[(1S)-1-[(2S,5R)-5-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]oxolan-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
| Internal ID | b0513f50-ff7f-4d23-88a8-27481c315226 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters |
| IUPAC Name | [(1S)-1-[(2S,5R)-5-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]oxolan-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC(C1CCC(O1)C(C2CC=CC(=O)O2)O)OC(=O)C=CC3=CC=C(C=C3)OC |
| SMILES (Isomeric) | C[C@@H]([C@@H]1CC[C@@H](O1)[C@@H]([C@H]2CC=CC(=O)O2)O)OC(=O)/C=C/C3=CC=C(C=C3)OC |
| InChI | InChI=1S/C22H26O7/c1-14(27-21(24)13-8-15-6-9-16(26-2)10-7-15)17-11-12-19(28-17)22(25)18-4-3-5-20(23)29-18/h3,5-10,13-14,17-19,22,25H,4,11-12H2,1-2H3/b13-8+/t14-,17-,18+,19+,22+/m0/s1 |
| InChI Key | PRXVDDVCKQCKQP-PPCLKGCXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [(1S)-1-[(2S,5R)-5-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]oxolan-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/c33557c0-8361-11ee-a0ce-89ed5f3a8bc4.jpg "2D Structure of [(1S)-1-[(2S,5R)-5-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]oxolan-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.77% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.07% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.75% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.88% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.35% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.92% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.63% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.81% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.15% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.82% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.71% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.67% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.06% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.11% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.02% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.61% | 92.62% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.39% | 92.12% |
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.
| Hyptis brevipes |
| PubChem | 137643066 |
| LOTUS | LTS0055623 |
| wikiData | Q103815880 |