[7-acetyloxy-6-[2-(7-acetyloxy-3-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate
| Internal ID | 7f9525e4-f613-4b84-a0e9-7cc6bf9920c6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [7-acetyloxy-6-[2-(7-acetyloxy-3-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H60O9/c1-22(37)41-28-15-19-34(9)26(36(11,43-24(3)39)21-17-30(34)45-32(28,6)7)13-12-25-33(8)18-14-27(40)31(4,5)44-29(33)16-20-35(25,10)42-23(2)38/h25-30,40H,12-21H2,1-11H3 |
| InChI Key | KOEDNAUCAQUYGG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H60O9 |
| Molecular Weight | 636.90 g/mol |
| Exact Mass | 636.42373349 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of [7-acetyloxy-6-[2-(7-acetyloxy-3-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a52a7700-8465-11ee-a2b2-a90b68f0c213.jpg "2D Structure of [7-acetyloxy-6-[2-(7-acetyloxy-3-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate")
| 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 | 98.20% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.93% | 85.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 92.58% | 97.28% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.34% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.69% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.93% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.47% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.75% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.52% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.73% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.43% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.87% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.27% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.50% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.22% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.02% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.52% | 98.95% |
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.
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| There are no matching plants. |
| PubChem | 73837330 |
| LOTUS | LTS0180933 |
| wikiData | Q105143767 |