Asparagoside E
Internal ID | 564710fd-5711-4367-ae91-f0b4f290020e |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 2-[4-[16-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O |
SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O |
InChI | InChI=1S/C45H76O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3 |
InChI Key | STAKUOVRJNVEFG-UHFFFAOYSA-N |
Popularity | 4 references in papers |
Molecular Formula | C45H76O19 |
Molecular Weight | 921.10 g/mol |
Exact Mass | 920.49808019 g/mol |
Topological Polar Surface Area (TPSA) | 307.00 Ų |
XlogP | 0.70 |
CHEBI:197033 |
2-[4-[16-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-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 | 98.13% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.49% | 92.86% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.42% | 97.09% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.14% | 96.21% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.40% | 94.45% |
CHEMBL237 | P41145 | Kappa opioid receptor | 92.65% | 98.10% |
CHEMBL233 | P35372 | Mu opioid receptor | 90.80% | 97.93% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.55% | 89.05% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.52% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.47% | 97.25% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.47% | 93.18% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.71% | 95.93% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.66% | 95.36% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.64% | 96.61% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.44% | 98.05% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.73% | 97.29% |
CHEMBL220 | P22303 | Acetylcholinesterase | 87.29% | 94.45% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.19% | 92.98% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.83% | 93.56% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 86.56% | 97.64% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.42% | 98.46% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 86.20% | 97.79% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.69% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.91% | 95.89% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.63% | 95.58% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.62% | 96.47% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.02% | 100.00% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.63% | 97.86% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.54% | 92.50% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.87% | 100.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.61% | 92.94% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.28% | 92.78% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.18% | 91.03% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.02% | 95.50% |
CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 82.00% | 87.38% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.74% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.47% | 89.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.37% | 100.00% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.90% | 82.50% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 80.80% | 98.35% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.04% | 92.32% |
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.
Asparagus officinalis |
Smilax aspera |
PubChem | 131751196 |
LOTUS | LTS0216701 |
wikiData | Q105260085 |