(1S,4E,7R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
| Internal ID | c344e27b-e9c6-4c10-9669-8236d522bfed |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | (1S,4E,7R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| SMILES (Canonical) | CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O |
| SMILES (Isomeric) | C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CCN3C2[C@H](CC3)OC1=O)(C)O |
| InChI | InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15?,18+/m0/s1 |
| InChI Key | FCEVNJIUIMLVML-MIULREJOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H23NO5 |
| Molecular Weight | 333.40 g/mol |
| Exact Mass | 333.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of (1S,4E,7R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/266b9940-863a-11ee-a717-19e51c915666.jpg "2D Structure of (1S,4E,7R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.39% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.80% | 83.57% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.96% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.76% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.57% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.65% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.72% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.32% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.98% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.13% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.85% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.84% | 82.69% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.84% | 93.40% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.61% | 96.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.34% | 82.38% |
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.
| Jacobaea aquatica |
| Jacobaea vulgaris |
| Senecio inaequidens |
| Senecio integerrimus var. ochroleucus |
| Senecio pterophorus |
| Senecio vulgaris |
| PubChem | 91746605 |
| LOTUS | LTS0266194 |
| wikiData | Q104253273 |