[(1R,2R,4S,6R,9E,11R)-4-(hydroxymethyl)-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
| Internal ID | b11eebcd-8a09-4184-90b0-2d8d3b780dd8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(1R,2R,4S,6R,9E,11R)-4-(hydroxymethyl)-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC2CC3(C(O3)CCC(=CC4C2C(=C)C(=O)O4)C)CO |
| SMILES (Isomeric) | C[C@@H]1[C@@](O1)(C)C(=O)O[C@@H]2C[C@@]3([C@H](O3)CC/C(=C/[C@@H]4[C@@H]2C(=C)C(=O)O4)/C)CO |
| InChI | InChI=1S/C20H26O7/c1-10-5-6-15-20(9-21,27-15)8-14(25-18(23)19(4)12(3)26-19)16-11(2)17(22)24-13(16)7-10/h7,12-16,21H,2,5-6,8-9H2,1,3-4H3/b10-7+/t12-,13-,14-,15-,16+,19+,20+/m1/s1 |
| InChI Key | SRCUUILUHHZYDO-QKWBHGPBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 97.90 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4S,6R,9E,11R)-4-(hydroxymethyl)-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/893beef0-85b3-11ee-98a1-ad0ef4e467d2.jpg "2D Structure of [(1R,2R,4S,6R,9E,11R)-4-(hydroxymethyl)-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate")
| 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 | 97.09% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.22% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.53% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.36% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.02% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.10% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.90% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.75% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.98% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.59% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.20% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.57% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.57% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.56% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.94% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.94% | 98.75% |
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.
| Gonzalezia hypargyrea |
| PubChem | 162946480 |
| LOTUS | LTS0054107 |
| wikiData | Q105258925 |