Human blood group H type 1 trisaccharide

Identification

Generic Name
Human blood group H type 1 trisaccharide
DrugBank Accession Number
DB04679
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
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

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
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)
Affected organisms
Not Available

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
PubChem Compound
5326971
PubChem Substance
46507840
ChemSpider
4484247
ChEBI
59296
ZINC
ZINC000024718076
PDB Entries
1zi5 / 1zj2

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 Solubility184.0 mg/mLALOGPS
logP-2.3ALOGPS
logP-5.7Chemaxon
logS-0.46ALOGPS
pKa (Strongest Acidic)11.44Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count15Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area257.32 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity110.31 m3·mol-1Chemaxon
Polarizability50.49 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9597
Blood Brain Barrier-0.9208
Caco-2 permeable-0.7564
P-glycoprotein substrateNon-substrate0.6171
P-glycoprotein inhibitor INon-inhibitor0.7321
P-glycoprotein inhibitor IINon-inhibitor0.945
Renal organic cation transporterNon-inhibitor0.9192
CYP450 2C9 substrateNon-substrate0.7035
CYP450 2D6 substrateNon-substrate0.8336
CYP450 3A4 substrateNon-substrate0.5323
CYP450 1A2 substrateNon-inhibitor0.9267
CYP450 2C9 inhibitorNon-inhibitor0.9048
CYP450 2D6 inhibitorNon-inhibitor0.9284
CYP450 2C19 inhibitorNon-inhibitor0.8951
CYP450 3A4 inhibitorNon-inhibitor0.9735
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8303
Ames testNon AMES toxic0.719
CarcinogenicityNon-carcinogens0.9578
BiodegradationNot ready biodegradable0.8245
Rat acute toxicity1.8026 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9888
hERG inhibition (predictor II)Non-inhibitor0.8483
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 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

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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 at September 11, 2007 17:49 / Updated at June 12, 2020 16:52