(3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Internal ID | 72693670-ef8f-4e5a-821c-a7dcff2e0cfa |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | (3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
SMILES (Canonical) | CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(C(CC5(C4CCC3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)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]4CC[C@@]5([C@H]([C@H](C[C@@]5([C@@H]4CC[C@@]3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
InChI | InChI=1S/C35H52O15/c1-16-30(50-31-29(43)28(42)27(41)23(13-36)49-31)21(38)10-25(47-16)48-18-3-7-33(15-37)19-4-6-32(2)26(17-9-24(40)46-14-17)22(39)12-35(32,45)20(19)5-8-34(33,44)11-18/h9,15-16,18-23,25-31,36,38-39,41-45H,3-8,10-14H2,1-2H3/t16-,18+,19+,20-,21+,22+,23-,25+,26+,27-,28+,29-,30+,31+,32-,33+,34+,35+/m1/s1 |
InChI Key | PLMWECYQRHDXMP-PAHUVANNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H52O15 |
Molecular Weight | 712.80 g/mol |
Exact Mass | 712.33062095 g/mol |
Topological Polar Surface Area (TPSA) | 242.00 Ų |
XlogP | -2.30 |
There are no found synonyms. |
![2D Structure of (3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 2D Structure of (3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/d39af330-85ec-11ee-83c3-a70399294869.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.78% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.27% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.04% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.49% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.81% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.40% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.03% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.22% | 85.14% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.73% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.63% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.26% | 95.89% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.04% | 96.21% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.70% | 96.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 81.52% | 96.43% |
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.
Erysimum cheiranthoides |
PubChem | 101689886 |
LOTUS | LTS0145312 |
wikiData | Q105211041 |