NAV

octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside

Identification

Generic Name
octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside
DrugBank Accession Number
DB07341
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 421.5256
Monoisotopic: 421.267567229
Chemical Formula
C20H39NO8
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Aminoglycosides
Alternative Parents
Fatty acyl glycosides of mono- and disaccharides / Alkyl glycosides / O-glycosyl compounds / Disaccharides / Oxanes / Secondary alcohols / 1,2-aminoalcohols / Oxacyclic compounds / Acetals / Primary alcohols
show 3 more
Substituents
1,2-aminoalcohol / Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alkyl glycoside / Amine / Aminoglycoside core / Disaccharide / Fatty acyl / Fatty acyl glycoside
show 14 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
GHTLMVRROQXELT-HTYYFBMYSA-N
InChI
InChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1
IUPAC Name
(2S,3S,4S,6S)-6-{[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-2-methyloxane-3,4-diol
SMILES
[H][C@]1(O)C[C@]([H])(O[C@]2([H])[C@@]([H])(N)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]2([H])OCCCCCCCC)O[C@@]([H])(C)[C@@]1([H])O

References

General References
Not Available
PubChem Compound
46937064
PubChem Substance
99443812
ChemSpider
25057909
ZINC
ZINC000053683001
PDBe Ligand
AD7
PDB Entries
2rj4 / 2rj9

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 Solubility4.43 mg/mLALOGPS
logP0.26ALOGPS
logP0.88Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)12.96Chemaxon
pKa (Strongest Basic)8.7Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area143.86 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity103.97 m3·mol-1Chemaxon
Polarizability46.84 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7276
Blood Brain Barrier-0.9478
Caco-2 permeable-0.7168
P-glycoprotein substrateSubstrate0.6626
P-glycoprotein inhibitor INon-inhibitor0.6443
P-glycoprotein inhibitor IINon-inhibitor0.844
Renal organic cation transporterNon-inhibitor0.8955
CYP450 2C9 substrateNon-substrate0.8463
CYP450 2D6 substrateNon-substrate0.7844
CYP450 3A4 substrateNon-substrate0.566
CYP450 1A2 substrateNon-inhibitor0.8902
CYP450 2C9 inhibitorNon-inhibitor0.9269
CYP450 2D6 inhibitorNon-inhibitor0.8911
CYP450 2C19 inhibitorNon-inhibitor0.8695
CYP450 3A4 inhibitorNon-inhibitor0.898
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9323
Ames testNon AMES toxic0.8874
CarcinogenicityNon-carcinogens0.9615
BiodegradationNot ready biodegradable0.9342
Rat acute toxicity2.1862 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9369
hERG inhibition (predictor II)Non-inhibitor0.5825
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/MSsplash10-00di-0000900000-96733d7902b104009664
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-1589800000-be4ae57b47371fd986ef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-4863900000-34b5cc52b3298e7969b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01xx-2954300000-f4e529e76c3c79768b01
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00du-9725100000-c66ed7e04c09c8426559
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0umi-2965000000-184861fac7b6931b9bd7
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-202.04103
predicted
DeepCCS 1.0 (2019)
[M+H]+203.8853
predicted
DeepCCS 1.0 (2019)
[M+Na]+210.09378
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
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. [Article]

Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52