(1R,6R,7S,17S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
| Internal ID | c3de9259-6704-47d1-b580-069419f7c15c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,6R,7S,17S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-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)(CO)O)C |
| SMILES (Isomeric) | CC=C1C[C@H]([C@@](C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC1=O)(CO)O)C |
| InChI | InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/t11-,14-,15+,18-/m1/s1 |
| InChI Key | BCJMNZRQJAVDLD-ZKRNXSKHSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C18H25NO6 |
| Molecular Weight | 351.40 g/mol |
| Exact Mass | 351.16818752 g/mol |
| Topological Polar Surface Area (TPSA) | 96.30 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (1R,6R,7S,17S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7ba146f0-8565-11ee-972f-05f7a72b3603.jpg "2D Structure of (1R,6R,7S,17S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.64% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.51% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.89% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.68% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.90% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.47% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.41% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.52% | 93.40% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.29% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.88% | 99.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.82% | 94.66% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.16% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 126968828 |
| LOTUS | LTS0140521 |
| wikiData | Q104250414 |