methyl (1R,3S,4S,5S)-3-[(E)-3-(3,4-diacetylphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
| Internal ID | 8d1d099a-f30b-4899-8056-b17ed883f597 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | methyl (1R,3S,4S,5S)-3-[(E)-3-(3,4-diacetylphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate |
| SMILES (Canonical) | CC(=O)C1=C(C=C(C=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)OC)O)C(=O)C |
| SMILES (Isomeric) | CC(=O)C1=C(C=C(C=C1)/C=C/C(=O)O[C@H]2C[C@](C[C@@H]([C@@H]2O)O)(C(=O)OC)O)C(=O)C |
| InChI | InChI=1S/C21H24O9/c1-11(22)14-6-4-13(8-15(14)12(2)23)5-7-18(25)30-17-10-21(28,20(27)29-3)9-16(24)19(17)26/h4-8,16-17,19,24,26,28H,9-10H2,1-3H3/b7-5+/t16-,17-,19-,21+/m0/s1 |
| InChI Key | YVEPWSQLAFZXEG-JBTCCLEGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O9 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of methyl (1R,3S,4S,5S)-3-[(E)-3-(3,4-diacetylphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b1541320-87b2-11ee-8413-eb0a9791d52a.jpg "2D Structure of methyl (1R,3S,4S,5S)-3-[(E)-3-(3,4-diacetylphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate")
| 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 | 99.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.59% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.19% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.76% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.65% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.43% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.53% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.86% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.62% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.53% | 98.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.03% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.03% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.56% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.53% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.44% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.96% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.22% | 97.14% |
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.
| Helianthus annuus |
| PubChem | 163185984 |
| LOTUS | LTS0086647 |
| wikiData | Q105365269 |