[(1S,2R,3S,4R)-1-acetyloxy-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate
| Internal ID | 222c7b50-e35b-4eca-8116-50887fb8d5ec |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(1S,2R,3S,4R)-1-acetyloxy-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate |
| SMILES (Canonical) | CC1C(C(C2=C(C1(C)CCC(C)(C=C)O)CCCC2(C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@H](C2=C([C@]1(C)CC[C@](C)(C=C)O)CCCC2(C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C24H38O5/c1-9-23(7,27)13-14-24(8)15(2)20(28-16(3)25)21(29-17(4)26)19-18(24)11-10-12-22(19,5)6/h9,15,20-21,27H,1,10-14H2,2-8H3/t15-,20-,21+,23+,24-/m1/s1 |
| InChI Key | JSGVRMXIAILPPO-LEUNEKCPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4R)-1-acetyloxy-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3cbca5f0-85bf-11ee-b27b-3bfa42a84af0.jpg "2D Structure of [(1S,2R,3S,4R)-1-acetyloxy-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.89% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.37% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.04% | 97.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.44% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.10% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.93% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.52% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.21% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.03% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.28% | 94.75% |
| CHEMBL5028 | O14672 | ADAM10 | 83.02% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.69% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.42% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.36% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.31% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.66% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.49% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.48% | 96.47% |
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.
| Vitex trifolia |
| PubChem | 38362998 |
| LOTUS | LTS0195972 |
| wikiData | Q105134335 |