(2S,3S,4R,5R,6S)-6-[[(1R,2S,4S,5R,8R,10R,13S,14S,17R,18S,21R,22R,23S)-2-acetyloxy-22,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | 3f3d3710-5db7-4bcf-b5b0-5927c74e3c7c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4R,5R,6S)-6-[[(1R,2S,4S,5R,8R,10R,13S,14S,17R,18S,21R,22R,23S)-2-acetyloxy-22,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C23C(CC1(C)C)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2OC(=O)C)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC3O)O |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]23[C@H](C[C@]4([C@@]5(CC[C@@H]6[C@]([C@@H]5CC[C@]4([C@H]2CC1(C)C)O[C@@H]3O)(CC[C@H](C6(C)C)O[C@@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C(=O)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)C)O)O)O)O[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O)C)C)C)OC(=O)C)O |
| InChI | InChI=1S/C61H96O28/c1-12-23(2)49(77)88-47-46(74)61-30(19-55(47,5)6)60(89-54(61)78)18-14-29-57(9)16-15-31(56(7,8)28(57)13-17-58(29,10)59(60,11)20-32(61)80-25(4)64)83-53-45(87-51-40(72)37(69)34(66)26(21-62)81-51)42(41(73)43(85-53)48(75)76)84-52-44(38(70)35(67)27(22-63)82-52)86-50-39(71)36(68)33(65)24(3)79-50/h12,24,26-47,50-54,62-63,65-74,78H,13-22H2,1-11H3,(H,75,76)/b23-12-/t24-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41+,42-,43+,44-,45-,46+,47+,50+,51-,52-,53+,54+,57-,58-,59+,60-,61+/m1/s1 |
| InChI Key | DBHZIMHHQYESHE-FARBSUNLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H96O28 |
| Molecular Weight | 1277.40 g/mol |
| Exact Mass | 1276.60881240 g/mol |
| Topological Polar Surface Area (TPSA) | 436.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,5R,6S)-6-[[(1R,2S,4S,5R,8R,10R,13S,14S,17R,18S,21R,22R,23S)-2-acetyloxy-22,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/be188a40-87ab-11ee-9140-7399a010542f.jpg "2D Structure of (2S,3S,4R,5R,6S)-6-[[(1R,2S,4S,5R,8R,10R,13S,14S,17R,18S,21R,22R,23S)-2-acetyloxy-22,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 | 97.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.44% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.76% | 93.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.71% | 97.36% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.22% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.45% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.83% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.20% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.00% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.83% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.81% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.45% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.38% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.24% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.00% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.96% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.67% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.27% | 98.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.36% | 94.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.18% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.15% | 94.00% |
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.
| Maesa lanceolata |
| PubChem | 162848553 |
| LOTUS | LTS0254748 |
| wikiData | Q104974404 |