Amaranthussaponin IV
| Internal ID | 6cd761ef-1726-434e-8cd7-1248918e62e7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 6-[[4-formyl-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(CC4(C(C3(C)C=O)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)C(=O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(CC4(C(C3(C)C=O)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)C(=O)O)O)O)O)O |
| InChI | InChI=1S/C47H70O20/c1-19-9-12-47(42(61)67-40-32(56)30(54)28(52)24(17-48)63-40)14-13-45(5)21(22(47)15-19)7-8-26-43(3)16-23(50)37(44(4,18-49)25(43)10-11-46(26,45)6)66-41-34(58)35(33(57)36(65-41)38(59)60)64-39-31(55)29(53)27(51)20(2)62-39/h7,18,20,22-37,39-41,48,50-58H,1,8-17H2,2-6H3,(H,59,60) |
| InChI Key | LDBTUYKNDDNDJO-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C47H70O20 |
| Molecular Weight | 955.00 g/mol |
| Exact Mass | 954.44604462 g/mol |
| Topological Polar Surface Area (TPSA) | 329.00 Ų |
| XlogP | -0.40 |
| Amaranthussaponin IV |
| 139742-12-4 |
| DTXSID701099859 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.19% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.36% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.96% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.99% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.80% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.80% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.71% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.71% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.38% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.77% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.73% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.32% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.20% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.59% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.32% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.18% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.39% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.94% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.57% | 98.10% |
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.
| Amaranthus hypochondriacus |
| PubChem | 131753114 |
| LOTUS | LTS0154125 |
| wikiData | Q105150148 |