(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,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-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 | f10a2f6a-12af-4637-8767-8fbffa1c08e4 |
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,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-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)(CO)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)(CO)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/C74H116O40/c1-27-51(109-59-47(90)43(86)37(23-99-59)108-60-48(91)44(87)40(83)34(20-75)105-60)53(110-65-57(94)74(98,25-79)26-100-65)50(93)62(101-27)112-56-55(104-30(4)81)52(103-29(3)80)28(2)102-64(56)114-67(97)72-15-14-68(5,6)18-32(72)31-10-11-38-69(7)19-33(82)58(71(9,66(95)96)39(69)12-13-70(38,8)73(31,24-78)17-16-72)113-63-54(46(89)42(85)36(22-77)107-63)111-61-49(92)45(88)41(84)35(21-76)106-61/h10,27-28,32-65,75-79,82-94,98H,11-26H2,1-9H3,(H,95,96)/t27-,28+,32-,33-,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-,69+,70+,71-,72-,73-,74+/m0/s1 |
InChI Key | RNHNSAFZAYLOBI-DYANBFMESA-N |
Popularity | 0 references in papers |
Molecular Formula | C74H116O40 |
Molecular Weight | 1645.70 g/mol |
Exact Mass | 1644.7042885 g/mol |
Topological Polar Surface Area (TPSA) | 621.00 Ų |
XlogP | -5.00 |
There are no found synonyms. |
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 | 99.49% | 91.11% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.55% | 95.17% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.90% | 97.36% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.81% | 94.45% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.26% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 91.84% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.48% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.65% | 96.09% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.48% | 92.98% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.35% | 86.92% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.28% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.46% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.14% | 100.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.03% | 99.23% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.70% | 96.77% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.51% | 91.19% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.05% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.57% | 94.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.45% | 91.24% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.20% | 95.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.39% | 94.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.41% | 95.89% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.63% | 91.07% |
CHEMBL5028 | O14672 | ADAM10 | 81.60% | 97.50% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.72% | 96.90% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.38% | 95.00% |
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 | 102600408 |
LOTUS | LTS0131157 |
wikiData | Q105241348 |