2,3-Anhydro-quinic acid
Star0
Identification
- Generic Name
- 2,3-Anhydro-quinic acid
- DrugBank Accession Number
- DB02801
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 174.1513
Monoisotopic: 174.05282343 - Chemical Formula
- C7H10O5
- Synonyms
- Not Available
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
Target Actions Organism U3-dehydroquinate dehydratase Not Available Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) U3-dehydroquinate dehydratase Not Available Mycobacterium tuberculosis - 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 alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Hydroxy acids and derivatives
- Sub Class
- Alpha hydroxy acids and derivatives
- Direct Parent
- Alpha hydroxy acids and derivatives
- Alternative Parents
- Cyclitols and derivatives / Tertiary alcohols / Secondary alcohols / Polyols / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alcohol / Aliphatic homomonocyclic compound / Alpha-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Cyclitol or derivatives / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 227002-11-1
- InChI Key
- VTEDVYGIJPLVFF-XAHCXIQSSA-N
- InChI
- InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1
- IUPAC Name
- (1R,4R,5R)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
- SMILES
- [H][C@@]1(O)C[C@@](O)(C=C[C@@]1([H])O)C(O)=O
References
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 303.0 mg/mL ALOGPS logP -1.7 ALOGPS logP -1.6 Chemaxon logS 0.24 ALOGPS pKa (Strongest Acidic) 3.49 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 97.99 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 39.2 m3·mol-1 Chemaxon Polarizability 15.8 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8947 Blood Brain Barrier + 0.5926 Caco-2 permeable - 0.728 P-glycoprotein substrate Non-substrate 0.5833 P-glycoprotein inhibitor I Non-inhibitor 0.9355 P-glycoprotein inhibitor II Non-inhibitor 0.9964 Renal organic cation transporter Non-inhibitor 0.9509 CYP450 2C9 substrate Non-substrate 0.853 CYP450 2D6 substrate Non-substrate 0.9067 CYP450 3A4 substrate Non-substrate 0.6273 CYP450 1A2 substrate Non-inhibitor 0.9728 CYP450 2C9 inhibitor Non-inhibitor 0.9702 CYP450 2D6 inhibitor Non-inhibitor 0.9668 CYP450 2C19 inhibitor Non-inhibitor 0.9681 CYP450 3A4 inhibitor Non-inhibitor 0.9109 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9916 Ames test Non AMES toxic 0.9276 Carcinogenicity Non-carcinogens 0.9298 Biodegradation Not ready biodegradable 0.5754 Rat acute toxicity 1.6267 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9933 hERG inhibition (predictor II) Non-inhibitor 0.9694
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4l-9200000000-b129d073b19a3f28b789 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-08i9-1900000000-92a9572e6562b8b1b155 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-2acdddad8e51af38430a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-5900000000-f335a82f3735d8c6a54f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-91dfe50c8825c159998b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0aor-9200000000-451298bc0ad0f212a0ee Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-08fu-6900000000-06bf535e4ac09f0da84d 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]- 134.89879 predictedDeepCCS 1.0 (2019) [M+H]+ 137.13469 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.04721 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. Details3-dehydroquinate dehydratase
- Kind
- Protein
- Organism
- Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
- Pharmacological action
- Unknown
- General Function
- 3-dehydroquinate dehydratase activity
- Specific Function
- Catalyzes a trans-dehydration via an enolate intermediate.
- Gene Name
- aroQ
- Uniprot ID
- P15474
- Uniprot Name
- 3-dehydroquinate dehydratase
- Molecular Weight
- 16681.69 Da
References
2. Details3-dehydroquinate dehydratase
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Catalyzes a trans-dehydration via an enolate intermediate.
- Specific Function
- 3-dehydroquinate dehydratase activity
- Gene Name
- aroQ
- Uniprot ID
- P9WPX7
- Uniprot Name
- 3-dehydroquinate dehydratase
- Molecular Weight
- 15789.81 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52