methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
| Internal ID | 76ae07b1-c8b3-48dd-805b-3efa3303c94d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8=O)(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@](CC8=O)(C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C55H88O24/c1-23-32(60)35(63)41(69)47(73-23)78-43-37(65)34(62)27(20-57)75-48(43)79-44-39(67)38(66)42(45(70)71-8)77-49(44)76-31-12-13-52(4)28(53(31,5)21-58)11-14-55(7)29(52)10-9-24-25-17-50(2,18-30(59)51(25,3)15-16-54(24,55)6)22-72-46-40(68)36(64)33(61)26(19-56)74-46/h9,23,25-29,31-44,46-49,56-58,60-69H,10-22H2,1-8H3/t23-,25-,26+,27+,28+,29+,31-,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43+,44+,46+,47-,48-,49+,50-,51+,52-,53+,54+,55+/m0/s1 |
| InChI Key | MDKDLZMJAGKEPD-KBQVMRLGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H88O24 |
| Molecular Weight | 1133.30 g/mol |
| Exact Mass | 1132.56655367 g/mol |
| Topological Polar Surface Area (TPSA) | 380.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a7d02560-866e-11ee-8219-97c693bbb5fe.jpg "2D Structure of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate")
| 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 | 98.57% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.94% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.73% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.08% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.60% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.36% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.18% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.61% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.45% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.36% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.03% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.72% | 94.75% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.68% | 94.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.51% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.43% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.06% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.81% | 94.33% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 80.61% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.44% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.33% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.21% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.20% | 95.50% |
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.
| Sophora tonkinensis |
| PubChem | 162910239 |
| LOTUS | LTS0220226 |
| wikiData | Q105161809 |