Yayoisaponin A
| Internal ID | 31d8517b-8341-4e94-8e56-75526902babe |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[2-[2-[6-(15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)O)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)O)C)C)OC1 |
| InChI | InChI=1S/C56H92O29/c1-19-5-8-56(75-17-19)20(2)34-29(85-56)10-23-21-9-25(61)24-11-28(26(62)12-55(24,4)22(21)6-7-54(23,34)3)76-50-43(72)40(69)45(33(16-60)80-50)81-53-48(47(38(67)32(15-59)79-53)83-49-41(70)35(64)27(63)18-74-49)84-52-44(73)46(37(66)31(14-58)78-52)82-51-42(71)39(68)36(65)30(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3 |
| InChI Key | QBIKOFFLVHAXAD-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C56H92O29 |
| Molecular Weight | 1229.30 g/mol |
| Exact Mass | 1228.57242689 g/mol |
| Topological Polar Surface Area (TPSA) | 455.00 Ų |
| XlogP | -4.30 |
| 2-[2-[2-[6-(15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.10% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 98.06% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.46% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.22% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 93.35% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.64% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.51% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.89% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.42% | 98.10% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 90.29% | 97.86% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.99% | 96.77% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.50% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.23% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.13% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.58% | 97.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.56% | 95.58% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.55% | 95.38% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.48% | 97.28% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.14% | 91.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.02% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.14% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.89% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.13% | 86.33% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.71% | 99.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.54% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.44% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 82.43% | 96.01% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.13% | 92.78% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.74% | 97.64% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.56% | 97.29% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.53% | 96.67% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.98% | 95.83% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.91% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.40% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.01% | 90.17% |
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.
| Allium ampeloprasum |
| PubChem | 5101819 |
| LOTUS | LTS0178944 |
| wikiData | Q105217810 |