ELLAGIC ACID

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Synonyms
Status
Molecule Category Free-form
UNII 19YRN3ZS9P
EPA CompTox DTXSID2020557

Structure

InChI Key AFSDNFLWKVMVRB-UHFFFAOYSA-N
Smiles O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChI
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H6O8
Molecular Weight 302.19
AlogP 1.31
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Polar Surface Area 141.34
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 40-500 - - -6.13-4.4
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKA family
- 600 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase NuaK subfamily
- 510 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CK2 family
- 40-40 - 20 95-95
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 690 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase InsR family
- 250-340 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- 580 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 300-800 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
- 260 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 790 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- - - - 40-85
Enzyme Kinase Protein kinase regulatory subunit
- 40-40 - - 95-95
Enzyme Oxidoreductase
- 199.53-200 - - -
Enzyme Transferase
- 62-510 371 - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Carboxylic acid receptor Kynurenic acid receptor
110 100 - - -
Other nuclear protein
- - - - 40-85
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 65.47-75.25
Unclassified protein
- 600 - - 94
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 65.47-75.25
Electrophorus electricus
- - - -
Equus caballus
- - - - 4.4
Homo sapiens
110 40-800 371 20 27.1-95
Mus musculus
- 40-500 - - -
Plasmodium falciparum
- 105-819 - - -
Plasmodium falciparum FcB1/Columbia
- 300 - - -
Plasmodium falciparum K1
- 970 - - -
Plasmodium vinckei petteri
- - - - 100-100
Rattus norvegicus
- 40-199.53 - 20-20 -
Severe acute respiratory syndrome-related coronavirus - 19 - - -
Sus scrofa
- 210 - - -
unidentified
- 600 - - -

Cross References

Resources Reference
ChEBI 4775
ChEMBL CHEMBL6246
DrugBank DB08846
FDA SRS 19YRN3ZS9P
Human Metabolome Database HMDB0002899
KEGG C10788
PDB REF
PubChem 5281855
SureChEMBL SCHEMBL20429
ZINC ZINC000003872446
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