(3R,5aR,6R,7S,9aR)-6-[2-[(1R,3aR,7S,8aR)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-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 | 56954ba0-d5b4-4166-81bc-0def8ddf72ee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,5aR,6R,7S,9aR)-6-[2-[(1R,3aR,7S,8aR)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-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/C30H52O5/c1-18-19(26(2,3)20-11-15-29(7,33)21(20)17-22(18)31)9-10-23-28(6)14-12-24(32)27(4,5)35-25(28)13-16-30(23,8)34/h20-25,31-34H,9-17H2,1-8H3/t20-,21-,22+,23-,24-,25-,28-,29-,30+/m1/s1 |
| InChI Key | SERJIGRFXKIBIE-ONGCRIIZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O5 |
| Molecular Weight | 492.70 g/mol |
| Exact Mass | 492.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (3R,5aR,6R,7S,9aR)-6-[2-[(1R,3aR,7S,8aR)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-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/acf06350-85c5-11ee-84bb-11e6c8275f03.jpg "2D Structure of (3R,5aR,6R,7S,9aR)-6-[2-[(1R,3aR,7S,8aR)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.53% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.81% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.92% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.68% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.96% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.47% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.24% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.12% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.92% | 94.75% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.51% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.29% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.21% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.76% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.51% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.04% | 89.00% |
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 | 21588163 |
| LOTUS | LTS0085121 |
| wikiData | Q105251450 |