Fistulosaponin E
| Internal ID | f63fbf4a-22e4-4a50-90d9-60b39f54b919 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1S,2S,4S,8S,9S,12S,13R,15R,16R)-16-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1=C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O |
| SMILES (Isomeric) | CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O |
| InChI | InChI=1S/C51H82O24/c1-19(18-67-46-42(65)38(61)34(57)29(14-52)70-46)5-8-26-20(2)33-28(68-26)12-24-22-7-6-21-11-27(25(56)13-51(21,4)23(22)9-10-50(24,33)3)69-48-44(40(63)36(59)31(16-54)72-48)75-49-45(41(64)37(60)32(17-55)73-49)74-47-43(66)39(62)35(58)30(15-53)71-47/h6,19,22-25,27-49,52-66H,5,7-18H2,1-4H3/t19-,22+,23-,24-,25+,27+,28-,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48+,49-,50-,51-/m0/s1 |
| InChI Key | CESQXMVGKMWMIP-NBPAHBNBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C51H82O24 |
| Molecular Weight | 1079.20 g/mol |
| Exact Mass | 1078.51960348 g/mol |
| Topological Polar Surface Area (TPSA) | 387.00 Ų |
| XlogP | -2.50 |
| CHEMBL1163172 |
| 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 | 98.14% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.89% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.12% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.28% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.16% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.67% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.54% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.01% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.97% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.65% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.57% | 95.89% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 88.77% | 96.37% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.71% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.21% | 94.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.68% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.67% | 92.86% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.30% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.00% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.93% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.73% | 92.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.61% | 97.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.57% | 93.18% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.93% | 89.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.86% | 96.38% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.46% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.24% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.01% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.75% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.48% | 95.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.22% | 95.83% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.20% | 96.47% |
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 fistulosum |
| PubChem | 46849662 |
| LOTUS | LTS0113617 |
| wikiData | Q104956030 |