(1S,4R,8S,10R)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-[(2S)-2-methylbutanoyl]-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
| Internal ID | 31316cee-a62f-417b-841f-57f3f80e5530 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (1S,4R,8S,10R)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-[(2S)-2-methylbutanoyl]-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| SMILES (Canonical) | CCC(C)C(=O)C12C(=O)C3=C(C(C1=O)(CC(C2(C)C)CC=C(C)C)CC=C(C)C)OC(C3)C(C)(C)O |
| SMILES (Isomeric) | CC[C@H](C)C(=O)[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@H](C2(C)C)CC=C(C)C)CC=C(C)C)O[C@H](C3)C(C)(C)O |
| InChI | InChI=1S/C31H46O5/c1-11-20(6)24(32)31-25(33)22-16-23(29(9,10)35)36-26(22)30(27(31)34,15-14-19(4)5)17-21(28(31,7)8)13-12-18(2)3/h12,14,20-21,23,35H,11,13,15-17H2,1-10H3/t20-,21+,23+,30-,31+/m0/s1 |
| InChI Key | JLTYOSMJDLPOFE-IVCKNKHGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O5 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (1S,4R,8S,10R)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-[(2S)-2-methylbutanoyl]-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a9728db0-86d0-11ee-99d7-691944600df9.jpg "2D Structure of (1S,4R,8S,10R)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-[(2S)-2-methylbutanoyl]-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.70% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.82% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.56% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.46% | 94.73% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.90% | 95.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.72% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.74% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.52% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.14% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.83% | 96.90% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.34% | 92.62% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.21% | 95.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.50% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.18% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.53% | 93.56% |
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 | 162859811 |
| LOTUS | LTS0067067 |
| wikiData | Q105131095 |