(3beta,16alpha,21beta,22alpha)-22-(Acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->4)]-beta-D-glucopyranosiduronic acid
| Internal ID | 196e7a15-e880-4e31-ad1e-e40651c0601b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C |
| InChI | InChI=1S/C55H86O23/c1-11-23(2)46(70)78-43-44(71-24(3)59)55(22-58)26(18-50(43,4)5)25-12-13-30-52(8)16-15-32(51(6,7)29(52)14-17-53(30,9)54(25,10)19-31(55)60)74-49-41(76-48-38(66)36(64)34(62)28(21-57)73-48)39(67)40(42(77-49)45(68)69)75-47-37(65)35(63)33(61)27(20-56)72-47/h11-12,26-44,47-49,56-58,60-67H,13-22H2,1-10H3,(H,68,69)/b23-11+/t26-,27+,28+,29-,30+,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,52-,53+,54+,55-/m0/s1 |
| InChI Key | FYKKYSOHLJFKCW-LMYVUOPQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H86O23 |
| Molecular Weight | 1115.30 g/mol |
| Exact Mass | 1114.55598899 g/mol |
| Topological Polar Surface Area (TPSA) | 368.00 Ų |
| XlogP | 1.90 |
| (3beta,16alpha,21beta,22alpha)-22-(Acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->4)]-beta-D-glucopyranosiduronic acid |
| 158800-84-1 |
![2D Structure of (3beta,16alpha,21beta,22alpha)-22-(Acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->4)]-beta-D-glucopyranosiduronic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f669f9e0-8643-11ee-ae55-e18168c4e769.jpg "2D Structure of (3beta,16alpha,21beta,22alpha)-22-(Acetyloxy)-16,28-dihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->4)]-beta-D-glucopyranosiduronic 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 | 98.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.66% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.55% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.07% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.52% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.65% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.46% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.93% | 97.36% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.82% | 91.65% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.48% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.60% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.45% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.77% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.76% | 91.07% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.53% | 89.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.41% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.11% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.34% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.30% | 97.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.92% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.68% | 97.09% |
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.
| Aesculus chinensis |
| Aesculus hippocastanum |
| PubChem | 10057040 |
| LOTUS | LTS0250800 |
| wikiData | Q105385741 |