(1R,4S,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
| Internal ID | a9a2e34b-da27-4594-8d16-8136ba8eadba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (1R,4S,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| SMILES (Canonical) | CC(C)C(=O)C12CC(C(C(C1=O)(C(=O)C3=C2OC(C3)C(C)(C)O)CC=C(C)C)(C)C)CC=C(C)C |
| SMILES (Isomeric) | CC(C)C(=O)[C@]12C[C@@H](C([C@](C1=O)(C(=O)C3=C2O[C@@H](C3)C(C)(C)O)CC=C(C)C)(C)C)CC=C(C)C |
| InChI | InChI=1S/C30H44O5/c1-17(2)11-12-20-16-29(23(31)19(5)6)25-21(15-22(35-25)28(9,10)34)24(32)30(26(29)33,27(20,7)8)14-13-18(3)4/h11,13,19-20,22,34H,12,14-16H2,1-10H3/t20-,22-,29-,30-/m0/s1 |
| InChI Key | VSDIWXQPEDKOLG-CZDCCFESSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H44O5 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of (1R,4S,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/042751f0-8743-11ee-b947-ef2c720b531a.jpg "2D Structure of (1R,4S,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.33% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.16% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.89% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.79% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.36% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.99% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.61% | 92.62% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.18% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.08% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 84.69% | 96.01% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.35% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.75% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.05% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.82% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.44% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.28% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.07% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.01% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.67% | 96.61% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.15% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.06% | 92.88% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.34% | 94.00% |
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 | 21573063 |
| LOTUS | LTS0094702 |
| wikiData | Q105292132 |