(1R,5R,7R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
| Internal ID | b63deb6e-37e3-4d88-b7c4-1b5fa6031889 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1R,5R,7R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
| SMILES (Canonical) | CCC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C |
| SMILES (Isomeric) | CCC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C |
| InChI | InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3/t27?,28-,34+,35-,36+/m1/s1 |
| InChI Key | MGKCAFQXBAFOSW-MFGNAIENSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C36H54O4 |
| Molecular Weight | 550.80 g/mol |
| Exact Mass | 550.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 10.00 |
| There are no found synonyms. |
![2D Structure of (1R,5R,7R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0803de20-8642-11ee-9612-abe0d6b1ff71.jpg "2D Structure of (1R,5R,7R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione")
| 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 | 98.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.88% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.71% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.50% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.45% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.03% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.15% | 95.69% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.04% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.44% | 97.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.23% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.39% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.79% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.37% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.75% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.38% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.25% | 90.71% |
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 androsaemum |
| Hypericum perforatum |
| PubChem | 100925187 |
| LOTUS | LTS0009768 |
| wikiData | Q104376031 |