methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
| Internal ID | 21b346e6-4731-43a7-a179-cd7b2d83744d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC2C3C(C=C(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=C(/CC/C=C(\[C@@H]2OC(=O)C)/C(=O)OC)\C)OC(=O)C3=C |
| InChI | InChI=1S/C23H28O9/c1-11-8-7-9-15(21(26)28-6)18(29-14(4)24)19(31-22(27)23(5)13(3)32-23)17-12(2)20(25)30-16(17)10-11/h9-10,13,16-19H,2,7-8H2,1,3-6H3/b11-10+,15-9+/t13-,16-,17+,18+,19+,23+/m1/s1 |
| InChI Key | JIEVJXRUYDZFTD-ZEVRSFBXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O9 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/37bf1100-8611-11ee-b199-9fff9ceabb37.jpg "2D Structure of methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-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 | 99.06% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.61% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.33% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.19% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.33% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.97% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.96% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.43% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 84.15% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.99% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.66% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.63% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.08% | 97.25% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.83% | 81.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.44% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.79% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.51% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 95.89% |
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 | 163048696 |
| LOTUS | LTS0040862 |
| wikiData | Q105128964 |