[(1R,2E,4R,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
| Internal ID | dc19a1b1-6f4e-435c-bf52-9c18dad9d88e |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(1R,2E,4R,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1=CC2C(C(CC3(C=CC1(O3)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C/C/1=C\[C@@H]2[C@@H]([C@@H](C[C@@]3(C=C[C@]1(O3)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C19H24O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,10,13-15,22H,4,9H2,1-3,5H3/b11-8+/t13-,14-,15+,18+,19-/m1/s1 |
| InChI Key | XJUPOHKZSDZNBE-XPBYCLLMSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2E,4R,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a0efa980-8566-11ee-8479-f1ec3e090993.jpg "2D Structure of [(1R,2E,4R,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate")
| 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 | 95.96% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.98% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.14% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.74% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.15% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.74% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.60% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.53% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.50% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.44% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.57% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.51% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.45% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.35% | 90.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.92% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.72% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.02% | 91.07% |
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.
| Greenmaniella resinosa |
| Tithonia diversifolia |
| PubChem | 129316524 |
| LOTUS | LTS0210517 |
| wikiData | Q105329224 |