(1R,14S,19S,22S)-11-methoxy-16,22-dimethyl-19-prop-1-en-2-yl-2,5,13-trioxapentacyclo[12.8.0.01,17.03,12.04,9]docosa-3,7,9,11,16-pentaen-6-one
| Internal ID | f86b6788-e829-446b-8a7b-2a9bbb332e5b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,14S,19S,22S)-11-methoxy-16,22-dimethyl-19-prop-1-en-2-yl-2,5,13-trioxapentacyclo[12.8.0.01,17.03,12.04,9]docosa-3,7,9,11,16-pentaen-6-one |
| SMILES (Canonical) | CC1CCC(CC2=C(CC3C12OC4=C5C(=CC(=C4O3)OC)C=CC(=O)O5)C)C(=C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](CC2=C(C[C@H]3[C@@]12OC4=C5C(=CC(=C4O3)OC)C=CC(=O)O5)C)C(=C)C |
| InChI | InChI=1S/C25H28O5/c1-13(2)16-7-6-15(4)25-18(11-16)14(3)10-20(25)28-23-19(27-5)12-17-8-9-21(26)29-22(17)24(23)30-25/h8-9,12,15-16,20H,1,6-7,10-11H2,2-5H3/t15-,16-,20-,25+/m0/s1 |
| InChI Key | HHFGXBZQVLHYPI-RLEHGPGXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O5 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (1R,14S,19S,22S)-11-methoxy-16,22-dimethyl-19-prop-1-en-2-yl-2,5,13-trioxapentacyclo[12.8.0.01,17.03,12.04,9]docosa-3,7,9,11,16-pentaen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/59cf4740-8645-11ee-bd38-e3f2bedc7979.jpg "2D Structure of (1R,14S,19S,22S)-11-methoxy-16,22-dimethyl-19-prop-1-en-2-yl-2,5,13-trioxapentacyclo[12.8.0.01,17.03,12.04,9]docosa-3,7,9,11,16-pentaen-6-one")
| 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 | 97.70% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.84% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.31% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.74% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.55% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 90.67% | 97.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.37% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.65% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.01% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.61% | 97.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.04% | 96.43% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.63% | 96.39% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.24% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.42% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.22% | 92.62% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.25% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.99% | 97.09% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.78% | 94.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.75% | 96.95% |
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.
| Jatropha integerrima |
| PubChem | 44604952 |
| LOTUS | LTS0080903 |
| wikiData | Q105028264 |