14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
| Internal ID | 08a6bfa8-f3e2-403b-a9f3-f413b5a2fe76 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | 14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid |
| SMILES (Canonical) | CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5C3(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C(=O)O |
| SMILES (Isomeric) | CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5C3(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C(=O)O |
| InChI | InChI=1S/C29H42O11/c1-27-7-5-18-19(29(27,37)9-6-17(27)14-10-21(31)38-13-14)3-2-15-11-16(4-8-28(15,18)26(35)36)39-25-24(34)23(33)22(32)20(12-30)40-25/h10,15-20,22-25,30,32-34,37H,2-9,11-13H2,1H3,(H,35,36) |
| InChI Key | SXVHBFOGLKOOJH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O11 |
| Molecular Weight | 566.60 g/mol |
| Exact Mass | 566.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of 14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0ef47780-8591-11ee-9573-b70bf706f1f3.jpg "2D Structure of 14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.61% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.33% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.85% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.98% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.49% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.18% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.48% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.49% | 95.89% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.46% | 81.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.43% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.55% | 93.04% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.37% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.73% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.68% | 97.36% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.47% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.01% | 98.95% |
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.
| Asclepias subulata |
| PubChem | 162875548 |
| LOTUS | LTS0086562 |
| wikiData | Q105263355 |