(4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]cyclohex-2-en-1-one
| Internal ID | a61995a7-97d1-41e0-a7c3-8b947038fee6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=CC(=O)CC(C1(CCC(C)OC2CC(C(C(C2O)O)O)CO)O)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC([C@]1(CC[C@@H](C)O[C@@H]2C[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)O)(C)C |
| InChI | InChI=1S/C20H34O7/c1-11-7-14(22)9-19(3,4)20(11,26)6-5-12(2)27-15-8-13(10-21)16(23)18(25)17(15)24/h7,12-13,15-18,21,23-26H,5-6,8-10H2,1-4H3/t12-,13-,15-,16-,17+,18+,20-/m1/s1 |
| InChI Key | BHXJSTODGQOUCK-IUZKZEOGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O7 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/1e1fda50-823f-11ee-ba62-891b0df75422.jpg "2D Structure of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutyl]cyclohex-2-en-1-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 | 96.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.44% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.28% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.81% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.80% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.79% | 83.57% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.98% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.63% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.19% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.05% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.01% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.68% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.14% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.12% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.75% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.19% | 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.
| Mallotus macrostachyus |
| PubChem | 162948377 |
| LOTUS | LTS0194560 |
| wikiData | Q104936296 |