3-Dehydroquinic Acid
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Identification
- Generic Name
- 3-Dehydroquinic Acid
- DrugBank Accession Number
- DB03868
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 190.1507
Monoisotopic: 190.047738052 - Chemical Formula
- C7H10O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3-dehydroquinate dehydratase Not Available Helicobacter pylori (strain ATCC 700392 / 26695) - 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 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 / Cyclic ketones / Polyols / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic homomonocyclic compound / Alpha-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Cyclic alcohol / Cyclic ketone / Cyclitol or derivatives / Hydrocarbon derivative
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- 4-oxo monocarboxylic acid, 5-hydroxy monocarboxylic acid, 4-hydroxy monocarboxylic acid, 2-hydroxy monocarboxylic acid (CHEBI:17947)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Q8HL497GUU
- CAS number
- Not Available
- InChI Key
- WVMWZWGZRAXUBK-SYTVJDICSA-N
- InChI
- InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1
- IUPAC Name
- (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
- SMILES
- O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0012710
- KEGG Compound
- C00944
- PubChem Compound
- 439351
- PubChem Substance
- 46508711
- ChemSpider
- 388474
- ChEBI
- 17947
- ZINC
- ZINC000004095505
- PDBe Ligand
- DQA
- PDB Entries
- 1j2y / 3m7w / 3nnt / 5ydb / 8idu
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 702.0 mg/mL ALOGPS logP -2 ALOGPS logP -2.1 Chemaxon logS 0.57 ALOGPS pKa (Strongest Acidic) 3.3 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 115.06 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 38.7 m3·mol-1 Chemaxon Polarizability 16.46 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 + 0.5701 Blood Brain Barrier + 0.6547 Caco-2 permeable - 0.8106 P-glycoprotein substrate Non-substrate 0.5932 P-glycoprotein inhibitor I Non-inhibitor 0.9594 P-glycoprotein inhibitor II Non-inhibitor 0.9907 Renal organic cation transporter Non-inhibitor 0.9389 CYP450 2C9 substrate Non-substrate 0.8638 CYP450 2D6 substrate Non-substrate 0.8992 CYP450 3A4 substrate Non-substrate 0.6068 CYP450 1A2 substrate Non-inhibitor 0.9833 CYP450 2C9 inhibitor Non-inhibitor 0.9748 CYP450 2D6 inhibitor Non-inhibitor 0.9598 CYP450 2C19 inhibitor Non-inhibitor 0.969 CYP450 3A4 inhibitor Non-inhibitor 0.9502 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 1.0 Ames test Non AMES toxic 0.9152 Carcinogenicity Non-carcinogens 0.9365 Biodegradation Not ready biodegradable 0.5074 Rat acute toxicity 1.9269 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9917 hERG inhibition (predictor II) Non-inhibitor 0.9602
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 137.6075567 predictedDarkChem Lite v0.1.0 [M-H]- 138.5660567 predictedDarkChem Lite v0.1.0 [M-H]- 136.12848 predictedDeepCCS 1.0 (2019) [M+H]+ 139.1222567 predictedDarkChem Lite v0.1.0 [M+H]+ 139.5123567 predictedDarkChem Lite v0.1.0 [M+H]+ 138.32256 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.6920567 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.3644567 predictedDarkChem Lite v0.1.0 [M+Na]+ 144.23509 predictedDeepCCS 1.0 (2019)
Targets
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1. Details3-dehydroquinate dehydratase
- Kind
- Protein
- Organism
- Helicobacter pylori (strain ATCC 700392 / 26695)
- Pharmacological action
- Unknown
- General Function
- 3-dehydroquinate dehydratase activity
- Specific Function
- Catalyzes a trans-dehydration via an enolate intermediate.
- Gene Name
- aroQ
- Uniprot ID
- Q48255
- Uniprot Name
- 3-dehydroquinate dehydratase
- Molecular Weight
- 18483.21 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52