(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6S)-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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Internal ID | a236865f-48ae-43ba-b01d-74c08ab549d7 |
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,5R,6S)-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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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)O)O)C)C)(C)C)C)OC(=O)C)OC(=O)C)O)O)OC9C(C(C(CO9)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)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)C)OC(=O)C)O)O)O[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 |
InChI | InChI=1S/C63H98O31/c1-24-46(91-51-42(76)38(72)33(22-83-51)90-53-43(77)39(73)36(70)31(20-64)88-53)41(75)45(79)52(84-24)92-49-48(87-27(4)68)47(86-26(3)67)25(2)85-55(49)94-57(82)62-15-14-58(5,6)18-29(62)28-10-11-34-59(7)19-30(69)50(93-54-44(78)40(74)37(71)32(21-65)89-54)61(9,56(80)81)35(59)12-13-60(34,8)63(28,23-66)17-16-62/h10,24-25,29-55,64-66,69-79H,11-23H2,1-9H3,(H,80,81)/t24-,25+,29-,30-,31+,32+,33+,34+,35+,36-,37+,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-,59+,60+,61-,62-,63-/m0/s1 |
InChI Key | LSCYXLAZKRSAHE-WKPFCPMBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C63H98O31 |
Molecular Weight | 1351.40 g/mol |
Exact Mass | 1350.6092063 g/mol |
Topological Polar Surface Area (TPSA) | 483.00 Ų |
XlogP | -2.20 |
AKOS040763540 |
FS-8281 |
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 | 99.59% | 91.11% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.08% | 95.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.54% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 92.25% | 98.95% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.86% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.24% | 86.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.26% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.14% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.08% | 89.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.82% | 91.19% |
CHEMBL5028 | O14672 | ADAM10 | 85.64% | 97.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.38% | 95.56% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.19% | 96.77% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.44% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.82% | 95.50% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.44% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.15% | 94.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.98% | 95.89% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.89% | 86.92% |
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 | 102600403 |
LOTUS | LTS0180257 |
wikiData | Q105156469 |