(1S,5S,7R,8S)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
| Internal ID | 93eceb3b-a54c-4310-b851-44525bc49b12 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1S,5S,7R,8S)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
| SMILES (Canonical) | CC(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) | CC(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/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m1/s1 |
| InChI Key | KGSZHKRKHXOAMG-QFBSZDFWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H52O4 |
| Molecular Weight | 536.80 g/mol |
| Exact Mass | 536.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 9.60 |
| There are no found synonyms. |
![2D Structure of (1S,5S,7R,8S)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c5eebee0-86a3-11ee-9995-fbaa3a27d021.jpg "2D Structure of (1S,5S,7R,8S)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)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 |
|---|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor |
27 nM |
Ki |
via Super-PRED
|
| CHEMBL5658 | O14684 | Prostaglandin E synthase |
30 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.98% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.67% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.78% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.85% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.67% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.30% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.95% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.95% | 95.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.56% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.32% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.75% | 90.08% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.31% | 83.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.04% | 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 perforatum |
| PubChem | 45112300 |
| LOTUS | LTS0273750 |
| wikiData | Q105140965 |