This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Chlorogenic Acid
- DrugBank Accession Number
- DB12029
- Background
Chlorogenic Acid has been used in trials studying the treatment of Advanced Cancer and Impaired Glucose Tolerance.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Chlorogenic Acid (DB12029)
- Weight
- Average: 354.3087
Monoisotopic: 354.095082174 - Chemical Formula
- C16H18O9
- Synonyms
- Not Available
- External IDs
- NSC-407296
- NSC-70861
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Alcohols and polyols
- Direct Parent
- Quinic acids and derivatives
- Alternative Parents
- Coumaric acids and derivatives / Cinnamic acid esters / Styrenes / Catechols / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Fatty acid esters / Cyclohexanols / Alpha hydroxy acids and derivatives / Dicarboxylic acids and derivatives show 7 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Alpha,beta-unsaturated carboxylic ester / Alpha-hydroxy acid / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester show 20 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- cinnamate ester, tannin (CHEBI:16112) / Caffeate derivatives (C00852)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 318ADP12RI
- CAS number
- 202650-88-2
- InChI Key
- CWVRJTMFETXNAD-JUHZACGLSA-N
- InChI
- InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
- IUPAC Name
- (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
- SMILES
- O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0003164
- KEGG Compound
- C00852
- PubChem Compound
- 1794427
- PubChem Substance
- 347828344
- ChemSpider
- 1405788
- BindingDB
- 50327036
- 1311387
- ChEBI
- 16112
- ChEMBL
- CHEMBL284616
- ZINC
- ZINC000002138728
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data2 Completed Treatment Impaired Glucose Tolerance 1 somestatus stop reason just information to hide 2, 3 Unknown Status Treatment High Grade Glioma: Glioblastoma (GBM) 1 somestatus stop reason just information to hide 1 Completed Treatment Advanced Malignant Neoplasm 1 somestatus stop reason just information to hide 1 Completed Treatment High Grade Glioma: Glioblastoma (GBM) 1 somestatus stop reason just information to hide 1 Terminated Treatment Advanced Malignant Neoplasm 1 somestatus stop reason just information to hide
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 3.44 mg/mL ALOGPS logP 0.17 ALOGPS logP -0.27 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 3.33 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 164.75 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 83.23 m3·mol-1 Chemaxon Polarizability 33.42 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.3237122 predictedDarkChem Lite v0.1.0 [M-H]- 197.9626122 predictedDarkChem Lite v0.1.0 [M-H]- 198.0142122 predictedDarkChem Lite v0.1.0 [M-H]- 170.69588 predictedDeepCCS 1.0 (2019) [M+H]+ 198.2726122 predictedDarkChem Lite v0.1.0 [M+H]+ 185.2195824 predictedDarkChem Standard v0.1.0 [M+H]+ 197.4722122 predictedDarkChem Lite v0.1.0 [M+H]+ 173.09145 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.8238122 predictedDarkChem Lite v0.1.0 [M+Na]+ 198.6408122 predictedDarkChem Lite v0.1.0 [M+Na]+ 198.7572122 predictedDarkChem Lite v0.1.0 [M+Na]+ 179.00395 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:12 / Updated at June 12, 2020 16:53