(8-Hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate
Internal ID | a1e5c887-32b3-4836-892d-be798ba459e8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
IUPAC Name | (8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate |
SMILES (Canonical) | CC1=CC2C(C(CC(=CC(C1)O)C)OC(=O)C(CO)(C(C)S)O)C(=C)C(=O)O2 |
SMILES (Isomeric) | CC1=CC2C(C(CC(=CC(C1)O)C)OC(=O)C(CO)(C(C)S)O)C(=C)C(=O)O2 |
InChI | InChI=1S/C20H28O7S/c1-10-5-14(22)6-11(2)8-16(17-12(3)18(23)26-15(17)7-10)27-19(24)20(25,9-21)13(4)28/h6-7,13-17,21-22,25,28H,3,5,8-9H2,1-2,4H3 |
InChI Key | VLJMGJBBVNUYSJ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H28O7S |
Molecular Weight | 412.50 g/mol |
Exact Mass | 412.15557440 g/mol |
Topological Polar Surface Area (TPSA) | 114.00 Ų |
XlogP | 0.60 |
There are no found synonyms. |
![2D Structure of (8-Hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate 2D Structure of (8-Hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b5a2e620-8558-11ee-8531-0f1b7068d346.jpg)
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 | 99.75% | 83.82% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 92.91% | 97.79% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.52% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.12% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.91% | 97.25% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.80% | 97.33% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.79% | 93.03% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.91% | 94.73% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.41% | 93.56% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.33% | 96.37% |
CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.16% | 93.65% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.02% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.93% | 89.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.06% | 99.23% |
CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.89% | 90.93% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.44% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.10% | 97.09% |
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.
Eupatorium mikanioides |
PubChem | 433037 |
LOTUS | LTS0101446 |
wikiData | Q105288444 |