3,5-dihydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
| Internal ID | 3109b156-b59d-4804-94df-bc392b7e985e |
| 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]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| SMILES (Canonical) | CC(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) | CC(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/C30H44O5/c1-17(2)10-14-30(15-11-18(3)4)27(33)23(26(32)24(28(30)34)25(31)20(7)8)22-16-21(19(5)6)12-13-29(22,9)35/h10-11,20-22,32-33,35H,5,12-16H2,1-4,6-9H3/t21-,22+,29+/m0/s1 |
| InChI Key | NCFPHBHTPSXYFH-DKGMKSHISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O5 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 6.60 |
| BDBM50090184 |
![2D Structure of 3,5-dihydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/41c7ed60-862a-11ee-9256-07d064b9cae2.jpg "2D Structure of 3,5-dihydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.76% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.73% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.69% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.11% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.66% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.60% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.52% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.44% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.13% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.25% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.90% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.74% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.71% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.62% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.43% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.85% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.68% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.31% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.96% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.02% | 91.03% |
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 | 122178953 |
| LOTUS | LTS0035876 |
| wikiData | Q105177162 |