3-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
| Internal ID | ac3811bf-54ac-43d8-9d3c-dc393a92b0da |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 3-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O10/c1-25-6-3-15(37-24-23(33)22(32)19(12-29)38-24)10-27(25,34)7-4-17-21(25)18(30)11-26(2)16(5-8-28(17,26)35)14-9-20(31)36-13-14/h9,15-19,21-24,29-30,32-35H,3-8,10-13H2,1-2H3 |
| InChI Key | WRKFAYQQRSDZLO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O10 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.27779753 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of 3-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/e2decc40-853b-11ee-b758-27e354613852.jpg "2D Structure of 3-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-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 | 98.77% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.28% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.80% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.75% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.68% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.50% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.06% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.64% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.59% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.06% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.94% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.00% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.86% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.90% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.67% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.66% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.36% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.93% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.47% | 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.
| Ornithogalum umbellatum |
| PubChem | 162983486 |
| LOTUS | LTS0107757 |
| wikiData | Q105311354 |