(1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
| Internal ID | 18c49f0e-a339-45bf-9871-c9016edf6622 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O5/c1-11-21(6)24(32)31-26(34)23(15-16-28(7,8)36)25(33)30(27(31)35,17-14-20(4)5)18-22(29(31,9)10)13-12-19(2)3/h12,14,21-22,33,36H,11,13,15-18H2,1-10H3/t21-,22-,30+,31-/m1/s1 |
| InChI Key | VQVLNWYUSDHDBZ-CDFCBCNWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O5 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of (1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c3f25940-850b-11ee-85f9-1dd2df8fa707.jpg "2D Structure of (1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.40% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.09% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.18% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.63% | 89.34% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.94% | 95.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.55% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.71% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.33% | 89.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.89% | 99.35% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.87% | 92.68% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.24% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.39% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.50% | 99.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.33% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.17% | 97.50% |
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.
| Garcinia subelliptica |
| PubChem | 163044486 |
| LOTUS | LTS0233658 |
| wikiData | Q105291536 |