[(1R,2R,4S,6S,8S,9Z,11R)-9-(hydroxymethyl)-8-methoxy-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate
| Internal ID | 90b434f4-1304-4749-aaa4-ba150250a16f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(1R,2R,4S,6S,8S,9Z,11R)-9-(hydroxymethyl)-8-methoxy-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1CC2(C(O2)CC(C(=CC3C1C(=C)C(=O)O3)CO)OC)C |
| SMILES (Isomeric) | CC(C)C(=O)O[C@@H]1C[C@]2([C@@H](O2)C[C@@H](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)OC)C |
| InChI | InChI=1S/C20H28O7/c1-10(2)18(22)26-15-8-20(4)16(27-20)7-13(24-5)12(9-21)6-14-17(15)11(3)19(23)25-14/h6,10,13-17,21H,3,7-9H2,1-2,4-5H3/b12-6-/t13-,14+,15+,16-,17-,20-/m0/s1 |
| InChI Key | SKYCKVCGMZNDRO-DWNVRIGKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O7 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 94.60 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4S,6S,8S,9Z,11R)-9-(hydroxymethyl)-8-methoxy-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2d526490-8670-11ee-85c8-c5c6635de578.jpg "2D Structure of [(1R,2R,4S,6S,8S,9Z,11R)-9-(hydroxymethyl)-8-methoxy-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-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 | 97.77% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.74% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.18% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.04% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.49% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.63% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.16% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.38% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.34% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.26% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.57% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.55% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.32% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.84% | 97.28% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.60% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.55% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.36% | 94.00% |
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.
| Heliomeris longifolia |
| PubChem | 101939164 |
| LOTUS | LTS0082481 |
| wikiData | Q105255131 |