3alpha-[[4-O-beta-D-Glucopyranosyl-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl]oxy]olean-12-en-28-oic acid
| Internal ID | 54d9ea82-f7c8-41b2-96a3-c99086cf7c7c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 10-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C |
| SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C |
| InChI | InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-36(58)38(66-40-35(57)33(55)31(53)25(20-50)62-40)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60) |
| InChI Key | TYICKMXQSIBGGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H78O18 |
| Molecular Weight | 943.10 g/mol |
| Exact Mass | 942.51881563 g/mol |
| Topological Polar Surface Area (TPSA) | 295.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of 3alpha-[[4-O-beta-D-Glucopyranosyl-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl]oxy]olean-12-en-28-oic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ed42cc70-8753-11ee-9f4c-3fa39884fc7d.jpg "2D Structure of 3alpha-[[4-O-beta-D-Glucopyranosyl-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl]oxy]olean-12-en-28-oic 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 | 96.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.11% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.91% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.82% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.26% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.50% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.37% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.64% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.14% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.54% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.21% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.45% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.23% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.15% | 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.
| Phytolacca dodecandra |
| PubChem | 4483633 |
| LOTUS | LTS0192495 |
| wikiData | Q105267340 |