Benzenepropanoic acid, alpha-[[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylene]-2,3-dihydro-3-oxo-1,4-benzodioxin-6-yl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy-, (alphaR)-
Internal ID | 7e934d98-0949-4c77-a519-bc8dae14f4f3 |
Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
IUPAC Name | (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid |
SMILES (Canonical) | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC3=C(C=C2)OC(=CC4=CC(=C(C=C4)O)O)C(=O)O3)O)O |
SMILES (Isomeric) | C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC3=C(C=C2)O/C(=C\C4=CC(=C(C=C4)O)O)/C(=O)O3)O)O |
InChI | InChI=1S/C27H20O11/c28-17-5-1-15(9-19(17)30)12-23(26(33)34)37-25(32)8-4-14-3-7-21-22(11-14)38-27(35)24(36-21)13-16-2-6-18(29)20(31)10-16/h1-11,13,23,28-31H,12H2,(H,33,34)/b8-4+,24-13-/t23-/m1/s1 |
InChI Key | QKDZPQYDQYXJCV-HTJQHIEUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H20O11 |
Molecular Weight | 520.40 g/mol |
Exact Mass | 520.10056145 g/mol |
Topological Polar Surface Area (TPSA) | 180.00 Ų |
XlogP | 4.00 |
153765-46-9 |
Benzenepropanoic acid, alpha-[[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylene]-2,3-dihydro-3-oxo-1,4-benzodioxin-6-yl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy-, (alphaR)- |
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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.59% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.37% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.17% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.70% | 95.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.29% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.21% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.95% | 99.17% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.89% | 96.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.88% | 89.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.82% | 95.50% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.59% | 99.15% |
CHEMBL3194 | P02766 | Transthyretin | 84.84% | 90.71% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.55% | 94.73% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.16% | 80.78% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.46% | 96.09% |
CHEMBL1255126 | O15151 | Protein Mdm4 | 81.09% | 90.20% |
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.
Melissa officinalis |
PubChem | 163195484 |
LOTUS | LTS0078105 |
wikiData | Q105223038 |