Zygophyloside P
| Internal ID | c76b5504-96aa-48f6-9084-89cd1e50a87e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OS(=O)(=O)O)C)C)C2C1C)C(=O)O)C(=O)OC7C(C(C(C(O7)CO)O)O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)OS(=O)(=O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| InChI | InChI=1S/C41H64O17S/c1-19-9-14-40(36(50)57-33-31(47)30(46)29(45)23(17-42)55-33)15-16-41(35(48)49)21(27(40)20(19)2)7-8-25-38(5)12-11-26(37(3,4)24(38)10-13-39(25,41)6)56-34-32(58-59(51,52)53)28(44)22(43)18-54-34/h7,19-20,22-34,42-47H,8-18H2,1-6H3,(H,48,49)(H,51,52,53)/t19-,20+,22-,23-,24+,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,38+,39-,40+,41-/m1/s1 |
| InChI Key | XWXIOLSFMICCLT-SYJOHFDQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H64O17S |
| Molecular Weight | 861.00 g/mol |
| Exact Mass | 860.38642174 g/mol |
| Topological Polar Surface Area (TPSA) | 285.00 Ų |
| XlogP | 2.20 |
| (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid |
| 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 | 97.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.09% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.70% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.30% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.76% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.17% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.98% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.21% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.62% | 97.36% |
| CHEMBL5028 | O14672 | ADAM10 | 84.78% | 97.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.69% | 95.83% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.68% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.11% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.78% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.06% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.70% | 90.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.45% | 86.92% |
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.
| Zygophyllum fabago |
| PubChem | 25058644 |
| LOTUS | LTS0254547 |
| wikiData | Q105343852 |