Ampeloside Bf1
| Internal ID | 35a6a187-e92c-4345-b608-0c1cd9c6ebda |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 16-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,15,19-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC(C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)C)O)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC(C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)C)O)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
| InChI | InChI=1S/C51H86O26/c1-18(17-69-45-39(64)36(61)33(58)28(13-52)71-45)5-8-51(68)19(2)32-27(77-51)10-22-20-9-24(56)23-11-26(25(57)12-50(23,4)21(20)6-7-49(22,32)3)70-46-41(66)38(63)43(31(16-55)74-46)75-48-42(67)44(35(60)30(15-54)73-48)76-47-40(65)37(62)34(59)29(14-53)72-47/h18-48,52-68H,5-17H2,1-4H3 |
| InChI Key | RPLNTGAJLNTPGI-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C51H86O26 |
| Molecular Weight | 1115.20 g/mol |
| Exact Mass | 1114.54073284 g/mol |
| Topological Polar Surface Area (TPSA) | 427.00 Ų |
| XlogP | -3.70 |
| CHEBI:197045 |
| DTXSID501099839 |
| 118524-13-3 |
| 16-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,15,19-triol |
| beta-D-Galactopyranoside, (2alpha,3beta,5alpha,6beta,22alpha,25R)-26-(beta-D-glucopyranosyloxy)-2,6,22-trihydroxyfurostan-3-yl O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->4)- |
| 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 | 98.01% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.55% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.45% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 96.06% | 96.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.22% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.63% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.95% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.14% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.09% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.55% | 97.29% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.00% | 94.45% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.46% | 92.98% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.02% | 94.45% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.24% | 97.64% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 87.57% | 87.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.41% | 98.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.22% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.13% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.12% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.03% | 93.56% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.85% | 95.36% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.81% | 92.78% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.69% | 93.18% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.52% | 97.86% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.35% | 98.35% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.02% | 98.05% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.65% | 91.03% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.07% | 89.05% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.80% | 95.58% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.65% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.64% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.54% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.33% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.24% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.86% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.69% | 89.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.56% | 95.71% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.34% | 92.32% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.96% | 92.50% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.86% | 99.17% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.21% | 92.38% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.75% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.36% | 96.43% |
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 | 14187144 |
| LOTUS | LTS0092245 |
| wikiData | Q105242769 |