methyl (1S,12R,13R,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
| Internal ID | 81cdfa5d-eeb9-44b7-990d-7b0e774d575a |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | methyl (1S,12R,13R,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate |
| SMILES (Canonical) | CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)C(=O)OC |
| SMILES (Isomeric) | C/C=C\1/CN2[C@H]3C[C@H]1[C@H]([C@H]2CC4=C3NC5=CC=CC=C45)C(=O)OC |
| InChI | InChI=1S/C20H22N2O2/c1-3-11-10-22-16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24-2/h3-7,13,16-18,21H,8-10H2,1-2H3/b11-3-/t13-,16-,17+,18-/m1/s1 |
| InChI Key | VXRAIAAMNNTQES-WLDRUEIOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22N2O2 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.168127949 g/mol |
| Topological Polar Surface Area (TPSA) | 45.30 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of methyl (1S,12R,13R,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3ab0c580-8641-11ee-957a-a1fd3131006b.jpg "2D Structure of methyl (1S,12R,13R,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-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 | 98.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.34% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.45% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.06% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.63% | 98.75% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.55% | 95.51% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.86% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.07% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.39% | 98.59% |
| CHEMBL5028 | O14672 | ADAM10 | 82.32% | 97.50% |
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 pachysiphon |
| Tabernaemontana stapfiana |
| PubChem | 163189580 |
| LOTUS | LTS0072301 |
| wikiData | Q105298707 |