)26-2)18-15(7-8-23(11-13)19(16)21)14-5-3-4-6-17(14)22-18/h3-6,12-13,16,19,22,24H,7-11H2,1-2H3/t12-,13-,16-,19+,21-/m1/s1 |
| InChI Key | VGDQBNXQAOYMPS-CNMRMDGFSA-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 (1S,15R,17S,18S)-17-[(1R)-1-hydroxyethyl]-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/2023/11/83e0ce80-85f8-11ee-9040-858cea83610f.jpg "2D Structure of methyl (1S,15R,17S,18S)-17-[(1R)-1-hydroxyethyl]-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 | 99.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.17% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.93% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.85% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.70% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.80% | 94.08% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.80% | 92.98% |
| CHEMBL5028 | O14672 | ADAM10 | 87.71% | 97.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.87% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.83% | 97.09% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.56% | 97.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.13% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.97% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.76% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.89% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.59% | 89.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 81.44% | 97.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.96% | 95.89% |
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 calcarea |
| PubChem | 15559733 |
| LOTUS | LTS0081113 |
| wikiData | Q105285733 |