3,5-dihydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
| Internal ID | 80940ea5-9a72-40e8-9ab5-870469b8d7d3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 3,5-dihydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-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)CC2C(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[C@H]2[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)22(26(32)24(28(30)34)25(31)20(7)8)16-23-21(19(5)6)12-13-29(23,9)35/h10-11,20-21,23,32-33,35H,5,12-16H2,1-4,6-9H3/t21-,23-,29+/m0/s1 |
| InChI Key | HQQVCLPKNAOYCV-HKLKAILGSA-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 | 6.70 |
| There are no found synonyms. |
![2D Structure of 3,5-dihydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/29290940-8514-11ee-9e0f-cf8e11c32492.jpg "2D Structure of 3,5-dihydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.53% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.91% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.63% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.50% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.05% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.86% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.57% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.81% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.42% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.72% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.41% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.29% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.03% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.36% | 98.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.29% | 96.95% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.14% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.66% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.40% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.29% | 92.88% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.10% | 93.04% |
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 ascyron |
| Hypericum henryi |
| PubChem | 14502640 |
| LOTUS | LTS0050482 |
| wikiData | Q105032390 |