(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]peroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
| Internal ID | b583b06b-3654-43fc-8497-822fba339aca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]peroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OOC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OO[C@@H]2[C@H]([C@H](CO[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]7CC(C(C8O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C58H94O28/c1-22-31(62)35(66)41(72)50(78-22)86-85-44-32(63)25(61)19-76-51(44)83-43-38(69)37(68)42(47(74)75)82-52(43)81-30-12-13-55(5)28(56(30,6)21-60)11-14-58(8)29(55)10-9-23-24-17-53(2,3)45(73)46(54(24,4)15-16-57(23,58)7)84-48-39(70)34(65)27(20-77-48)80-49-40(71)36(67)33(64)26(18-59)79-49/h9,22,24-46,48-52,59-73H,10-21H2,1-8H3,(H,74,75)/t22-,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34-,35+,36-,37-,38-,39+,40+,41+,42-,43+,44+,45?,46?,48-,49-,50-,51-,52+,54+,55-,56+,57+,58+/m0/s1 |
| InChI Key | KCNQVRDODHPTRC-WOOQNLPOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C58H94O28 |
| Molecular Weight | 1239.30 g/mol |
| Exact Mass | 1238.59316234 g/mol |
| Topological Polar Surface Area (TPSA) | 442.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]peroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/39a71470-8557-11ee-870f-4ff5b9a43437.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]peroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid")
| 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 | 98.31% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.97% | 97.36% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.39% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.94% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.25% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.97% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.31% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.18% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.03% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.00% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.38% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.26% | 97.09% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 85.72% | 97.88% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.13% | 97.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.74% | 94.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.71% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.40% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.33% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.06% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.25% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.18% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.95% | 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.
| Impatiens siculifera |
| PubChem | 101474435 |
| LOTUS | LTS0208575 |
| wikiData | Q105138855 |