methyl (1S,14S,18S)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
| Internal ID | c575a71b-15da-47c5-8a79-744ed6a249ed |
| Taxonomy | Alkaloids and derivatives > Vobasan alkaloids |
| IUPAC Name | methyl (1S,14S,18S)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| SMILES (Canonical) | CC=C1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C |
| SMILES (Isomeric) | CC=C1CN([C@H]2CC3=C(C(=O)C[C@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C |
| InChI | InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/t14-,17+,19+/m1/s1 |
| InChI Key | TYPMTMPLTVSOBU-LJHODMEESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O3 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 62.40 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of methyl (1S,14S,18S)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/93ea6110-86a9-11ee-8518-2301a1cec19d.jpg "2D Structure of methyl (1S,14S,18S)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.73% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.20% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.66% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.27% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.08% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.71% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.97% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.63% | 98.59% |
| CHEMBL228 | P31645 | Serotonin transporter | 87.57% | 95.51% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.51% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.76% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 80.11% | 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 bufalina |
| PubChem | 162863022 |
| LOTUS | LTS0099549 |
| wikiData | Q105267648 |