methyl (1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-10-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
| Internal ID | c2f2b716-8bbd-4979-a15d-fbf2df7333c8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | methyl (1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-10-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC2C3C(C4C(O4)(CCC=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C |
| SMILES (Isomeric) | C[C@@H]1[C@@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@H]4[C@](O4)(CC/C=C(\[C@H]2OC(=O)C)/C(=O)OC)C)OC(=O)C3=C |
| InChI | InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14-,15-,16+,17+,18+,22-,23+/m1/s1 |
| InChI Key | VCBNPTWPJQLHQN-WIOIIMHWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O10 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of methyl (1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-10-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f3025420-8745-11ee-80b8-d16d66889caa.jpg "2D Structure of methyl (1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-10-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-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 | 97.39% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.44% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.56% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.27% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.92% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.42% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 84.48% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.10% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.02% | 90.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.57% | 94.42% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.59% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.18% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.68% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.58% | 95.56% |
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.
| Smallanthus fruticosus |
| PubChem | 162930274 |
| LOTUS | LTS0017990 |
| wikiData | Q105283598 |