schidigera-saponin A3
| Internal ID | 61ccf9b2-f9b7-41ea-897d-71aba124ba86 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC19CCC(=C)CO9 |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O[C@]19CCC(=C)CO9 |
| InChI | InChI=1S/C45H72O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-37(55)35(53)32(50)28(16-47)59-41)38(33(51)29(17-48)60-42)61-40-36(54)34(52)31(49)27(15-46)58-40/h20-42,46-55H,1,5-18H2,2-4H3/t20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,45+/m0/s1 |
| InChI Key | IJWTZRAQSKPMNN-NKYRUOMISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C45H72O18 |
| Molecular Weight | 901.00 g/mol |
| Exact Mass | 900.47186544 g/mol |
| Topological Polar Surface Area (TPSA) | 276.00 Ų |
| XlogP | 1.10 |
| CHEMBL454720 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.82% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.24% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.55% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.77% | 97.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.33% | 96.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.23% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.74% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.66% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.47% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.97% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.67% | 95.93% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.65% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.53% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.12% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.09% | 91.24% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.11% | 93.18% |
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 | 10509967 |
| LOTUS | LTS0082874 |
| wikiData | Q105114190 |