Human blood group H type 1 trisaccharide
Identification
- Name
- Human blood group H type 1 trisaccharide
- Accession Number
- DB04679
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Human blood group H type 1 trisaccharide (DB04679)
- Weight
- Average: 529.4896
Monoisotopic: 529.200669455 - Chemical Formula
- C20H35NO15
- Synonyms
- alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc
- globo-H
- H type I
- H type I epitope
- H type I trisaccharide
- α-L-Fuc-(1→2)-β-D-Gal-(1→3)-β-D-GlcNAc
- αLFuc(1-2)βDGal(1-3)βDGlcNAc
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- 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
Learn about our commercial Adverse Effects data.
Learn More- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Acylaminosugars
- Alternative Parents
- Oligosaccharides / N-acyl-alpha-hexosamines / O-glycosyl compounds / Oxanes / Acetamides / Secondary carboxylic acid amides / Secondary alcohols / Hemiacetals / Acetals / Polyols show 7 more
- Substituents
- Acetal / Acetamide / Acylaminosugar / Alcohol / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Glycosyl compound / Hemiacetal show 15 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GlcpNAc (CHEBI:59296)
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MGSDFCKWGHNUSM-QVPNGJTFSA-N
- InChI
- InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1
- IUPAC Name
- N-[(2R,3R,4R,5S,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
- SMILES
- C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326971
- PubChem Substance
- 46507840
- ChemSpider
- 4484247
- ChEBI
- 59296
- ZINC
- ZINC000024718076
- PDB Entries
- 1zi5 / 1zj2
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 184.0 mg/mL ALOGPS logP -2.3 ALOGPS logP -5.7 ChemAxon logS -0.46 ALOGPS pKa (Strongest Acidic) 11.44 ChemAxon pKa (Strongest Basic) -3.6 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 15 ChemAxon Hydrogen Donor Count 10 ChemAxon Polar Surface Area 257.32 Å2 ChemAxon Rotatable Bond Count 7 ChemAxon Refractivity 110.31 m3·mol-1 ChemAxon Polarizability 50.49 Å3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon Rule of Five No ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule Yes ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9597 Blood Brain Barrier - 0.9208 Caco-2 permeable - 0.7564 P-glycoprotein substrate Non-substrate 0.6171 P-glycoprotein inhibitor I Non-inhibitor 0.7321 P-glycoprotein inhibitor II Non-inhibitor 0.945 Renal organic cation transporter Non-inhibitor 0.9192 CYP450 2C9 substrate Non-substrate 0.7035 CYP450 2D6 substrate Non-substrate 0.8336 CYP450 3A4 substrate Non-substrate 0.5323 CYP450 1A2 substrate Non-inhibitor 0.9267 CYP450 2C9 inhibitor Non-inhibitor 0.9048 CYP450 2D6 inhibitor Non-inhibitor 0.9284 CYP450 2C19 inhibitor Non-inhibitor 0.8951 CYP450 3A4 inhibitor Non-inhibitor 0.9735 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8303 Ames test Non AMES toxic 0.719 Carcinogenicity Non-carcinogens 0.9578 Biodegradation Not ready biodegradable 0.8245 Rat acute toxicity 1.8026 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9888 hERG inhibition (predictor II) Non-inhibitor 0.8483
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
- 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
Drug created on September 11, 2007 11:49 / Updated on June 12, 2020 10:52