[(2R)-1-[(1R,2S)-2-[(S)-acetyloxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | 40580ab7-1fc3-4821-b4b1-efceecc24187 |
Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
IUPAC Name | [(2R)-1-[(1R,2S)-2-[(S)-acetyloxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | CC(C(=O)C1CC1C(C2CC=CC(=O)O2)OC(=O)C)OC(=O)C=CC3=CC=C(C=C3)O |
SMILES (Isomeric) | C[C@H](C(=O)[C@@H]1C[C@@H]1[C@@H]([C@H]2CC=CC(=O)O2)OC(=O)C)OC(=O)/C=C\C3=CC=C(C=C3)O |
InChI | InChI=1S/C23H24O8/c1-13(29-21(27)11-8-15-6-9-16(25)10-7-15)22(28)17-12-18(17)23(30-14(2)24)19-4-3-5-20(26)31-19/h3,5-11,13,17-19,23,25H,4,12H2,1-2H3/b11-8-/t13-,17-,18+,19-,23+/m1/s1 |
InChI Key | HEYOPWSFHOXZQH-NCKYVERFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C23H24O8 |
Molecular Weight | 428.40 g/mol |
Exact Mass | 428.14711772 g/mol |
Topological Polar Surface Area (TPSA) | 116.00 Ų |
XlogP | 2.80 |
There are no found synonyms. |
![2D Structure of [(2R)-1-[(1R,2S)-2-[(S)-acetyloxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate 2D Structure of [(2R)-1-[(1R,2S)-2-[(S)-acetyloxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f4387550-85d4-11ee-bf16-e7fa3963c472.jpg)
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 | 96.78% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.86% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.72% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.29% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 89.91% | 98.95% |
CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.59% | 83.10% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.27% | 97.09% |
CHEMBL268 | P43235 | Cathepsin K | 89.22% | 96.85% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.89% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.79% | 85.14% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.11% | 89.67% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.98% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.82% | 99.17% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.65% | 93.10% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.99% | 93.56% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.46% | 91.19% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.10% | 99.23% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.26% | 96.00% |
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 | 162912837 |
LOTUS | LTS0129023 |
wikiData | Q105027142 |