Ampeloside Bs1
| Internal ID | f9625e49-4ff0-4ddd-b213-51c0b813affc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 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-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(C(O9)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(C(O9)CO)O)O)O)O)O)O)O)C)O)C)C)OC1 |
| InChI | InChI=1S/C45H74O20/c1-17-5-8-45(58-16-17)18(2)30-26(65-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)59-40-36(56)34(54)38(29(15-48)62-40)63-42-37(57)39(32(52)28(14-47)61-42)64-41-35(55)33(53)31(51)27(13-46)60-41/h17-42,46-57H,5-16H2,1-4H3 |
| InChI Key | OBNCZXYHSIJOME-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C45H74O20 |
| Molecular Weight | 935.10 g/mol |
| Exact Mass | 934.47734475 g/mol |
| Topological Polar Surface Area (TPSA) | 317.00 Ų |
| XlogP | -1.20 |
| CHEBI:176329 |
| 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-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 | 97.97% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.17% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.79% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.79% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.60% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.16% | 96.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.67% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.20% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.89% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.94% | 98.10% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.71% | 92.86% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.03% | 97.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.26% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.53% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.46% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.18% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.65% | 95.38% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.60% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.15% | 95.89% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.83% | 97.31% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.70% | 95.58% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.12% | 89.05% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.05% | 97.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.58% | 86.33% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.21% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.20% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.17% | 97.28% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.54% | 97.64% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.91% | 96.67% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.84% | 92.32% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.81% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.31% | 93.04% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.12% | 95.83% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.03% | 96.38% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.01% | 92.78% |
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 | 14187142 |
| LOTUS | LTS0133230 |
| wikiData | Q105189076 |