[(1S,2S,4S)-2-[(6R,7E,9S)-6,9-dihydroxy-3,8-dimethyl-10-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dienyl]-4-hydroxy-1,3,3-trimethylcyclohexyl] acetate
| Internal ID | c352573e-5da1-4b87-81ac-cfa354c5bb53 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,2S,4S)-2-[(6R,7E,9S)-6,9-dihydroxy-3,8-dimethyl-10-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dienyl]-4-hydroxy-1,3,3-trimethylcyclohexyl] acetate |
| SMILES (Canonical) | CC1=CCC(=O)C(C1CC(C(=CC(CC=C(C)CCC2C(C(CCC2(C)OC(=O)C)O)(C)C)O)C)O)(C)C |
| SMILES (Isomeric) | CC1=CCC(=O)C([C@@H]1C[C@@H](/C(=C/[C@@H](CC=C(C)CC[C@@H]2[C@@](CC[C@@H](C2(C)C)O)(C)OC(=O)C)O)/C)O)(C)C |
| InChI | InChI=1S/C32H52O6/c1-20(11-14-27-31(7,8)29(37)16-17-32(27,9)38-23(4)33)10-13-24(34)18-22(3)26(35)19-25-21(2)12-15-28(36)30(25,5)6/h10,12,18,24-27,29,34-35,37H,11,13-17,19H2,1-9H3/b20-10?,22-18+/t24-,25-,26+,27+,29+,32+/m1/s1 |
| InChI Key | OWTUXEJSNHQPGD-YIRNKGQUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O6 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S)-2-[(6R,7E,9S)-6,9-dihydroxy-3,8-dimethyl-10-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dienyl]-4-hydroxy-1,3,3-trimethylcyclohexyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c67b7130-82e6-11ee-880d-b1590f03effe.jpg "2D Structure of [(1S,2S,4S)-2-[(6R,7E,9S)-6,9-dihydroxy-3,8-dimethyl-10-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dienyl]-4-hydroxy-1,3,3-trimethylcyclohexyl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.87% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.01% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.84% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.74% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.70% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.99% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.40% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.59% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.34% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.80% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.32% | 85.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.32% | 91.19% |
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 | 162886528 |
| LOTUS | LTS0084851 |
| wikiData | Q105202292 |