Neoconvallatoxoloside
| Internal ID | 09668312-aeb8-49fb-804c-56803bf4b4f8 |
| 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-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O |
| InChI | InChI=1S/C35H54O15/c1-16-24(39)27(42)29(50-30-28(43)26(41)25(40)22(13-36)49-30)31(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3 |
| InChI Key | DGPZFZCNZRLKLF-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C35H54O15 |
| Molecular Weight | 714.80 g/mol |
| Exact Mass | 714.34627101 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -2.20 |
| CHEBI:186272 |
| 3-[3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one |
| 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 | 98.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.30% | 97.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.30% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.80% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.83% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.20% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.38% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.99% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.30% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.86% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.72% | 94.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.93% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.02% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.65% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.27% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.14% | 96.21% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.39% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.99% | 93.04% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.99% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.86% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.74% | 92.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.26% | 81.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.15% | 90.00% |
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.
| Convallaria majalis |
| PubChem | 131751050 |
| LOTUS | LTS0111151 |
| wikiData | Q104979038 |