5-Hydroxymethyl-Chonduritol
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Identification
- Generic Name
- 5-Hydroxymethyl-Chonduritol
- DrugBank Accession Number
- DB03092
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 176.1672
Monoisotopic: 176.068473494 - Chemical Formula
- C7H12O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlpha-amylase 2B Not Available Humans UAlpha-amylase 1 Not Available Humans UPancreatic alpha-amylase 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 cyclitols and derivatives. These are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Alcohols and polyols
- Direct Parent
- Cyclitols and derivatives
- Alternative Parents
- Secondary alcohols / Polyols / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Aliphatic homomonocyclic compound / Cyclitol or derivatives / Hydrocarbon derivative / Polyol / Primary alcohol / Secondary alcohol
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- J5344DZ89S
- CAS number
- Not Available
- InChI Key
- PJPGMULJEYSZBS-VZFHVOOUSA-N
- InChI
- InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5+,6-,7-/m0/s1
- IUPAC Name
- (1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
- SMILES
- [H][C@]1(O)C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288564
- PubChem Substance
- 46505091
- ChemSpider
- 4450703
- ChEMBL
- CHEMBL1233349
- PDBe Ligand
- HMC
- PDB Entries
- 1cpu / 1mfu / 1mfv / 1nm9 / 1pig / 1z32 / 3blk / 3blp / 3dhp / 5csu
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 412.0 mg/mL ALOGPS logP -2.3 ALOGPS logP -3 Chemaxon logS 0.37 ALOGPS pKa (Strongest Acidic) 12.65 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 101.15 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 40.23 m3·mol-1 Chemaxon Polarizability 16.56 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 + 0.8952 Blood Brain Barrier - 0.7057 Caco-2 permeable - 0.7085 P-glycoprotein substrate Non-substrate 0.6073 P-glycoprotein inhibitor I Non-inhibitor 0.9233 P-glycoprotein inhibitor II Non-inhibitor 0.9663 Renal organic cation transporter Non-inhibitor 0.8562 CYP450 2C9 substrate Non-substrate 0.8652 CYP450 2D6 substrate Non-substrate 0.8862 CYP450 3A4 substrate Non-substrate 0.6291 CYP450 1A2 substrate Non-inhibitor 0.7281 CYP450 2C9 inhibitor Non-inhibitor 0.8248 CYP450 2D6 inhibitor Non-inhibitor 0.9029 CYP450 2C19 inhibitor Non-inhibitor 0.9233 CYP450 3A4 inhibitor Non-inhibitor 0.9035 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7841 Ames test Non AMES toxic 0.6717 Carcinogenicity Non-carcinogens 0.9207 Biodegradation Ready biodegradable 0.8856 Rat acute toxicity 1.5818 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.926 hERG inhibition (predictor II) Non-inhibitor 0.934
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052s-7900000000-40cbc9ac86f2d4db53bf Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-1900000000-d3e4e18d13d7ae8603be Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-0900000000-c12080116bcabff97dd7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-4900000000-43fb278228efef68af01 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4s-5900000000-f6bab002f2bf214e1d9a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9100000000-201e68bc5943b508672e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02t9-9300000000-000622ea9d213c2c1194 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]- 138.6741443 predictedDarkChem Lite v0.1.0 [M-H]- 138.2921443 predictedDarkChem Lite v0.1.0 [M-H]- 138.71681 predictedDeepCCS 1.0 (2019) [M+H]+ 139.2858443 predictedDarkChem Lite v0.1.0 [M+H]+ 138.8250443 predictedDarkChem Lite v0.1.0 [M+H]+ 141.07481 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.0220443 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.7931443 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.80934 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAlpha-amylase 2B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Alpha-amylase activity
- Gene Name
- AMY2B
- Uniprot ID
- P19961
- Uniprot Name
- Alpha-amylase 2B
- Molecular Weight
- 57709.49 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]
2. DetailsAlpha-amylase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Not Available
- Gene Name
- AMY1A
- Uniprot ID
- P04745
- Uniprot Name
- Alpha-amylase 1
- Molecular Weight
- 57767.49 Da
References
3. DetailsPancreatic alpha-amylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Chloride ion binding
- Specific Function
- Not Available
- Gene Name
- AMY2A
- Uniprot ID
- P04746
- Uniprot Name
- Pancreatic alpha-amylase
- Molecular Weight
- 57706.51 Da
Enzymes
1. DetailsPancreatic alpha-amylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Ligand
- General Function
- Chloride ion binding
- Specific Function
- Not Available
- Gene Name
- AMY2A
- Uniprot ID
- P04746
- Uniprot Name
- Pancreatic alpha-amylase
- Molecular Weight
- 57706.51 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 16:52