5-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3H-furan-2-one
| Internal ID | 94ab7b6d-8f3a-45d9-870d-a0381c2f664a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 5-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3H-furan-2-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CCC(=O)O6)O)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CCC(=O)O6)O)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O |
| InChI | InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(15-36)47-32)27(40)29(42)31(44-16)45-18-8-11-33(2)17(14-18)4-5-20-19(33)9-12-34(3)21(10-13-35(20,34)43)22-6-7-24(37)46-22/h6,16-21,23,25-32,36,38-43H,4-5,7-15H2,1-3H3 |
| InChI Key | HXGILYGLDFFZPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O13 |
| Molecular Weight | 682.80 g/mol |
| Exact Mass | 682.35644177 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of 5-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3H-furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4b654bb0-85ed-11ee-a4f2-051523b61642.jpg "2D Structure of 5-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3H-furan-2-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 | 99.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.91% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.25% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.00% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.30% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.24% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.88% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.28% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.69% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.53% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.25% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.84% | 96.21% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.33% | 96.77% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.58% | 97.36% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.11% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.03% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.65% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.78% | 92.50% |
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.
| Digitalis lanata |
| PubChem | 163024048 |
| LOTUS | LTS0183403 |
| wikiData | Q104667862 |