3-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Internal ID | 8b93c761-58d4-4c7b-9c47-e38ea70676c5 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | 3-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O |
InChI | InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3 |
InChI Key | OFSZOCPGPLMCBG-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H54O14 |
Molecular Weight | 698.80 g/mol |
Exact Mass | 698.35135639 g/mol |
Topological Polar Surface Area (TPSA) | 225.00 Ų |
XlogP | -0.70 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.79% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.14% | 97.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.05% | 96.77% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.06% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.02% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.56% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.06% | 81.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.65% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.22% | 94.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.03% | 94.75% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.71% | 97.36% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.37% | 95.89% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.08% | 96.21% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.84% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.11% | 85.14% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.72% | 92.94% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.51% | 95.93% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.04% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.94% | 92.50% |
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.
Antiaris toxicaria |
Asclepias subulata |
Erysimum leptophyllum |
PubChem | 3302028 |
LOTUS | LTS0221481 |
wikiData | Q105191383 |