(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S)-4-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
| Internal ID | 8b46acd8-4de4-4337-8e6b-5f5c4d7d486d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S)-4-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C)OC(=O)C)O)OC1C(C(CO1)(COC(=O)C)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)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]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)C)OC(=O)C)O)O[C@H]1[C@@H]([C@](CO1)(COC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O |
| InChI | InChI=1S/C76H118O41/c1-28-53(112-61-49(92)45(88)39(24-101-61)111-62-50(93)46(89)42(85)36(21-77)108-62)55(113-67-59(96)76(100,27-103-67)26-102-30(3)81)52(95)64(104-28)115-58-57(107-32(5)83)54(106-31(4)82)29(2)105-66(58)117-69(99)74-16-15-70(6,7)19-34(74)33-11-12-40-71(8)20-35(84)60(73(10,68(97)98)41(71)13-14-72(40,9)75(33,25-80)18-17-74)116-65-56(48(91)44(87)38(23-79)110-65)114-63-51(94)47(90)43(86)37(22-78)109-63/h11,28-29,34-67,77-80,84-96,100H,12-27H2,1-10H3,(H,97,98)/t28-,29+,34-,35-,36+,37+,38+,39+,40+,41+,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,71+,72+,73-,74-,75-,76+/m0/s1 |
| InChI Key | KSGDUPLTLDMQQX-YKKVMYSNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C76H118O41 |
| Molecular Weight | 1687.70 g/mol |
| Exact Mass | 1686.7148532 g/mol |
| Topological Polar Surface Area (TPSA) | 627.00 Ų |
| XlogP | -5.00 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S)-4-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ad1337e0-8325-11ee-936e-194b0d15c25a.jpg "2D Structure of (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S)-4-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-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 | 99.53% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.35% | 95.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.55% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.85% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.47% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.09% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.42% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.38% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.88% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.87% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.43% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.94% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.38% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.16% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.03% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.79% | 92.98% |
| CHEMBL5028 | O14672 | ADAM10 | 86.05% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.93% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.78% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.61% | 91.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.16% | 96.90% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.70% | 86.92% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.64% | 94.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.10% | 95.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.05% | 95.89% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.88% | 91.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.91% | 95.89% |
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.
| Polygala fallax |
| PubChem | 102600409 |
| LOTUS | LTS0170849 |
| wikiData | Q105145398 |