methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
| Internal ID | 9664961b-ebbe-444d-af45-e899caaa4c62 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC2C3C(C=C(C4C(O4)C=C(C2O)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=C(/[C@H]4[C@H](O4)/C=C(\[C@@H]2O)/C(=O)OC)\C)OC(=O)C3=C |
| InChI | InChI=1S/C21H24O9/c1-8-6-12-14(9(2)18(23)28-12)17(29-20(25)21(4)10(3)30-21)15(22)11(19(24)26-5)7-13-16(8)27-13/h6-7,10,12-17,22H,2H2,1,3-5H3/b8-6+,11-7+/t10-,12-,13-,14-,15+,16+,17+,21+/m1/s1 |
| InChI Key | ZFFQDPLDTMMAKO-MBYBNDSBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O9 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/0b640430-86c8-11ee-87fe-bb3d6e8bca92.jpg "2D Structure of methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.78% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.06% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.83% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.24% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.08% | 97.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.59% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.52% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.12% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.10% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.07% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.79% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.86% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 82.11% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.66% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.34% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.25% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.07% | 91.19% |
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.
| There are no matching plants. |
| PubChem | 163015802 |
| LOTUS | LTS0068305 |
| wikiData | Q105374094 |