methyl (1S,12R,14R,19R)-14-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
| Internal ID | 9b0575a8-4ca2-421a-b87e-dae22e8ea8c9 |
| Taxonomy | Alkaloids and derivatives > Plumeran-type alkaloids |
| IUPAC Name | methyl (1S,12R,14R,19R)-14-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate |
| SMILES (Canonical) | CCC1CC2CC(=C3C4(C2N(C1)CC4)C5=CC=CC=C5N3)C(=O)OC |
| SMILES (Isomeric) | CC[C@@H]1C[C@@H]2CC(=C3[C@]4([C@@H]2N(C1)CC4)C5=CC=CC=C5N3)C(=O)OC |
| InChI | InChI=1S/C21H26N2O2/c1-3-13-10-14-11-15(20(24)25-2)18-21(8-9-23(12-13)19(14)21)16-6-4-5-7-17(16)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19-,21-/m1/s1 |
| InChI Key | HVESDSXDWBFBHK-AJQWGZMRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26N2O2 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.199428076 g/mol |
| Topological Polar Surface Area (TPSA) | 41.60 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of methyl (1S,12R,14R,19R)-14-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ad19dfa0-819b-11ee-abb9-b7a8f0524613.jpg "2D Structure of methyl (1S,12R,14R,19R)-14-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-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 | 99.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.08% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.76% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.59% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.17% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.72% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.58% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.31% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.88% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 86.06% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.02% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.41% | 97.14% |
| CHEMBL240 | Q12809 | HERG | 82.97% | 89.76% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.80% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.32% | 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 eglandulosa |
| PubChem | 13018303 |
| LOTUS | LTS0019182 |
| wikiData | Q105034202 |