[(2R,3S,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-hydroxyoxolan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5-[(2R,3R,4S,5S,6R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | d5bc7cfd-e1f9-48d4-998f-ae06b632d5de |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2R,3S,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-hydroxyoxolan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5-[(2R,3R,4S,5S,6R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(O7)CO)O)O)C)(CCC8C5(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)(C)C)O)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](O1)OC(=O)[C@]23CCC(C[C@H]2C4=CC[C@H]5[C@]([C@@]4(C[C@H]3O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O)C)(CC[C@@H]8[C@@]5(C[C@@H]([C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)(C)C)O)OC(=O)C |
| InChI | InChI=1S/C56H88O26/c1-23(61)73-21-31-43(74-24(2)62)42(71)48(78-31)82-50(72)56-14-13-51(3,4)15-26(56)25-9-10-33-52(5)16-27(63)45(81-47-41(70)38(67)35(64)28(18-57)76-47)53(6,22-60)32(52)11-12-54(33,7)55(25,8)17-34(56)79-49-44(39(68)36(65)29(19-58)77-49)80-46-40(69)37(66)30(20-59)75-46/h9,26-49,57-60,63-71H,10-22H2,1-8H3/t26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39-,40-,41+,42-,43+,44+,45-,46+,47-,48+,49-,52-,53-,54+,55+,56+/m0/s1 |
| InChI Key | UXUIUFQWCNNCFQ-QJRCCFBLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C56H88O26 |
| Molecular Weight | 1177.30 g/mol |
| Exact Mass | 1176.55638291 g/mol |
| Topological Polar Surface Area (TPSA) | 407.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-hydroxyoxolan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5-[(2R,3R,4S,5S,6R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/01af5d80-86f9-11ee-8962-e5940057144b.jpg "2D Structure of [(2R,3S,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-hydroxyoxolan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5-[(2R,3R,4S,5S,6R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 | 97.55% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.12% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.19% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.02% | 97.36% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.09% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.55% | 96.77% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 89.98% | 91.65% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.37% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.61% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.53% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.90% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.30% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.78% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.62% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.94% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.83% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.57% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.99% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.79% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.76% | 86.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.55% | 94.75% |
| CHEMBL5028 | O14672 | ADAM10 | 82.16% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.79% | 92.62% |
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.
| There are no matching plants. |
| PubChem | 162955532 |
| LOTUS | LTS0064414 |
| wikiData | Q105281032 |