[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl] (3aS,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
Internal ID | 84fc7f4d-e503-4bf5-96f8-1073ad4e8eb8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
IUPAC Name | [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl] (3aS,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate |
SMILES (Canonical) | CC1=CC2C(CCC(=CCC1)C(=O)OC3C(C(C(C(O3)COC(=O)C)O)O)O)C(=C)C(=O)O2 |
SMILES (Isomeric) | C/C/1=C\[C@@H]2[C@@H](CC/C(=C/CC1)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O)O)O)C(=C)C(=O)O2 |
InChI | InChI=1S/C23H30O10/c1-11-5-4-6-14(7-8-15-12(2)21(28)31-16(15)9-11)22(29)33-23-20(27)19(26)18(25)17(32-23)10-30-13(3)24/h6,9,15-20,23,25-27H,2,4-5,7-8,10H2,1,3H3/b11-9+,14-6-/t15-,16+,17+,18+,19-,20+,23-/m0/s1 |
InChI Key | SKTIONWWAXSDGA-YYGPVTFESA-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) | 149.00 Ų |
XlogP | 0.40 |
There are no found synonyms. |
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 | 97.93% | 83.82% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.59% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 94.86% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.62% | 97.09% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.50% | 92.50% |
CHEMBL3401 | O75469 | Pregnane X receptor | 89.16% | 94.73% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.91% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.47% | 86.33% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 84.31% | 97.79% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.84% | 95.56% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 83.64% | 97.78% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.50% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.17% | 95.89% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.96% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.90% | 94.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.72% | 94.45% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.76% | 99.23% |
CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.54% | 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.
Taraxacum udum |
PubChem | 162857992 |
LOTUS | LTS0267936 |
wikiData | Q105255024 |