NAV

H TYPE II TRISACCHARIDE

Identification

Generic Name
H TYPE II TRISACCHARIDE
DrugBank Accession Number
DB04678
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 529.4896
Monoisotopic: 529.200669455
Chemical Formula
C20H35NO15
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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 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->4)-D-GlcpNAc (CHEBI:42088)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PHTAQVMXYWFMHF-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)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/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)-5-{[(2S,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}-2,4-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](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O

References

General References
Not Available
PubChem Compound
5288910
PubChem Substance
46508022
ChemSpider
4450970
ChEBI
42088
ChEMBL
CHEMBL1232343
ZINC
ZINC000024718035
PDB Entries
1zi4 / 1zj3 / 3e6j / 5ufc

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 Solubility186.0 mg/mLALOGPS
logP-2.3ALOGPS
logP-5.7Chemaxon
logS-0.45ALOGPS
pKa (Strongest Acidic)11.44Chemaxon
pKa (Strongest Basic)-3.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count15Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area257.32 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity110.31 m3·mol-1Chemaxon
Polarizability50.1 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8891
Blood Brain Barrier-0.9566
Caco-2 permeable-0.7846
P-glycoprotein substrateNon-substrate0.6227
P-glycoprotein inhibitor INon-inhibitor0.7002
P-glycoprotein inhibitor IINon-inhibitor0.8844
Renal organic cation transporterNon-inhibitor0.9291
CYP450 2C9 substrateNon-substrate0.7497
CYP450 2D6 substrateNon-substrate0.8514
CYP450 3A4 substrateNon-substrate0.5069
CYP450 1A2 substrateNon-inhibitor0.9437
CYP450 2C9 inhibitorNon-inhibitor0.9216
CYP450 2D6 inhibitorNon-inhibitor0.9354
CYP450 2C19 inhibitorNon-inhibitor0.9181
CYP450 3A4 inhibitorNon-inhibitor0.96
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7874
Ames testNon AMES toxic0.7937
CarcinogenicityNon-carcinogens0.9576
BiodegradationNot ready biodegradable0.7523
Rat acute toxicity1.7263 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9914
hERG inhibition (predictor II)Non-inhibitor0.8361
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/MSsplash10-01q9-0013190000-cd770c38b0674eb54fef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000930000-5fd7f0e35856e9cabf46
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-0875190000-2fb0b37a040ee7648fe2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fc1-1402920000-fd4f1fc2fbe88e6efd25
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-3922110000-5673fb92d1d2b8b1f44b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05q9-6642910000-b2448f0c9023e3e46855
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-213.28407
predicted
DeepCCS 1.0 (2019)
[M+H]+215.17947
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.20422
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Histo-blood group ABO system transferase
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