6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-S-[(1Z)-5-(methanesulfinyl)-N-sulfopent-4-enimidoyl]-1-thio-beta-D-glucopyranose
| Internal ID | 13ebb84a-432a-433e-a075-5686a600c37f |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | (Z)-[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]sulfanylpent-4-enylidene]sulfamic acid |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)SC(=NS(=O)(=O)O)CCC=CS(=O)C)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)S/C(=N\S(=O)(=O)O)/CCC=CS(=O)C)O)O)O |
| InChI | InChI=1S/C23H31NO13S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)38-17(24-40(31,32)33)6-4-5-9-39(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/b8-7+,9-5?,24-17-/t16-,20-,21+,22-,23+,39?/m1/s1 |
| InChI Key | ZNEJWXHAVJTYSO-RUSIJVCESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H31NO13S3 |
| Molecular Weight | 625.70 g/mol |
| Exact Mass | 625.09575356 g/mol |
| Topological Polar Surface Area (TPSA) | 272.00 Ų |
| XlogP | -0.60 |
| CHEBI:136943 |
| 6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-S-[(1Z)-5-(methanesulfinyl)-N-sulfopent-4-enimidoyl]-1-thio-beta-D-glucopyranose |
| 76653-80-0 |
![2D Structure of 6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-S-[(1Z)-5-(methanesulfinyl)-N-sulfopent-4-enimidoyl]-1-thio-beta-D-glucopyranose](https://plantaedb.com/storage/docs/compounds/2023/11/f9abd2a0-862c-11ee-a664-85ef02cc79fd.jpg "2D Structure of 6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-S-[(1Z)-5-(methanesulfinyl)-N-sulfopent-4-enimidoyl]-1-thio-beta-D-glucopyranose")
| 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 | 98.77% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 98.77% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.85% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.13% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.58% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.04% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.89% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.33% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.32% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.76% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.32% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.93% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.43% | 97.21% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.32% | 86.92% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.64% | 89.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.66% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.19% | 91.19% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.64% | 93.10% |
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 | 134160261 |
| LOTUS | LTS0085143 |
| wikiData | Q105380005 |