[(1S,2S,3S,4S,5R)-2,4,5-trihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate
Internal ID | ff940a0c-1273-4b6f-86ec-37e975e0bae3 |
Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters |
IUPAC Name | [(1S,2S,3S,4S,5R)-2,4,5-trihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C(C(C(C(C1OC(=O)C2=CC(=C(C(=C2)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O |
SMILES (Isomeric) | C1[C@H]([C@@H]([C@@H]([C@H]([C@H]1OC(=O)C2=CC(=C(C(=C2)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O |
InChI | InChI=1S/C20H20O13/c21-8-1-6(2-9(22)14(8)26)19(30)32-13-5-12(25)16(28)18(17(13)29)33-20(31)7-3-10(23)15(27)11(24)4-7/h1-4,12-13,16-18,21-29H,5H2/t12-,13+,16+,17+,18+/m1/s1 |
InChI Key | LOEFNSGTUMMKKF-FGPFUNDFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H20O13 |
Molecular Weight | 468.40 g/mol |
Exact Mass | 468.09039069 g/mol |
Topological Polar Surface Area (TPSA) | 235.00 Ų |
XlogP | -0.40 |
There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4S,5R)-2,4,5-trihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate 2D Structure of [(1S,2S,3S,4S,5R)-2,4,5-trihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/076ece90-858a-11ee-be86-ff9eae132eb0.jpg)
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 | 98.83% | 91.11% |
CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 94.70% | 97.53% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 94.62% | 91.49% |
CHEMBL3194 | P02766 | Transthyretin | 89.18% | 90.71% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.27% | 97.21% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.85% | 96.09% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.99% | 83.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.94% | 97.09% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.56% | 95.64% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.57% | 91.19% |
CHEMBL4208 | P20618 | Proteasome component C5 | 84.44% | 90.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.28% | 92.94% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.01% | 96.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.00% | 99.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.90% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.47% | 89.00% |
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.
Quercus acuta |
PubChem | 162920569 |
LOTUS | LTS0160424 |
wikiData | Q105154661 |