[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6aR,6bR,8aS,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | 64c8a4af-3757-4c80-8807-43f0426ede15 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6aR,6bR,8aS,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@]3(C(=CC[C@@H]4[C@]3(CC[C@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| InChI | InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22-,23+,24-,25+,26-,27-,28+,29+,32+,33+,34-,35-,36+/m1/s1 |
| InChI Key | MLKQAGPAYHTNQQ-QPYIHDJVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O10 |
| Molecular Weight | 650.80 g/mol |
| Exact Mass | 650.40299804 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6aR,6bR,8aS,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/40495890-8747-11ee-a327-f5072e35809e.jpg "2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6aR,6bR,8aS,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,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 | 98.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.60% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.10% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.15% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.73% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.33% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.75% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.31% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.90% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.82% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.54% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.36% | 97.36% |
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.
| Aphloia theiformis |
| PubChem | 162952303 |
| LOTUS | LTS0197315 |
| wikiData | Q105166791 |