(2R,3R,4S,4aS,6aR,6bS,8aS,11R,12R,12aR,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
| Internal ID | ca1f5fa4-4104-4c14-9054-08e5f6b15fd6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2R,3R,4S,4aS,6aR,6bS,8aS,11R,12R,12aR,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H56O12/c1-17-9-12-36(30(45)48-28-25(41)24(40)23(39)20(16-37)47-28)14-13-32(3)18(26(36)35(17,6)46)7-8-21-31(2)15-19(38)27(42)34(5,29(43)44)22(31)10-11-33(21,32)4/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)/t17-,19-,20-,21-,22+,23-,24+,25-,26+,27+,28+,31-,32-,33-,34+,35-,36+/m1/s1 |
| InChI Key | YXSQSVWHKZZWDD-RLHDWARVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H56O12 |
| Molecular Weight | 680.80 g/mol |
| Exact Mass | 680.37717722 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,4aS,6aR,6bS,8aS,11R,12R,12aR,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a4550040-86c2-11ee-bfc5-2722b9e0b3bc.jpg "2D Structure of (2R,3R,4S,4aS,6aR,6bS,8aS,11R,12R,12aR,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.22% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.51% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.15% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.20% | 93.67% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.63% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.93% | 96.77% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.54% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.45% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.87% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.11% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.89% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.61% | 95.93% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.83% | 95.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.56% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.22% | 94.45% |
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.
| Rubus coreanus |
| PubChem | 162927789 |
| LOTUS | LTS0080631 |
| wikiData | Q105368119 |