(5aR,6R,7S,9aR)-6-[(2Z)-2-[(1R,3aR,6S,8aR)-1,4,4,6-tetramethyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one
| Internal ID | 9857b552-f39b-40c6-a7a4-9edc5cf2ac7a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5aR,6R,7S,9aR)-6-[(2Z)-2-[(1R,3aR,6S,8aR)-1,4,4,6-tetramethyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H60O8/c1-20-10-11-24-23(14-19-36(24,9)44-31-30(40)29(39)28(38)21(2)42-31)32(3,4)22(20)12-13-25-34(7)17-15-26(37)33(5,6)43-27(34)16-18-35(25,8)41/h12,20-21,23-25,27-31,38-41H,10-11,13-19H2,1-9H3/b22-12-/t20-,21-,23+,24+,25+,27+,28-,29+,30+,31-,34+,35-,36+/m0/s1 |
| InChI Key | HNSOBKBOFOVHBX-PTFJVJDNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H60O8 |
| Molecular Weight | 620.90 g/mol |
| Exact Mass | 620.42881887 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (5aR,6R,7S,9aR)-6-[(2Z)-2-[(1R,3aR,6S,8aR)-1,4,4,6-tetramethyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/02d78970-86d2-11ee-9f15-650799076eea.jpg "2D Structure of (5aR,6R,7S,9aR)-6-[(2Z)-2-[(1R,3aR,6S,8aR)-1,4,4,6-tetramethyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.65% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.76% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.74% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.98% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.51% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.24% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.63% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.40% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.00% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.42% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.03% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.98% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.88% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.47% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.20% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.84% | 99.23% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.65% | 98.00% |
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.
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| There are no matching plants. |
| PubChem | 163193358 |
| LOTUS | LTS0220210 |
| wikiData | Q105031039 |