GALACTOSE GREASE

Identification

Name
GALACTOSE GREASE
Accession Number
DB04680
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 350.4046
Monoisotopic: 350.194067936
Chemical Formula
C16H30O8
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHisto-blood group ABO system transferaseNot AvailableHumans
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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 fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acyl glycosides
Direct Parent
Fatty acyl glycosides of mono- and disaccharides
Alternative Parents
Alkyl glycosides / Hexoses / O-glycosyl compounds / Fatty acid methyl esters / Sugar acids and derivatives / Oxanes / Methyl esters / Secondary alcohols / Polyols / Oxacyclic compounds
show 6 more
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alkyl glycoside / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Fatty acid ester / Fatty acid methyl ester / Fatty acyl glycoside of mono- or disaccharide
show 17 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZJZBQHWSENWEMY-DZQJYWQESA-N
InChI
InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16-/m1/s1
IUPAC Name
methyl 9-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonanoate
SMILES
[H][C@]1(O)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCCCCC(=O)OC)[C@]1([H])O

References

General References
Not Available
PubChem Compound
5326972
PubChem Substance
46506565
ChemSpider
4484248
ZINC
ZINC000012504461
PDBe Ligand
DR4
PDB Entries
1zjo / 1zjp

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility6.89 mg/mLALOGPS
logP0.46ALOGPS
logP0.083ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.68 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity83.99 m3·mol-1ChemAxon
Polarizability38.42 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8777
Blood Brain Barrier-0.7055
Caco-2 permeable-0.7571
P-glycoprotein substrateSubstrate0.6592
P-glycoprotein inhibitor INon-inhibitor0.8448
P-glycoprotein inhibitor IINon-inhibitor0.679
Renal organic cation transporterNon-inhibitor0.7609
CYP450 2C9 substrateNon-substrate0.8202
CYP450 2D6 substrateNon-substrate0.8423
CYP450 3A4 substrateNon-substrate0.533
CYP450 1A2 substrateNon-inhibitor0.9095
CYP450 2C9 inhibitorNon-inhibitor0.9113
CYP450 2D6 inhibitorNon-inhibitor0.9357
CYP450 2C19 inhibitorNon-inhibitor0.8773
CYP450 3A4 inhibitorNon-inhibitor0.9652
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9726
Ames testNon AMES toxic0.7918
CarcinogenicityNon-carcinogens0.9715
BiodegradationReady biodegradable0.7796
Rat acute toxicity1.6881 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8937
hERG inhibition (predictor II)Non-inhibitor0.6505
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

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens: A, B, and H. A, B, and AB individuals express a glycosyltransferase activity...
Gene Name
ABO
Uniprot ID
P16442
Uniprot Name
Histo-blood group ABO system transferase
Molecular Weight
40933.555 Da
References
  1. 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]

Drug created on September 11, 2007 11:49 / Updated on June 12, 2020 10:52