[5-(3-Hydroxy-3-methylpent-4-enyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-yl] acetate
| Internal ID | 124fa459-48ee-4bfa-ba43-e3c436068826 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [5-(3-hydroxy-3-methylpent-4-enyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-yl] acetate |
| SMILES (Canonical) | CC1CC=C2C(C1(C)CCC(C)(C=C)O)CCC(C2(C)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC=C2C(C1(C)CCC(C)(C=C)O)CCC(C2(C)C)OC(=O)C |
| InChI | InChI=1S/C22H36O3/c1-8-21(6,24)13-14-22(7)15(2)9-10-17-18(22)11-12-19(20(17,4)5)25-16(3)23/h8,10,15,18-19,24H,1,9,11-14H2,2-7H3 |
| InChI Key | XUPNIOLTVLUQEA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [5-(3-Hydroxy-3-methylpent-4-enyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9f7ad6d0-860f-11ee-ab30-9dc71c45259f.jpg "2D Structure of [5-(3-Hydroxy-3-methylpent-4-enyl)-1,1,5,6-tetramethyl-2,3,4,4a,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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.26% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.33% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.16% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.11% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.97% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.28% | 91.19% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.59% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.20% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.17% | 91.07% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.94% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.05% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.79% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.85% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.68% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.43% | 95.89% |
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 agnus-castus |
| PubChem | 74390710 |
| LOTUS | LTS0083642 |
| wikiData | Q105342495 |