3-[(3R,5R,8S,9R,10S,13R,14S,16R,17R)-14,16-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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 | a8c14b0c-43e3-4eb2-8b52-25e24943263d |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | 3-[(3R,5R,8S,9R,10S,13R,14S,16R,17R)-14,16-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O |
SMILES (Isomeric) | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC[C@]3([C@@H](C2)CC[C@H]4[C@H]3CC[C@]5([C@@]4(C[C@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
InChI | InChI=1S/C35H54O13/c1-16-31(48-32-30(42)29(41)28(40)24(14-36)47-32)22(37)12-26(45-16)46-19-6-8-33(2)18(11-19)4-5-21-20(33)7-9-34(3)27(17-10-25(39)44-15-17)23(38)13-35(21,34)43/h10,16,18-24,26-32,36-38,40-43H,4-9,11-15H2,1-3H3/t16-,18-,19-,20-,21+,22+,23-,24-,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+/m1/s1 |
InChI Key | ZTPANAJOTNUCEO-ZNYAXKIPSA-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 | 0.20 |
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 | 97.88% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.16% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.08% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.35% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.24% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.67% | 86.33% |
CHEMBL220 | P22303 | Acetylcholinesterase | 91.24% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.55% | 85.14% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.94% | 96.21% |
CHEMBL2581 | P07339 | Cathepsin D | 87.65% | 98.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.44% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.16% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.98% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.32% | 89.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 83.44% | 96.43% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.24% | 92.50% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.28% | 96.77% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.93% | 97.33% |
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 | 162965187 |
LOTUS | LTS0154817 |
wikiData | Q105383088 |