[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2S,3R,4S,5R)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Internal ID | 1ac2530f-5077-4308-b053-68805176e7e6 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2S,3R,4S,5R)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate |
SMILES (Canonical) | CC1C(C(CC(O1)OC2COC(C(C2O)O)OC3CCC4(C(C3)CCC5C4CCC6(C5(CC(C6C7=CC(=O)OC7)OC(=O)C)O)C)C)O)O |
SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@@]5(C[C@@H]([C@@H]6C7=CC(=O)OC7)OC(=O)C)O)C)C)O)O |
InChI | InChI=1S/C36H54O13/c1-17-30(40)24(38)13-28(46-17)49-26-16-45-33(32(42)31(26)41)48-21-7-9-34(3)20(12-21)5-6-23-22(34)8-10-35(4)29(19-11-27(39)44-15-19)25(47-18(2)37)14-36(23,35)43/h11,17,20-26,28-33,38,40-43H,5-10,12-16H2,1-4H3/t17-,20-,21+,22+,23-,24-,25+,26-,28+,29+,30-,31-,32-,33+,34+,35-,36+/m1/s1 |
InChI Key | SHEGUWNJLZETIS-JDWXXYHDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H54O13 |
Molecular Weight | 694.80 g/mol |
Exact Mass | 694.35644177 g/mol |
Topological Polar Surface Area (TPSA) | 191.00 Ų |
XlogP | 0.80 |
There are no found synonyms. |
![2D Structure of [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2S,3R,4S,5R)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate 2D Structure of [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2S,3R,4S,5R)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cb61d7d0-853f-11ee-b947-55f3109af090.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.07% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.00% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.43% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.67% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.50% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.64% | 89.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 89.10% | 97.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.40% | 99.23% |
CHEMBL4208 | P20618 | Proteasome component C5 | 87.87% | 90.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.48% | 92.94% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.39% | 82.69% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.48% | 85.14% |
CHEMBL5028 | O14672 | ADAM10 | 84.33% | 97.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.14% | 91.19% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.95% | 92.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.93% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 83.90% | 98.95% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.88% | 93.10% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.59% | 81.11% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.53% | 94.33% |
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.
Cryptostegia grandiflora |
PubChem | 163007415 |
LOTUS | LTS0224176 |
wikiData | Q105252923 |