3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-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 | 78d61045-d13c-44b7-a081-61cc68241649 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H52O16/c1-32-6-3-19-20(35(32,46)9-5-18(32)16-10-23(39)47-14-16)4-8-34(45)11-17(2-7-33(19,34)15-38)48-30-28(44)26(42)29(22(13-37)50-30)51-31-27(43)25(41)24(40)21(12-36)49-31/h10,15,17-22,24-31,36-37,40-46H,2-9,11-14H2,1H3 |
| InChI Key | NZPWRWSGKDSPLI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52O16 |
| Molecular Weight | 728.80 g/mol |
| Exact Mass | 728.32553557 g/mol |
| Topological Polar Surface Area (TPSA) | 262.00 Ų |
| XlogP | -3.30 |
| There are no found synonyms. |
![2D Structure of 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-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/2023/11/7dfa0250-863f-11ee-837d-5b3bd31b53a6.jpg "2D Structure of 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-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")
| 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 | 98.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.85% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.74% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.73% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.21% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.06% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.53% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.52% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.91% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.41% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.63% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.45% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.46% | 85.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.35% | 91.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.63% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.18% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.70% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.09% | 95.50% |
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.
| Convallaria majalis |
| PubChem | 162920973 |
| LOTUS | LTS0081385 |
| wikiData | Q105188376 |