Glycosmisic acid 4'-sulfate
| Internal ID | a251444e-b467-4d6d-8748-0fa35c7506c2 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (E)-3-[3-(hydroxymethyl)-7-methoxy-2-(3-methoxy-4-sulfooxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid |
| SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OS(=O)(=O)O)OC)C=CC(=O)O |
| SMILES (Isomeric) | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OS(=O)(=O)O)OC)/C=C/C(=O)O |
| InChI | InChI=1S/C20H20O10S/c1-27-16-9-12(4-5-15(16)30-31(24,25)26)19-14(10-21)13-7-11(3-6-18(22)23)8-17(28-2)20(13)29-19/h3-9,14,19,21H,10H2,1-2H3,(H,22,23)(H,24,25,26)/b6-3+ |
| InChI Key | VDMHTGWQLREBFW-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 | 1.50 |
| CHEBI:91211 |
| Q27163130 |
| (2E)-3-{3-(hydroxymethyl)-7-methoxy-2-[3-methoxy-4-(sulfooxy)phenyl]-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.07% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.79% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.57% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.90% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.15% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.63% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.33% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.85% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.88% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.11% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.82% | 97.50% |
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 | 121232655 |
| LOTUS | LTS0242197 |
| wikiData | Q27163130 |