Identification
- Generic Name
- GALACTOSE GREASE
- DrugBank Accession Number
- DB04680
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for GALACTOSE GREASE (DB04680)
- Weight
- Average: 350.4046
Monoisotopic: 350.194067936 - Chemical Formula
- C16H30O8
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHisto-blood group ABO system transferase 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 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
- Affected organisms
- 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
- External Links
- PubChem Compound
- 5326972
- PubChem Substance
- 46506565
- ChemSpider
- 4484248
- ZINC
- ZINC000012504461
- PDBe Ligand
- DR4
- PDB Entries
- 1zjo / 1zjp
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 6.89 mg/mL ALOGPS logP 0.46 ALOGPS logP 0.083 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 12.21 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 125.68 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 83.99 m3·mol-1 Chemaxon Polarizability 38.42 Å3 Chemaxon Number of Rings 1 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 - 0.8777 Blood Brain Barrier - 0.7055 Caco-2 permeable - 0.7571 P-glycoprotein substrate Substrate 0.6592 P-glycoprotein inhibitor I Non-inhibitor 0.8448 P-glycoprotein inhibitor II Non-inhibitor 0.679 Renal organic cation transporter Non-inhibitor 0.7609 CYP450 2C9 substrate Non-substrate 0.8202 CYP450 2D6 substrate Non-substrate 0.8423 CYP450 3A4 substrate Non-substrate 0.533 CYP450 1A2 substrate Non-inhibitor 0.9095 CYP450 2C9 inhibitor Non-inhibitor 0.9113 CYP450 2D6 inhibitor Non-inhibitor 0.9357 CYP450 2C19 inhibitor Non-inhibitor 0.8773 CYP450 3A4 inhibitor Non-inhibitor 0.9652 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9726 Ames test Non AMES toxic 0.7918 Carcinogenicity Non-carcinogens 0.9715 Biodegradation Ready biodegradable 0.7796 Rat acute toxicity 1.6881 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8937 hERG inhibition (predictor II) Non-inhibitor 0.6505
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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
- 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 September 11, 2007 17:49 / Updated at June 12, 2020 16:52