(1S,4Z,6R,7S,11R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
| Internal ID | e3bd7025-2e75-4bb2-b3d2-3cc34827bb4c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,4Z,6R,7S,11R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione |
| SMILES (Canonical) | CC=C1CC(C(C(=O)OCC2CCN3C2C(CC3)OC1=O)(C)O)C |
| SMILES (Isomeric) | C/C=C\1/C[C@H]([C@](C(=O)OC[C@@H]2CCN3C2[C@H](CC3)OC1=O)(C)O)C |
| InChI | InChI=1S/C18H27NO5/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/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13+,14+,15?,18+/m1/s1 |
| InChI Key | BTHCJHQOYFUIMG-AMPYMHEGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H27NO5 |
| Molecular Weight | 337.40 g/mol |
| Exact Mass | 337.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (1S,4Z,6R,7S,11R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione](https://plantaedb.com/storage/docs/compounds/2023/07/464f17f0-2561-11ee-b5b2-7d177dd7ccaa.jpg "2D Structure of (1S,4Z,6R,7S,11R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.52% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.89% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.73% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.11% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.32% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.11% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.21% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.19% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.68% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.53% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.18% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.57% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.22% | 91.19% |
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.
| Pittocaulon praecox |
| Senecio scandens |
| Senecio vira-vira |
| PubChem | 6428025 |
| NPASS | NPC117172 |
| LOTUS | LTS0234801 |
| wikiData | Q104945610 |