2-[[16-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | e00b8d5b-6c0c-4cf5-8c26-95fe1b9916b8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[[16-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H64O13/c1-18(2)6-9-25(42)19(3)29-26(49-35-33(46)38(47,16-40)17-48-35)14-24-22-8-7-20-12-21(41)13-28(37(20,5)23(22)10-11-36(24,29)4)51-34-32(45)31(44)30(43)27(15-39)50-34/h7,18-19,21-35,39-47H,6,8-17H2,1-5H3 |
| InChI Key | XSPBMOFJOKLELH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H64O13 |
| Molecular Weight | 728.90 g/mol |
| Exact Mass | 728.43469209 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 2-[[16-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d3aece40-85a5-11ee-a00e-cbd36024ae86.jpg "2D Structure of 2-[[16-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 99.64% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.33% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.65% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.46% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.29% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.84% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.07% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.80% | 89.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.49% | 96.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.33% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.50% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.64% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.93% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.78% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.55% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.41% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.27% | 96.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.72% | 97.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.04% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.01% | 94.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.87% | 94.73% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.12% | 94.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.49% | 89.67% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.12% | 91.03% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.62% | 95.00% |
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.
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| There are no matching plants. |
| PubChem | 85211806 |
| LOTUS | LTS0208307 |
| wikiData | Q105341149 |