(E,2S)-2-hydroxy-2-((1R,2S)-1-hydroxy-2-methylbutyl)-9-((6R)-6-methyl-2,4-dioxooxan-3-yl)-6-methylidene-9-oxonon-3-enoic acid
| Internal ID | d400f8f4-ce44-4b16-bd2d-92b5c594bd0b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O8/c1-5-13(3)18(24)21(28,20(26)27)10-6-7-12(2)8-9-15(22)17-16(23)11-14(4)29-19(17)25/h6,10,13-14,17-18,24,28H,2,5,7-9,11H2,1,3-4H3,(H,26,27)/b10-6+/t13-,14+,17?,18+,21-/m0/s1 |
| InChI Key | OFVHHCDOMZQVQV-ZICDYRIUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H30O8 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.20 |
| (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.67% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.40% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.02% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.77% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.92% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.71% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.71% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.53% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.96% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.93% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.29% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.70% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.23% | 85.14% |
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.
| There are no matching plants. |
| PubChem | 101297698 |
| LOTUS | LTS0218074 |
| wikiData | Q104401447 |