(3S)-3-methyl-5-[(1S,4R,8R,9S,12S)-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl]pentanoic acid
| Internal ID | 722c0756-e1e3-4878-8d81-ff5a00e4d016 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (3S)-3-methyl-5-[(1S,4R,8R,9S,12S)-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl]pentanoic acid |
| SMILES (Canonical) | CC1=CC2C3C(C1CCC(C)CC(=O)O)(CCCC3(C(=O)O2)C)C |
| SMILES (Isomeric) | CC1=C[C@H]2[C@H]3[C@@]([C@H]1CC[C@H](C)CC(=O)O)(CCC[C@]3(C(=O)O2)C)C |
| InChI | InChI=1S/C20H30O4/c1-12(10-16(21)22)6-7-14-13(2)11-15-17-19(14,3)8-5-9-20(17,4)18(23)24-15/h11-12,14-15,17H,5-10H2,1-4H3,(H,21,22)/t12-,14-,15-,17-,19+,20+/m0/s1 |
| InChI Key | XJCVTENZYOPEPX-VDHPAURBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (3S)-3-methyl-5-[(1S,4R,8R,9S,12S)-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/21e9a730-875c-11ee-b0e4-f7ef83d3b6e2.jpg "2D Structure of (3S)-3-methyl-5-[(1S,4R,8R,9S,12S)-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-10-en-9-yl]pentanoic acid")
| 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 | 94.64% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.19% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.00% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.26% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.82% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.08% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.46% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.35% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.58% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.72% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.28% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.42% | 100.00% |
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.
| Hartwrightia floridana |
| PubChem | 163014538 |
| LOTUS | LTS0081537 |
| wikiData | Q105328871 |