(2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,5S,6R,9R,10S,11S,14S,15R,19S,21R)-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]oxane-2-carboxylic acid
| Internal ID | d684aa44-a2a0-4800-b07e-1dd2882218c6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,5S,6R,9R,10S,11S,14S,15R,19S,21R)-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H82O23/c1-21-30(57)33(60)37(64)44(69-21)76-41-38(73-43-36(63)31(58)24(56)19-68-43)32(59)25(18-54)70-46(41)75-40-35(62)34(61)39(42(65)66)74-45(40)71-28-11-12-50(4)26(51(28,5)20-55)10-13-53(7)27(50)9-8-22-23-16-48(2)17-29(72-47(48)67)49(23,3)14-15-52(22,53)6/h8,21,23-41,43-46,54-64H,9-20H2,1-7H3,(H,65,66)/t21-,23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,40+,41+,43-,44-,45+,46-,48+,49+,50+,51+,52+,53+/m0/s1 |
| InChI Key | AQWASCRJKUJRIP-PPSGIUMFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C53H82O23 |
| Molecular Weight | 1087.20 g/mol |
| Exact Mass | 1086.52468886 g/mol |
| Topological Polar Surface Area (TPSA) | 360.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,5S,6R,9R,10S,11S,14S,15R,19S,21R)-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]oxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/597f5640-8533-11ee-90d6-8b9bc0c512ce.jpg "2D Structure of (2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,5S,6R,9R,10S,11S,14S,15R,19S,21R)-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]oxane-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 | 97.33% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.10% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.28% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.53% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.09% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.88% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.04% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.30% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.57% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.09% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.33% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.68% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.49% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.39% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.37% | 92.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.10% | 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.
| Albizia myriophylla |
| PubChem | 163053030 |
| LOTUS | LTS0137806 |
| wikiData | Q104917125 |