(3S,5As,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
| Internal ID | e0618d8c-b872-4978-99ba-a290cc633d0b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O4/c1-19-9-10-22-21(13-17-29(22,7)32)26(2,3)20(19)11-12-23-28(6)16-14-24(31)27(4,5)34-25(28)15-18-30(23,8)33/h9,20-25,31-33H,10-18H2,1-8H3/t20-,21+,22+,23+,24+,25+,28+,29+,30-/m1/s1 |
| InChI Key | LVWWPNAIMBYRKG-RSNOKGJTSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C30H52O4 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 476.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (3S,5As,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/845b3f80-85fc-11ee-841a-f7918fbf4fa9.jpg "2D Structure of (3S,5As,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.13% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.97% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.45% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.71% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.95% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.24% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.43% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.13% | 89.05% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.06% | 89.63% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.22% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.74% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.03% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.89% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.40% | 94.45% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.21% | 85.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.77% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.35% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.06% | 95.89% |
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 | 23428145 |
| LOTUS | LTS0094901 |
| wikiData | Q104251782 |