(3R,5aR,6R,7S,9aR)-6-[2-[(5S,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-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 | 849645fe-9520-4201-bf85-fe9d0bb4bbf6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,5aR,6R,7S,9aR)-6-[2-[(5S,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-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) | CC1=C(C(C(CC1)O)(C)CC=CC(C)(C)O)CCC2C3(CCC(C(OC3CCC2(C)O)(C)C)O)C |
| SMILES (Isomeric) | CC1=C([C@]([C@H](CC1)O)(C)C/C=C/C(C)(C)O)CC[C@@H]2[C@]3(CC[C@H](C(O[C@@H]3CC[C@]2(C)O)(C)C)O)C |
| InChI | InChI=1S/C30H52O5/c1-20-10-13-24(32)28(6,17-9-16-26(2,3)33)21(20)11-12-22-29(7)18-14-23(31)27(4,5)35-25(29)15-19-30(22,8)34/h9,16,22-25,31-34H,10-15,17-19H2,1-8H3/b16-9+/t22-,23-,24+,25-,28+,29-,30+/m1/s1 |
| InChI Key | WGFRLFUPNNMWTL-KHLMHKRBSA-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 | 3.60 |
| There are no found synonyms. |
![2D Structure of (3R,5aR,6R,7S,9aR)-6-[2-[(5S,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-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/2023/11/5d18c850-874e-11ee-932a-d1cf169d90c4.jpg "2D Structure of (3R,5aR,6R,7S,9aR)-6-[2-[(5S,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-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 | 98.41% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 95.31% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.83% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.28% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.25% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.96% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.31% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.31% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.43% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.30% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.28% | 97.79% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.70% | 99.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.57% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.28% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.19% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.08% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.73% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 80.42% | 97.50% |
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 | 102318762 |
| LOTUS | LTS0077076 |
| wikiData | Q105304468 |