NAV

(4-Hydroxymaltosephenyl)Glycine

Identification

Generic Name
(4-Hydroxymaltosephenyl)Glycine
DrugBank Accession Number
DB02675
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 491.4432
Monoisotopic: 491.163890019
Chemical Formula
C20H29NO13
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Phenolic glycosides
Alternative Parents
Disaccharides / O-glycosyl compounds / L-alpha-amino acids / Phenoxy compounds / Phenol ethers / Aralkylamines / Oxanes / Secondary alcohols / Amino acids / Polyols
show 10 more
Substituents
Acetal / Alcohol / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Benzenoid
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PHPOPZGUOBMSPZ-QHJSCRBTSA-N
InChI
InChI=1S/C20H29NO13/c21-11(18(29)30)7-1-3-8(4-2-7)31-20-17(15(27)13(25)10(6-23)33-20)34-19-16(28)14(26)12(24)9(5-22)32-19/h1-4,9-17,19-20,22-28H,5-6,21H2,(H,29,30)/t9-,10-,11+,12-,13-,14+,15+,16+,17+,19-,20+/m1/s1
IUPAC Name
(2S)-2-amino-2-(4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)acetic acid
SMILES
[H][C@@](N)(C(O)=O)C1=CC=C(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O)C=C1

References

General References
Not Available
PubChem Compound
17754164
PubChem Substance
46508540
ChemSpider
16744199
ZINC
ZINC000064437282
PDBe Ligand
SHP

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 Solubility31.7 mg/mLALOGPS
logP-2.5ALOGPS
logP-5.8Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.38Chemaxon
pKa (Strongest Basic)8.62Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area241.85 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity106.9 m3·mol-1Chemaxon
Polarizability46.5 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.688
Blood Brain Barrier-0.878
Caco-2 permeable-0.8432
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.8745
P-glycoprotein inhibitor IINon-inhibitor0.9057
Renal organic cation transporterNon-inhibitor0.8497
CYP450 2C9 substrateNon-substrate0.8425
CYP450 2D6 substrateNon-substrate0.8663
CYP450 3A4 substrateNon-substrate0.6844
CYP450 1A2 substrateNon-inhibitor0.8936
CYP450 2C9 inhibitorNon-inhibitor0.897
CYP450 2D6 inhibitorNon-inhibitor0.8507
CYP450 2C19 inhibitorNon-inhibitor0.8454
CYP450 3A4 inhibitorNon-inhibitor0.9477
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8207
Ames testNon AMES toxic0.7008
CarcinogenicityNon-carcinogens0.9625
BiodegradationNot ready biodegradable0.7579
Rat acute toxicity1.9855 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9729
hERG inhibition (predictor II)Non-inhibitor0.8458
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/MSsplash10-0kmi-0803900000-9b9e6237ac3cc42db35c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0302900000-8b3263a27906092bdd20
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03kd-0224900000-b14ea563b7f9836f116f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0803900000-3f07441df08559268afa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0603-5809600000-0440be42f7d6ada23120
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1902400000-bdf8226c2f68823d3dec
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]-193.54633
predicted
DeepCCS 1.0 (2019)
[M+H]+195.27007
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.34969
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45