NAV

1-3 Sugar Ring of Pentamannosyl 6-Phosphate

Identification

Generic Name
1-3 Sugar Ring of Pentamannosyl 6-Phosphate
DrugBank Accession Number
DB02755
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 584.417
Monoisotopic: 584.135365386
Chemical Formula
C18H33O19P
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

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
UCation-dependent mannose-6-phosphate receptorNot 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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as oligosaccharide phosphates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more phosphate groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Oligosaccharide phosphates
Alternative Parents
O-glycosyl compounds / Monoalkyl phosphates / Oxanes / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Organic oxides
show 1 more
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alkyl phosphate / Glycosyl compound / Hemiacetal / Hydrocarbon derivative / Monoalkyl phosphate / O-glycosyl compound / Oligosaccharide phosphate
show 9 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
HDQMHAJOIVYOIP-NAVBLJQLSA-N
InChI
InChI=1S/C18H33O19P/c19-1-4-8(22)14(12(26)16(28)33-4)36-18-13(27)15(9(23)5(2-20)34-18)37-17-11(25)10(24)7(21)6(35-17)3-32-38(29,30)31/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1
IUPAC Name
{[(2R,3S,4S,5S,6R)-6-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}phosphonic acid
SMILES
[H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O)[C@]2([H])O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
444727
PubChem Substance
46504702
ChemSpider
392572
ZINC
ZINC000024439790
PDBe Ligand
P3M

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 Solubility50.8 mg/mLALOGPS
logP-2.4ALOGPS
logP-6.6Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.22Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count18Chemaxon
Hydrogen Donor Count12Chemaxon
Polar Surface Area315.21 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity111.62 m3·mol-1Chemaxon
Polarizability50.38 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.991
Blood Brain Barrier+0.7811
Caco-2 permeable-0.7327
P-glycoprotein substrateNon-substrate0.5947
P-glycoprotein inhibitor INon-inhibitor0.6529
P-glycoprotein inhibitor IINon-inhibitor0.9846
Renal organic cation transporterNon-inhibitor0.8646
CYP450 2C9 substrateNon-substrate0.7887
CYP450 2D6 substrateNon-substrate0.8329
CYP450 3A4 substrateNon-substrate0.5722
CYP450 1A2 substrateNon-inhibitor0.9039
CYP450 2C9 inhibitorNon-inhibitor0.8783
CYP450 2D6 inhibitorNon-inhibitor0.9078
CYP450 2C19 inhibitorNon-inhibitor0.86
CYP450 3A4 inhibitorNon-inhibitor0.9627
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9456
Ames testNon AMES toxic0.8192
CarcinogenicityNon-carcinogens0.9121
BiodegradationNot ready biodegradable0.8738
Rat acute toxicity2.1596 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8884
hERG inhibition (predictor II)Non-inhibitor0.7827
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/MSsplash10-0002-8001090000-492d57ad1f95f3b0182d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000010000-68f1a608d539f1860b24
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000050000-04e94798cbe6b3a47689
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0541-7908250000-5908b323d5717e4f24f7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a5j-6910330000-12bf4e36c6ed12661ace
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-1ee64272182cacdfcfcf
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-193.69073
predicted
DeepCCS 1.0 (2019)
[M+H]+195.41444
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.73592
predicted
DeepCCS 1.0 (2019)

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
Details1. Cation-dependent mannose-6-phosphate receptor
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transmembrane signaling receptor activity
Specific Function
Transport of phosphorylated lysosomal enzymes from the Golgi complex and the cell surface to lysosomes. Lysosomal enzymes bearing phosphomannosyl residues bind specifically to mannose-6-phosphate r...
Gene Name
M6PR
Uniprot ID
P20645
Uniprot Name
Cation-dependent mannose-6-phosphate receptor
Molecular Weight
30993.06 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52