[(1S)-1-[(2S,5R)-5-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]oxolan-2-yl]ethyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | e7404239-07b1-4528-8320-60cac76e309c |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | [(1S)-1-[(2S,5R)-5-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]oxolan-2-yl]ethyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC(C1CCC(O1)C(C2CC=CC(=O)O2)O)OC(=O)C=CC3=CC=C(C=C3)O |
| 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)O |
| InChI | InChI=1S/C21H24O7/c1-13(26-20(24)12-7-14-5-8-15(22)9-6-14)16-10-11-18(27-16)21(25)17-3-2-4-19(23)28-17/h2,4-9,12-13,16-18,21-22,25H,3,10-11H2,1H3/b12-7-/t13-,16-,17+,18+,21+/m0/s1 |
| InChI Key | DEEHWRGXKJRSMV-SJFPRCBQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24O7 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.70 |
| 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] (Z)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f1223ac0-8593-11ee-b41c-db37fb4125f2.jpg "2D Structure of [(1S)-1-[(2S,5R)-5-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]oxolan-2-yl]ethyl] (Z)-3-(4-hydroxyphenyl)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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.50% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.71% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.22% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.62% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.27% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.23% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.22% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.56% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.09% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.04% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 85.52% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.07% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.81% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.37% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.44% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.22% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.09% | 89.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.97% | 99.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.73% | 90.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.26% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.01% | 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.
| Hyptis brevipes |
| PubChem | 137660754 |
| LOTUS | LTS0220674 |
| wikiData | Q103815879 |