Ampeloside Bf2
Internal ID | f31ebc28-6761-4217-8a03-1607686d597c |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 16-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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)O)O)O)O)O)C)O)C)OC1(CCC(C)COC8C(C(C(C(O8)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)O)O)O)O)O)C)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O |
InChI | InChI=1S/C45H76O21/c1-17(16-60-40-36(56)33(53)31(51)27(13-46)62-40)5-8-45(59)18(2)30-26(66-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)61-41-38(58)35(55)39(29(15-48)64-41)65-42-37(57)34(54)32(52)28(14-47)63-42/h17-42,46-59H,5-16H2,1-4H3 |
InChI Key | UTRJXEOCVQXSFY-UHFFFAOYSA-N |
Popularity | 4 references in papers |
Molecular Formula | C45H76O21 |
Molecular Weight | 953.10 g/mol |
Exact Mass | 952.48790943 g/mol |
Topological Polar Surface Area (TPSA) | 348.00 Ų |
XlogP | -2.20 |
CHEBI:187713 |
DTXSID301103559 |
118543-10-5 |
16-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 4-O-beta-D-glucopyranosyl- |
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 | 97.92% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.64% | 96.61% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.48% | 95.93% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 96.34% | 96.21% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.11% | 92.86% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.63% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.95% | 90.17% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.09% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.90% | 97.25% |
CHEMBL220 | P22303 | Acetylcholinesterase | 90.62% | 94.45% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.55% | 92.98% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.91% | 97.29% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 88.32% | 97.64% |
CHEMBL237 | P41145 | Kappa opioid receptor | 87.56% | 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% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.93% | 95.36% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.69% | 98.05% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.37% | 94.45% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 86.32% | 98.35% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.69% | 93.18% |
CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 85.64% | 87.38% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.55% | 89.05% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 85.23% | 97.79% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.90% | 93.56% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.32% | 96.47% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.03% | 95.58% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.71% | 97.86% |
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% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.96% | 92.78% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.69% | 89.00% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.34% | 92.32% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.73% | 91.03% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.59% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.54% | 92.50% |
CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.46% | 99.17% |
CHEMBL204 | P00734 | Thrombin | 81.09% | 96.01% |
CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 80.43% | 92.38% |
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 |
Allium atroviolaceum |
PubChem | 14187146 |
LOTUS | LTS0103136 |
wikiData | Q105279040 |