[1,12-Dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylbutanoate
| Internal ID | ff5a6f30-ade7-4bf8-b701-3e35c0ec5007 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC2(C(CC(O2)(C(=CC3C1C(=C)C(=O)O3)CO)O)O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CC2(C(CC(O2)(C(=CC3C1C(=C)C(=O)O3)CO)O)O)C |
| InChI | InChI=1S/C20H28O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h6,10,13-16,21-22,25H,3,5,7-9H2,1-2,4H3 |
| InChI Key | PBHKMDBIOFKKFO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O8 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [1,12-Dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9bc06340-867c-11ee-abcc-3baea9fc4129.jpg "2D Structure of [1,12-Dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.47% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.92% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.31% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.81% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.78% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.58% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.24% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.41% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.79% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.18% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.74% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.68% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.60% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.39% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.13% | 95.71% |
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.
| Aldama bracteata |
| Aldama helianthoides |
| Bahiopsis deltoidea |
| PubChem | 162952841 |
| LOTUS | LTS0269333 |
| wikiData | Q105205197 |