[(1S,2R,3S,4R)-1-hydroxy-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 | db5650ab-8a29-4585-8d23-0a3db29ccb12 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [(1S,2R,3S,4R)-1-hydroxy-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)O)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)O)OC(=O)C |
| InChI | InChI=1S/C22H36O4/c1-8-21(6,25)12-13-22(7)14(2)19(26-15(3)23)18(24)17-16(22)10-9-11-20(17,4)5/h8,14,18-19,24-25H,1,9-13H2,2-7H3/t14-,18+,19-,21+,22-/m1/s1 |
| InChI Key | XKQBKQUOQCQQBX-MHMMHEKKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4R)-1-hydroxy-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/2023/11/46cb3f30-83f7-11ee-a80a-010fb4ed497c.jpg "2D Structure of [(1S,2R,3S,4R)-1-hydroxy-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 | 97.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.28% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.05% | 91.07% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.77% | 90.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.71% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.69% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.65% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.25% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.42% | 94.75% |
| CHEMBL5028 | O14672 | ADAM10 | 82.73% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.51% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.77% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.73% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.52% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.08% | 94.45% |
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 | 162862751 |
| LOTUS | LTS0058050 |
| wikiData | Q105329648 |