Fistulosaponin D
| Internal ID | baeac3f5-af7e-4e36-9125-382cbdbb8033 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (1S,2S,4S,6R,7S,8R,9S,12S,13R,16R)-16-[(2S,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-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-15-one |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CC(=O)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)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC(=O)[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)C)C)O[C@@]1(CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
| InChI | InChI=1S/C51H82O25/c1-19(18-68-45-41(65)37(61)33(57)28(14-52)70-45)7-10-51(67)20(2)32-27(76-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)69-47-43(39(63)35(59)30(16-54)72-47)75-48-44(40(64)36(60)31(17-55)73-48)74-46-42(66)38(62)34(58)29(15-53)71-46/h5,19-20,22-24,26-48,52-55,57-67H,6-18H2,1-4H3/t19-,20-,22+,23-,24-,26+,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 | ACXKGAHADZRUQY-VEOZQBGPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C51H82O25 |
| Molecular Weight | 1095.20 g/mol |
| Exact Mass | 1094.51451810 g/mol |
| Topological Polar Surface Area (TPSA) | 404.00 Ų |
| XlogP | -2.70 |
| CHEMBL1164372 |
| 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 | 97.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.69% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.60% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.14% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.44% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.27% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.54% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.60% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.23% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.27% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.23% | 93.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.02% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.59% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.84% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.75% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.07% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.18% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.20% | 94.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.04% | 93.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.79% | 97.29% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.26% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.11% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.72% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.69% | 92.86% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.52% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.42% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.00% | 86.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.44% | 98.05% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.27% | 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 fistulosum |
| PubChem | 46849661 |
| LOTUS | LTS0172639 |
| wikiData | Q104909358 |