[(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] (2R)-2-methylbutanoate
| Internal ID | c3ec8a85-572c-4122-8058-43df27088dd1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2(CC3C(CC(C2C(CO1)O)C)OC(=O)C3=C)C |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1[C@]2(C[C@H]3[C@H](C[C@H]([C@@H]2[C@H](CO1)O)C)OC(=O)C3=C)C |
| InChI | InChI=1S/C20H30O6/c1-6-10(2)17(22)26-19-20(5)8-13-12(4)18(23)25-15(13)7-11(3)16(20)14(21)9-24-19/h10-11,13-16,19,21H,4,6-9H2,1-3,5H3/t10-,11-,13-,14+,15+,16-,19+,20+/m1/s1 |
| InChI Key | JVXPGZAKWVHPLQ-PGBYDCLQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0c496fa0-8509-11ee-b10c-1b55d9b28bcb.jpg "2D Structure of [(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] (2R)-2-methylbutanoate")
| 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 | 98.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.22% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.83% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.67% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.08% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.81% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.57% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.11% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.48% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.92% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.14% | 98.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.50% | 96.61% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.20% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.70% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.92% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.55% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.42% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.19% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.79% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.07% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.67% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.88% | 97.14% |
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.
| Hymenoxys odorata |
| PubChem | 163028669 |
| LOTUS | LTS0069096 |
| wikiData | Q105136013 |