3-[3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-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 | 3717c0fb-d8c3-4e56-9d9a-94c59e4dccee |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | 3-[3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-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)C)OC7C(C(C(C(O7)CO)O)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)O)O |
InChI | InChI=1S/C35H54O13/c1-16-25(38)28(41)30(48-31-29(42)27(40)26(39)23(14-36)47-31)32(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3 |
InChI Key | JGIDWVXVJZHWBH-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H54O13 |
Molecular Weight | 682.80 g/mol |
Exact Mass | 682.35644177 g/mol |
Topological Polar Surface Area (TPSA) | 205.00 Ų |
XlogP | 0.50 |
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 | 99.02% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.64% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.22% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.32% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.96% | 94.45% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.79% | 97.36% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.60% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.47% | 97.25% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.18% | 94.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.49% | 96.77% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.04% | 81.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.01% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 86.08% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.21% | 89.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.84% | 96.21% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.47% | 92.50% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.28% | 92.94% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.12% | 95.89% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.02% | 93.04% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.92% | 94.75% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.41% | 96.00% |
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.
Digitalis lanata |
PubChem | 75111077 |
LOTUS | LTS0180506 |
wikiData | Q105127398 |