[(3aR,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3S)-2,3-dihydroxy-2-(hydroxymethyl)butanoate
| Internal ID | bb7edddb-c831-4464-9d03-f57443c8a0dd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aR,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3S)-2,3-dihydroxy-2-(hydroxymethyl)butanoate |
| SMILES (Canonical) | CC1=CC2C(C(CC(=CC(C1)O)C)OC(=O)C(CO)(C(C)O)O)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/[C@@H](C1)O)/C)OC(=O)[C@@](CO)([C@H](C)O)O)C(=C)C(=O)O2 |
| InChI | InChI=1S/C20H28O8/c1-10-5-14(23)6-11(2)8-16(17-12(3)18(24)27-15(17)7-10)28-19(25)20(26,9-21)13(4)22/h6-7,13-17,21-23,26H,3,5,8-9H2,1-2,4H3/b10-7+,11-6+/t13-,14+,15+,16+,17-,20+/m0/s1 |
| InChI Key | CSLDZLRWNOJBIW-WCQDJYQJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O8 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3S)-2,3-dihydroxy-2-(hydroxymethyl)butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a1e33ea0-86b8-11ee-991a-4f59cddd2e77.jpg "2D Structure of [(3aR,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3S)-2,3-dihydroxy-2-(hydroxymethyl)butanoate")
| 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 | 99.57% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.68% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.99% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.96% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.56% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.61% | 94.45% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 90.57% | 97.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.02% | 93.03% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.36% | 94.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.15% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.02% | 86.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.77% | 96.37% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.46% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.25% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.70% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.32% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.22% | 90.93% |
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.
| Helianthus resinosus |
| PubChem | 162906240 |
| LOTUS | LTS0081015 |
| wikiData | Q104969422 |