5,14,16-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
| Internal ID | ab10fcb9-e30e-4d5c-afad-5fdd2d30277b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | 5,14,16-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| SMILES (Canonical) | CC12CCC3C(C1(CC(C2C4=CC(=O)OC4)O)O)CCC5(C3(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C=O)O |
| SMILES (Isomeric) | CC12CCC3C(C1(CC(C2C4=CC(=O)OC4)O)O)CCC5(C3(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C=O)O |
| InChI | InChI=1S/C29H42O12/c1-26-5-3-16-17(29(26,38)10-18(32)21(26)14-8-20(33)39-12-14)4-7-28(37)9-15(2-6-27(16,28)13-31)40-25-24(36)23(35)22(34)19(11-30)41-25/h8,13,15-19,21-25,30,32,34-38H,2-7,9-12H2,1H3 |
| InChI Key | DHKKVQBQUJXKMB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O12 |
| Molecular Weight | 582.60 g/mol |
| Exact Mass | 582.26762677 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of 5,14,16-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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/2023/11/4cdd32f0-865a-11ee-b722-c9d770f7eb5b.jpg "2D Structure of 5,14,16-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.86% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.27% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.81% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.29% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.25% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.92% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.93% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.74% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.85% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.82% | 96.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.24% | 96.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.54% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.26% | 100.00% |
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.
| Strophanthus kombe |
| PubChem | 162939227 |
| LOTUS | LTS0194166 |
| wikiData | Q104980306 |