Glycosmisic acid sulfate
| Internal ID | 7b2117b1-7533-474f-a036-0a026ffeafe4 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (E)-3-[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-(sulfooxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid |
| SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)C=CC(=O)O |
| SMILES (Isomeric) | COC1=CC(=CC2=C1OC(C2COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O |
| InChI | InChI=1S/C20H20O10S/c1-27-16-9-12(4-5-15(16)21)19-14(10-29-31(24,25)26)13-7-11(3-6-18(22)23)8-17(28-2)20(13)30-19/h3-9,14,19,21H,10H2,1-2H3,(H,22,23)(H,24,25,26)/b6-3+ |
| InChI Key | DDGLFRJITJFPDK-ZZXKWVIFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20O10S |
| Molecular Weight | 452.40 g/mol |
| Exact Mass | 452.07771800 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 1.70 |
| CHEBI:91212 |
| Q27163131 |
| (2E)-3-{2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-[(sulfooxy)methyl]-2,3-dihydro-1-benzofuran-5-yl}prop-2-enoic 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 | 97.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.26% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.06% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.38% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.34% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.83% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.36% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 85.96% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.27% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.52% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.31% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.26% | 89.62% |
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.
| Arabidopsis thaliana |
| PubChem | 121232656 |
| LOTUS | LTS0161119 |
| wikiData | Q27163131 |