Primulasaponin 1
| Internal ID | 861bba1d-bba9-4406-8da8-34975d8685f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C)CO9)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C)CO9)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C54H88O23/c1-22-30(58)33(61)36(64)44(70-22)76-41-35(63)32(60)24(20-56)72-46(41)74-39-38(66)40(43(67)68)75-47(42(39)77-45-37(65)34(62)31(59)23(19-55)71-45)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-42,44-47,55-66H,9-21H2,1-8H3,(H,67,68) |
| InChI Key | DQUUSJCGJNQFPG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H88O23 |
| Molecular Weight | 1105.30 g/mol |
| Exact Mass | 1104.57163905 g/mol |
| Topological Polar Surface Area (TPSA) | 363.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
| 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 | 95.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.66% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.95% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.44% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.21% | 86.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.06% | 97.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.46% | 96.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.32% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.21% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.07% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.47% | 89.00% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 85.37% | 97.34% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.14% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.77% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.65% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.83% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.80% | 99.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.56% | 98.10% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.24% | 97.53% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.52% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.18% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.99% | 94.33% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.72% | 97.86% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.68% | 91.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.32% | 93.00% |
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.
| Primula veris |
| PubChem | 74105533 |
| LOTUS | LTS0265989 |
| wikiData | Q104987167 |