[(1S,2S,4R,5Z,7R,9S,11S)-13-(acetyloxymethyl)-9-(hydroxymethyl)-4-methyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadeca-5,12-dien-11-yl] (2R)-2-methylbutanoate
| Internal ID | 92b1ff77-2030-41ba-9c39-45a1a8b529ec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1S,2S,4R,5Z,7R,9S,11S)-13-(acetyloxymethyl)-9-(hydroxymethyl)-4-methyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadeca-5,12-dien-11-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC2(C(O2)C=CC3(C(O3)C4C1=C(C(=O)O4)COC(=O)C)C)CO |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1C[C@@]2([C@H](O2)/C=C\[C@@]3([C@@H](O3)[C@@H]4C1=C(C(=O)O4)COC(=O)C)C)CO |
| InChI | InChI=1S/C22H28O9/c1-5-11(2)19(25)28-14-8-22(10-23)15(30-22)6-7-21(4)18(31-21)17-16(14)13(20(26)29-17)9-27-12(3)24/h6-7,11,14-15,17-18,23H,5,8-10H2,1-4H3/b7-6-/t11-,14+,15-,17+,18+,21-,22+/m1/s1 |
| InChI Key | QSIRXVCYRWDSQH-KQDZCXOQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H28O9 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4R,5Z,7R,9S,11S)-13-(acetyloxymethyl)-9-(hydroxymethyl)-4-methyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadeca-5,12-dien-11-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/32ed71f0-8533-11ee-92cf-87df46dcefee.jpg "2D Structure of [(1S,2S,4R,5Z,7R,9S,11S)-13-(acetyloxymethyl)-9-(hydroxymethyl)-4-methyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadeca-5,12-dien-11-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 | 96.94% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.42% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.70% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.36% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.21% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.28% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.09% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.90% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.70% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.62% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.01% | 98.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.46% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.10% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.30% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.10% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.83% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.76% | 96.47% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.71% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.67% | 99.17% |
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.
| Baccharoides adoensis |
| PubChem | 162846972 |
| LOTUS | LTS0055975 |
| wikiData | Q105227036 |