2-Hydroxy-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid
Internal ID | a98bf196-8421-45b5-b7f2-a9d0df13fa7c |
Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
IUPAC Name | 2-hydroxy-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid |
SMILES (Canonical) | COC1=C(C=C(C=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC=C(C=C2)O)(C(=O)O)O)O |
SMILES (Isomeric) | COC1=C(C=C(C=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC=C(C=C2)O)(C(=O)O)O)O |
InChI | InChI=1S/C21H20O10/c1-30-16-8-4-12(10-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28) |
InChI Key | WBGMKAAMRFEBHK-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H20O10 |
Molecular Weight | 432.40 g/mol |
Exact Mass | 432.10564683 g/mol |
Topological Polar Surface Area (TPSA) | 171.00 Ų |
XlogP | 1.80 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.16% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.69% | 99.17% |
CHEMBL1255126 | O15151 | Protein Mdm4 | 95.36% | 90.20% |
CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.16% | 91.11% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.07% | 96.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.82% | 95.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.27% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.59% | 94.45% |
CHEMBL2535 | P11166 | Glucose transporter | 89.90% | 98.75% |
CHEMBL3194 | P02766 | Transthyretin | 89.34% | 90.71% |
CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.92% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.72% | 89.00% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.72% | 91.71% |
CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.59% | 92.29% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.53% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.52% | 95.89% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 80.21% | 91.49% |
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.
Actaea dahurica |
Actaea racemosa |
Actaea simplex |
PubChem | 78410759 |
LOTUS | LTS0240203 |
wikiData | Q105300724 |