Schidigerasaponin E1
| Internal ID | e9bf5b90-4c0d-4ff0-87ec-840a2ee4a638 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 16-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h18-28,30-41,45-47,49-54H,5-17H2,1-4H3 |
| InChI Key | AADIIQJBIMAADJ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C44H70O18 |
| Molecular Weight | 887.00 g/mol |
| Exact Mass | 886.45621538 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
| 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 | 98.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.07% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.06% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.63% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.14% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.12% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.56% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.60% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.14% | 92.94% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.48% | 98.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.29% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.23% | 93.04% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.10% | 96.21% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.06% | 97.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.21% | 96.77% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.59% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.44% | 94.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.49% | 95.83% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.07% | 97.25% |
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.
| Yucca schidigera |
| PubChem | 73798945 |
| LOTUS | LTS0260460 |
| wikiData | Q104907837 |