(3R,5aR,7S,9aR)-6-[2-[3-hydroxy-6-(3-hydroxy-4-methylpent-4-enyl)-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
| Internal ID | b6926e09-0809-474b-b24f-baa88955ccc9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,5aR,7S,9aR)-6-[2-[3-hydroxy-6-(3-hydroxy-4-methylpent-4-enyl)-2,6-dimethylcyclohexen-1-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/c1-19(2)22(31)11-15-28(6)16-12-23(32)20(3)21(28)9-10-24-29(7)17-13-25(33)27(4,5)35-26(29)14-18-30(24,8)34/h22-26,31-34H,1,9-18H2,2-8H3/t22?,23?,24?,25-,26-,28?,29-,30+/m1/s1 |
| InChI Key | IKCIATHXZFMGOJ-ZOVDEQLPSA-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 | 4.10 |
| There are no found synonyms. |
![2D Structure of (3R,5aR,7S,9aR)-6-[2-[3-hydroxy-6-(3-hydroxy-4-methylpent-4-enyl)-2,6-dimethylcyclohexen-1-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/2023/11/3bc65e40-8391-11ee-9455-6572752f24a3.jpg "2D Structure of (3R,5aR,7S,9aR)-6-[2-[3-hydroxy-6-(3-hydroxy-4-methylpent-4-enyl)-2,6-dimethylcyclohexen-1-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 | 96.60% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.26% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.81% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.46% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.81% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.13% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.35% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.85% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.42% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.38% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.83% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.35% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.31% | 89.05% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.16% | 94.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.61% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.53% | 97.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.34% | 96.43% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.04% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.01% | 90.08% |
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 | 101096940 |
| LOTUS | LTS0121098 |
| wikiData | Q105114288 |