[8-[(4-Hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] 8-methyldeca-2,4,6-trienoate
| Internal ID | 21fea97c-cd73-47b4-b93e-4cc913c6eb4a |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] 8-methyldeca-2,4,6-trienoate |
| SMILES (Canonical) | CCC(C)C=CC=CC=CC(=O)OC1CCC2(C3CCC(=C)C(C3(CCC2OC1(C)C)C)CC4=C(C(=C(OC4=O)C)C)O)C |
| SMILES (Isomeric) | CCC(C)C=CC=CC=CC(=O)OC1CCC2(C3CCC(=C)C(C3(CCC2OC1(C)C)C)CC4=C(C(=C(OC4=O)C)C)O)C |
| InChI | InChI=1S/C38H54O6/c1-10-24(2)15-13-11-12-14-16-33(39)43-31-19-22-38(9)30-18-17-25(3)29(23-28-34(40)26(4)27(5)42-35(28)41)37(30,8)21-20-32(38)44-36(31,6)7/h11-16,24,29-32,40H,3,10,17-23H2,1-2,4-9H3 |
| InChI Key | XLANVXCSOWPNLV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H54O6 |
| Molecular Weight | 606.80 g/mol |
| Exact Mass | 606.39203944 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
![2D Structure of [8-[(4-Hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] 8-methyldeca-2,4,6-trienoate](https://plantaedb.com/storage/docs/compounds/2023/11/4ab63d20-8606-11ee-ac4a-17df325975a5.jpg "2D Structure of [8-[(4-Hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] 8-methyldeca-2,4,6-trienoate")
| 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 | 99.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.00% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.62% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.49% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.08% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.38% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.97% | 89.63% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.96% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.58% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.51% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.46% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.31% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.52% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.94% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.53% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.98% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.62% | 96.47% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.82% | 96.43% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.82% | 99.43% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.76% | 96.00% |
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.
| There are no matching plants. |
| PubChem | 76182991 |
| LOTUS | LTS0079676 |
| wikiData | Q104201087 |