methyl (3aS,4S,5S,10Z,11aS)-5-acetyloxy-4-[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
| Internal ID | 26dedbdb-de5b-4041-a86d-3bd6ef7bb209 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | methyl (3aS,4S,5S,10Z,11aS)-5-acetyloxy-4-[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O10/c1-11-8-7-9-15(21(27)30-6)18(31-14(4)25)19(33-22(28)23(5,29)13(3)24)17-12(2)20(26)32-16(17)10-11/h9-10,13,16-19,24,29H,2,7-8H2,1,3-6H3/b11-10-,15-9?/t13-,16+,17+,18+,19+,23+/m1/s1 |
| InChI Key | WKVRXCYBZOWRLM-OXSVANTFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O10 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of methyl (3aS,4S,5S,10Z,11aS)-5-acetyloxy-4-[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4527be10-84e3-11ee-9f0d-a901f3878fc1.jpg "2D Structure of methyl (3aS,4S,5S,10Z,11aS)-5-acetyloxy-4-[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.50% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.76% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.76% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.18% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.11% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.02% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.89% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.30% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.12% | 83.82% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.50% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.32% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.31% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 85.09% | 97.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.58% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.74% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.34% | 90.93% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.29% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.70% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.34% | 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.
| Tetragonotheca ludoviciana |
| PubChem | 163194631 |
| LOTUS | LTS0097959 |
| wikiData | Q105307743 |