(E)-3-[4-hydroxy-3-methoxy-5-[(3S,4R)-6-methoxy-4-sulfooxy-3,4-dihydro-2H-chromen-3-yl]phenyl]prop-2-enoic acid
| Internal ID | f59b9557-b686-40e8-b026-b3b22d1ed114 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 6-O-methylated isoflavonoids |
| IUPAC Name | (E)-3-[4-hydroxy-3-methoxy-5-[(3S,4R)-6-methoxy-4-sulfooxy-3,4-dihydro-2H-chromen-3-yl]phenyl]prop-2-enoic acid |
| SMILES (Canonical) | COC1=CC2=C(C=C1)OCC(C2OS(=O)(=O)O)C3=C(C(=CC(=C3)C=CC(=O)O)OC)O |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)OC[C@@H]([C@H]2OS(=O)(=O)O)C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O |
| InChI | InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/b6-3+/t15-,20+/m1/s1 |
| InChI Key | XKGLTSPFQHSIDD-POVIPYLNSA-N |
| Popularity | 0 references 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 |
| There are no found synonyms. |
![2D Structure of (E)-3-[4-hydroxy-3-methoxy-5-[(3S,4R)-6-methoxy-4-sulfooxy-3,4-dihydro-2H-chromen-3-yl]phenyl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/eae00910-812b-11ee-baca-2d45ad87fbb7.jpg "2D Structure of (E)-3-[4-hydroxy-3-methoxy-5-[(3S,4R)-6-methoxy-4-sulfooxy-3,4-dihydro-2H-chromen-3-yl]phenyl]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 | 98.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.50% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.23% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.17% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.11% | 85.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.30% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.96% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.62% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.60% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.28% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.60% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.48% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.20% | 98.95% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 84.58% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.54% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.13% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.90% | 89.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.70% | 91.71% |
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.
| Solanum torvum |
| PubChem | 639651 |
| LOTUS | LTS0067797 |
| wikiData | Q105329466 |