3,5-dihydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
| Internal ID | 1061047e-0f22-4ad8-b5ea-8f91e375a5e6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | 3,5-dihydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| SMILES (Canonical) | CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)C2CC(CCC2(C)O)C(=C)C)O |
| SMILES (Isomeric) | CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)[C@H]2C[C@H](CC[C@@]2(C)O)C(=C)C)O |
| InChI | InChI=1S/C31H46O5/c1-10-21(8)26(32)25-27(33)24(23-17-22(20(6)7)13-14-30(23,9)36)28(34)31(29(25)35,15-11-18(2)3)16-12-19(4)5/h11-12,21-23,33-34,36H,6,10,13-17H2,1-5,7-9H3/t21?,22-,23+,30+/m0/s1 |
| InChI Key | LVXMXPFAKOESBU-HBGBDTIESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H46O5 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 6.90 |
| BDBM50514577 |
![2D Structure of 3,5-dihydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/8bf1d490-8146-11ee-b680-1b9fa1727eaf.jpg "2D Structure of 3,5-dihydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.90% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.40% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.10% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.71% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.24% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.02% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.07% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.05% | 85.30% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.78% | 89.34% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.75% | 99.35% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.53% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.59% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.88% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.92% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.88% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.08% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.92% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.18% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.48% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.39% | 95.93% |
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.
| Hypericum henryi |
| PubChem | 122178962 |
| LOTUS | LTS0073001 |
| wikiData | Q105158119 |