(1S,14R,15E,18R)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid
| Internal ID | 368b3174-55c5-4fac-a8cc-76a27b25480e |
| Taxonomy | Alkaloids and derivatives > Vobasan alkaloids |
| IUPAC Name | (1S,14R,15E,18R)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid |
| SMILES (Canonical) | CC=C1CN(C2CC3=C(C(=O)CC1C2C(=O)O)NC4=CC=CC=C34)C |
| SMILES (Isomeric) | C/C=C\1/CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@H]2C(=O)O)NC4=CC=CC=C34)C |
| InChI | InChI=1S/C20H22N2O3/c1-3-11-10-22(2)16-8-14-12-6-4-5-7-15(12)21-19(14)17(23)9-13(11)18(16)20(24)25/h3-7,13,16,18,21H,8-10H2,1-2H3,(H,24,25)/b11-3-/t13-,16-,18+/m0/s1 |
| InChI Key | IOKGNWYDFHIEMA-KYBQFFIGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22N2O3 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 73.40 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (1S,14R,15E,18R)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/241358e0-8677-11ee-b17d-4f2c4d3b73d0.jpg "2D Structure of (1S,14R,15E,18R)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid")
| 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 | 98.01% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.82% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.37% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.43% | 97.25% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.25% | 95.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.07% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.23% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 80.47% | 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.
| There are no matching plants. |
| PubChem | 162966556 |
| LOTUS | LTS0128667 |
| wikiData | Q105116720 |