(1R,4Z,6R,7S,17R)-4-Ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
| Internal ID | d9fb4cff-b3b3-46d4-bbbf-3e724f7b062d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| SMILES (Canonical) | CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C |
| SMILES (Isomeric) | C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C |
| InChI | InChI=1S/C18H25NO5/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/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18+/m1/s1 |
| InChI Key | HKODIGSRFALUTA-VMMLDVGYSA-N |
| Popularity | 73 references in papers |
| Molecular Formula | C18H25NO5 |
| Molecular Weight | 335.40 g/mol |
| Exact Mass | 335.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 1.10 |
| (1R,4Z,6R,7S,17R)-4-Ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
![2D Structure of (1R,4Z,6R,7S,17R)-4-Ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c0a16d60-8624-11ee-ab43-7fdc41a1add8.jpg "2D Structure of (1R,4Z,6R,7S,17R)-4-Ethylidene-7-hydroxy-6,7-dimethyl-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.72% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.13% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.06% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.03% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.23% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.62% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.51% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.70% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.56% | 98.95% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.22% | 82.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.74% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.28% | 89.00% |
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.
| Jacobaea maritima subsp. maritima |
| Jacobaea subalpina |
| Senecio magnificus |
| Senecio ovatus subsp. ovatus |
| Senecio vulgaris |
| PubChem | 12299896 |
| LOTUS | LTS0265345 |
| wikiData | Q105029821 |