[(2S,3R,4S,5R,6R)-5-acetyloxy-3-[(2S,3R,4R,5R,6S)-3-acetyloxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-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 | bb4a8a02-42a3-4385-993d-12b08722c475 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5R,6R)-5-acetyloxy-3-[(2S,3R,4R,5R,6S)-3-acetyloxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C63H100O29/c1-24-37(71)39(73)41(75)53(82-24)89-48-32(69)22-81-52(45(48)79)88-47-26(3)83-55(49(44(47)78)86-28(5)67)90-50-43(77)46(85-27(4)66)25(2)84-56(50)92-57(80)63-17-16-58(6,7)18-30(63)29-12-13-35-59(8)19-31(68)51(91-54-42(76)40(74)38(72)33(21-64)87-54)60(9,23-65)34(59)14-15-61(35,10)62(29,11)20-36(63)70/h12,24-26,30-56,64-65,68-79H,13-23H2,1-11H3/t24-,25+,26-,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-,56-,59-,60-,61+,62+,63+/m0/s1 |
| InChI Key | VAWPDFLVILGNKF-FGEWHGAISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C63H100O29 |
| Molecular Weight | 1321.40 g/mol |
| Exact Mass | 1320.63502715 g/mol |
| Topological Polar Surface Area (TPSA) | 445.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6R)-5-acetyloxy-3-[(2S,3R,4R,5R,6S)-3-acetyloxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-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/2023/11/939554c0-861f-11ee-8b7f-ab5dfd145c88.jpg "2D Structure of [(2S,3R,4S,5R,6R)-5-acetyloxy-3-[(2S,3R,4R,5R,6S)-3-acetyloxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-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 | 99.04% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.76% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.28% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.35% | 94.45% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 91.84% | 87.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.82% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.65% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.17% | 96.77% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.42% | 96.61% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.24% | 91.65% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.24% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.44% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.71% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.54% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.22% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.11% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.74% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.13% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.94% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.66% | 91.07% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.46% | 81.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.28% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.15% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.65% | 92.78% |
| CHEMBL5028 | O14672 | ADAM10 | 81.49% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.46% | 94.33% |
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.
| Bellis perennis |
| PubChem | 102206907 |
| LOTUS | LTS0092079 |
| wikiData | Q105283035 |