5-Hydroxymethyl-Chonduritol

Identification

Name
5-Hydroxymethyl-Chonduritol
Accession Number
DB03092  (EXPT01756)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 176.1672
Monoisotopic: 176.068473494
Chemical Formula
C7H12O5
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAlpha-amylase 2BNot AvailableHuman
UAlpha-amylase 1Not AvailableHuman
UPancreatic alpha-amylaseNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5288564
PubChem Substance
46505091
ChemSpider
4450703
ChEMBL
CHEMBL1233349
HET
HMC
PDB Entries
1cpu / 1mfu / 1mfv / 1nm9 / 1pig / 1z32 / 3blk / 3blp / 3dhp / 5csu

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility412.0 mg/mLALOGPS
logP-2.3ALOGPS
logP-3ChemAxon
logS0.37ALOGPS
pKa (Strongest Acidic)12.65ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area101.15 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.23 m3·mol-1ChemAxon
Polarizability16.56 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8952
Blood Brain Barrier-0.7057
Caco-2 permeable-0.7085
P-glycoprotein substrateNon-substrate0.6073
P-glycoprotein inhibitor INon-inhibitor0.9233
P-glycoprotein inhibitor IINon-inhibitor0.9663
Renal organic cation transporterNon-inhibitor0.8562
CYP450 2C9 substrateNon-substrate0.8652
CYP450 2D6 substrateNon-substrate0.8862
CYP450 3A4 substrateNon-substrate0.6291
CYP450 1A2 substrateNon-inhibitor0.7281
CYP450 2C9 inhibitorNon-inhibitor0.8248
CYP450 2D6 inhibitorNon-inhibitor0.9029
CYP450 2C19 inhibitorNon-inhibitor0.9233
CYP450 3A4 inhibitorNon-inhibitor0.9035
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7841
Ames testNon AMES toxic0.6717
CarcinogenicityNon-carcinogens0.9207
BiodegradationReady biodegradable0.8856
Rat acute toxicity1.5818 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.926
hERG inhibition (predictor II)Non-inhibitor0.934
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Cyclitol or derivatives / Secondary alcohol / Polyol / Hydrocarbon derivative / Primary alcohol / Aliphatic homomonocyclic compound
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]
Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
Kind
Protein
Organism
Human
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

Kind
Protein
Organism
Human
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

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:08