(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
| Internal ID | 679b5226-487e-4624-b972-d030b0936d72 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | CC(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)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)COC(=O)C)O |
| SMILES (Isomeric) | CC(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]([C@]5(C)CO)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)COC(=O)C)O |
| InChI | InChI=1S/C54H86O24/c1-22(2)45(70)78-43-42(67)54(21-71-23(3)58)25(16-49(43,4)5)24-10-11-29-50(6)14-13-31(51(7,20-57)28(50)12-15-52(29,8)53(24,9)17-30(54)59)74-48-40(76-47-37(65)35(63)33(61)27(19-56)73-47)38(66)39(41(77-48)44(68)69)75-46-36(64)34(62)32(60)26(18-55)72-46/h10,22,25-43,46-48,55-57,59-67H,11-21H2,1-9H3,(H,68,69)/t25-,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,36+,37+,38-,39-,40+,41-,42-,43-,46-,47-,48+,50-,51+,52+,53+,54-/m0/s1 |
| InChI Key | MHHWTELKJZFCGI-SKMDHJHASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H86O24 |
| Molecular Weight | 1119.20 g/mol |
| Exact Mass | 1118.55090361 g/mol |
| Topological Polar Surface Area (TPSA) | 388.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/377f9c20-8572-11ee-9cff-297f212826b4.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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 | 97.35% | 91.11% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 96.32% | 91.65% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.07% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.02% | 97.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.13% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.25% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.88% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.49% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.04% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 86.83% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.44% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.41% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.50% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.37% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.34% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.28% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.98% | 95.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.66% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.61% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.26% | 96.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.15% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.59% | 94.73% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.04% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.65% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.13% | 93.00% |
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.
| Aesculus hippocastanum |
| Millettia usaramensis |
| PubChem | 100917537 |
| LOTUS | LTS0231753 |
| wikiData | Q105199694 |