3,6-dihydroxy-xanthene-9-propionic acid
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Identification
- Generic Name
- 3,6-dihydroxy-xanthene-9-propionic acid
- DrugBank Accession Number
- DB01644
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 286.2794
Monoisotopic: 286.084123558 - Chemical Formula
- C16H14O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AGlutathione reductase, mitochondrial inhibitorHumans - 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 xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzopyrans
- Sub Class
- 1-benzopyrans
- Direct Parent
- Xanthenes
- Alternative Parents
- Diarylethers / 1-hydroxy-2-unsubstituted benzenoids / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Diaryl ether / Ether / Hydrocarbon derivative / Monocarboxylic acid or derivatives
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PFQGLFBMMPZYEU-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)
- IUPAC Name
- 3-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic acid
- SMILES
- OC(=O)CCC1C2=CC=C(O)C=C2OC2=C1C=CC(O)=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449159
- PubChem Substance
- 46507003
- ChemSpider
- 395767
- ZINC
- ZINC000031977026
- PDBe Ligand
- HXP
- PDB Entries
- 1xan
Clinical Trials
- Clinical Trials
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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 0.0589 mg/mL ALOGPS logP 2.58 ALOGPS logP 2.84 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 3.6 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.99 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 75.36 m3·mol-1 Chemaxon Polarizability 28.86 Å3 Chemaxon Number of Rings 3 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 + 0.8899 Blood Brain Barrier + 0.7847 Caco-2 permeable + 0.5924 P-glycoprotein substrate Substrate 0.5813 P-glycoprotein inhibitor I Non-inhibitor 0.9403 P-glycoprotein inhibitor II Non-inhibitor 0.9104 Renal organic cation transporter Non-inhibitor 0.8723 CYP450 2C9 substrate Non-substrate 0.8022 CYP450 2D6 substrate Non-substrate 0.8632 CYP450 3A4 substrate Non-substrate 0.6599 CYP450 1A2 substrate Non-inhibitor 0.6665 CYP450 2C9 inhibitor Non-inhibitor 0.8457 CYP450 2D6 inhibitor Non-inhibitor 0.8845 CYP450 2C19 inhibitor Non-inhibitor 0.7023 CYP450 3A4 inhibitor Non-inhibitor 0.8015 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9025 Ames test Non AMES toxic 0.8218 Carcinogenicity Non-carcinogens 0.9673 Biodegradation Ready biodegradable 0.5483 Rat acute toxicity 2.7610 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8926 hERG inhibition (predictor II) Non-inhibitor 0.8758
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03xu-1290000000-9ee2af0f9ec2bc55617a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0090000000-5b81a96df7bc074c8a9a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-05fr-8090000000-f8e1794d8214666f7117 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0290000000-83385bf1eb4937a6ada5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05fu-2090000000-b806acfed3e119f140ab Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0api-0390000000-e3f84651a1d57050b833 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-06r6-8690000000-7bd2d1da46f525495bef 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]- 163.15466 predictedDeepCCS 1.0 (2019) [M+H]+ 165.51266 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.60582 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlutathione reductase, mitochondrial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Maintains high levels of reduced glutathione in the cytosol
- Specific Function
- electron transfer activity
- Gene Name
- GSR
- Uniprot ID
- P00390
- Uniprot Name
- Glutathione reductase, mitochondrial
- Molecular Weight
- 56256.565 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22