2,4-Dihydroxy-Trans Cinnamic Acid
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Identification
- Generic Name
- 2,4-Dihydroxy-Trans Cinnamic Acid
- DrugBank Accession Number
- DB01704
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 180.1574
Monoisotopic: 180.042258744 - Chemical Formula
- C9H8O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChymotrypsinogen B Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- Sub Class
- Hydroxycinnamic acids and derivatives
- Direct Parent
- Hydroxycinnamic acids
- Alternative Parents
- Cinnamic acids / Styrenes / Resorcinols / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Cinnamic acid / Hydrocarbon derivative / Hydroxycinnamic acid
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- U8G3LS2JEX
- CAS number
- 614-86-8
- InChI Key
- HGEFWFBFQKWVMY-DUXPYHPUSA-N
- InChI
- InChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
- IUPAC Name
- (2E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
- SMILES
- OC(=O)\C=C\C1=C(O)C=C(O)C=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0126377
- PubChem Compound
- 446611
- PubChem Substance
- 46504653
- ChemSpider
- 393925
- ChEMBL
- CHEMBL1235981
- ZINC
- ZINC000002043461
- PDBe Ligand
- SN1
- PDB Entries
- 1k2i
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.59 mg/mL ALOGPS logP 1.49 ALOGPS logP 1.53 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 3.64 Chemaxon pKa (Strongest Basic) -5.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 77.76 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 47.02 m3·mol-1 Chemaxon Polarizability 17.11 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9611 Blood Brain Barrier + 0.6692 Caco-2 permeable + 0.7742 P-glycoprotein substrate Non-substrate 0.6896 P-glycoprotein inhibitor I Non-inhibitor 0.9768 P-glycoprotein inhibitor II Non-inhibitor 0.9922 Renal organic cation transporter Non-inhibitor 0.9234 CYP450 2C9 substrate Non-substrate 0.7758 CYP450 2D6 substrate Non-substrate 0.9174 CYP450 3A4 substrate Non-substrate 0.7255 CYP450 1A2 substrate Non-inhibitor 0.847 CYP450 2C9 inhibitor Non-inhibitor 0.5357 CYP450 2D6 inhibitor Non-inhibitor 0.969 CYP450 2C19 inhibitor Non-inhibitor 0.6149 CYP450 3A4 inhibitor Non-inhibitor 0.5707 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7064 Ames test Non AMES toxic 0.9761 Carcinogenicity Non-carcinogens 0.8844 Biodegradation Ready biodegradable 0.8092 Rat acute toxicity 2.0077 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9542 hERG inhibition (predictor II) Non-inhibitor 0.9799
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-1900000000-3b82ee14dba944ef5a35 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03yr-0900000000-0aa8d0ea3a527d2daa63 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-5ed320dbb1518cf363b8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-1900000000-e9856cd93bf45a898811 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-e135bc3cd617022fb04d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014l-8900000000-7e0663676ea774025df9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-066u-9500000000-272a3316f54f0ae50a82 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 147.0646277 predictedDarkChem Lite v0.1.0 [M-H]- 146.6676277 predictedDarkChem Lite v0.1.0 [M-H]- 144.64828 predictedDeepCCS 1.0 (2019) [M+H]+ 148.6238277 predictedDarkChem Lite v0.1.0 [M+H]+ 149.4745277 predictedDarkChem Lite v0.1.0 [M+H]+ 147.04385 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.3958277 predictedDarkChem Lite v0.1.0 [M+Na]+ 147.4193277 predictedDarkChem Lite v0.1.0 [M+Na]+ 152.95638 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChymotrypsinogen B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- CTRB1
- Uniprot ID
- P17538
- Uniprot Name
- Chymotrypsinogen B
- Molecular Weight
- 27869.74 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51