[(1R,2S,3R,7R,9R,10S)-1,10-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[7.4.1.03,7]tetradecan-2-yl] (2R)-2-methylbutanoate
| Internal ID | 3a26be2f-02cb-46c0-9e2b-e83eb07495cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1R,2S,3R,7R,9R,10S)-1,10-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[7.4.1.03,7]tetradecan-2-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2C(CC3C(CCCC1(O3)C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1[C@H]2[C@H](C[C@@H]3[C@H](CCC[C@]1(O3)C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C20H30O5/c1-6-11(2)18(21)24-17-16-14(13(4)19(22)23-16)10-15-12(3)8-7-9-20(17,5)25-15/h11-12,14-17H,4,6-10H2,1-3,5H3/t11-,12+,14-,15-,16-,17+,20-/m1/s1 |
| InChI Key | NPKWUQFQJZNTGX-GDQXZGJTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,7R,9R,10S)-1,10-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[7.4.1.03,7]tetradecan-2-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/fc07adc0-85f6-11ee-a376-ff9ac4b9fb60.jpg "2D Structure of [(1R,2S,3R,7R,9R,10S)-1,10-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[7.4.1.03,7]tetradecan-2-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 | 99.14% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.25% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.12% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.91% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.19% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.94% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.39% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.21% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.00% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.05% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.46% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.30% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.83% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.36% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.20% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.71% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.36% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.19% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.56% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.29% | 92.88% |
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.
| Dittrichia viscosa |
| PubChem | 162871441 |
| LOTUS | LTS0102715 |
| wikiData | Q105183111 |