schidigera-saponin A2
| Internal ID | 07bc3ce8-7ebd-43ff-8789-1b64fb7ddef7 |
| 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,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(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-3-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(CO7)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](CO7)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/C44H70O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-41-38(60-40-36(53)34(51)32(49)28(15-45)57-40)37(33(50)29(16-46)58-41)59-39-35(52)31(48)26(47)18-54-39/h20-41,45-53H,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+/m0/s1 |
| InChI Key | OKXQHXAEZMQAFY-NPOQUHPBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C44H70O17 |
| Molecular Weight | 871.00 g/mol |
| Exact Mass | 870.46130076 g/mol |
| Topological Polar Surface Area (TPSA) | 256.00 Ų |
| XlogP | 1.20 |
| CHEMBL465585 |
| 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 | 98.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.31% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.19% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.90% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.82% | 97.93% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.02% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.19% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.10% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.44% | 91.24% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.04% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.53% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.32% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.63% | 97.79% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.46% | 97.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.74% | 95.58% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.53% | 89.05% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.53% | 97.86% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.26% | 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 | 10819444 |
| LOTUS | LTS0207752 |
| wikiData | Q105193814 |