(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2S,3S,4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
| Internal ID | 40aad83e-1e1d-4605-a9ff-5bd07821ce77 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2S,3S,4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC45CC46CCC7(C(CCC7(C6CCC5C3(C)CO)C)C8C(C(OC8OC9C(C(C(C(O9)CO)O)O)O)C=C(C)C)O)C)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]45C[C@]46CC[C@@]7([C@H](CC[C@]7([C@@H]6CC[C@H]5[C@@]3(C)CO)C)[C@H]8[C@@H]([C@H](O[C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C=C(C)C)O)C)O)O)O)O)O)O |
| InChI | InChI=1S/C48H78O19/c1-20(2)15-23-31(52)29(40(63-23)67-43-39(60)35(56)32(53)24(16-49)64-43)22-9-11-46(6)27-8-7-26-44(4,19-50)28(10-12-47(26)18-48(27,47)14-13-45(22,46)5)66-42-38(59)36(57)33(54)25(65-42)17-61-41-37(58)34(55)30(51)21(3)62-41/h15,21-43,49-60H,7-14,16-19H2,1-6H3/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42-,43-,44+,45+,46-,47+,48-/m0/s1 |
| InChI Key | YXDUJULGVOLQJL-IHYKFDAYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H78O19 |
| Molecular Weight | 959.10 g/mol |
| Exact Mass | 958.51373025 g/mol |
| Topological Polar Surface Area (TPSA) | 307.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2S,3S,4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/f7da0fb0-8616-11ee-96f8-cfee4904d55b.jpg "2D Structure of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2S,3S,4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.03% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.23% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.09% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.99% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.77% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.69% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.75% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.11% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.30% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.15% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.92% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.50% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.61% | 95.58% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.58% | 97.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.57% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.72% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.31% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.17% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.10% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.73% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.46% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.30% | 89.05% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.87% | 96.21% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.48% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.24% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.43% | 92.62% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.18% | 97.93% |
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.
| Thalictrum squarrosum |
| PubChem | 21672246 |
| LOTUS | LTS0231520 |
| wikiData | Q105367515 |