NAV

(1s,3r,4r,6s)-1,3,4,6-Tetrapkisphosphate

Identification

Generic Name
(1s,3r,4r,6s)-1,3,4,6-Tetrapkisphosphate
DrugBank Accession Number
DB04300
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 500.0755
Monoisotopic: 499.928709756
Chemical Formula
C6H16O18P4
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 inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Inositol phosphates
Alternative Parents
Monoalkyl phosphates / Cyclohexanols / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic homomonocyclic compound / Alkyl phosphate / Cyclohexanol / Hydrocarbon derivative / Inositol phosphate / Monoalkyl phosphate / Organic oxide / Organic phosphoric acid derivative / Phosphoric acid ester / Secondary alcohol
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
myo-inositol tetrakisphosphate (CHEBI:16155)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZAWIXNGTTZTBKV-JMVOWJSSSA-N
InChI
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+
IUPAC Name
{[(1R,2s,3S,4S,5r,6R)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
SMILES
O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0001187
KEGG Compound
C04477
PubChem Compound
121969
PubChem Substance
46506539
ChemSpider
17216082
ChEBI
16155
ZINC
ZINC000071789370
PDBe Ligand
I4P
PDB Entries
1z2o / 8t95

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 Solubility11.5 mg/mLALOGPS
logP-0.45ALOGPS
logP-4.3Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)0.35Chemaxon
Physiological Charge-8Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count10Chemaxon
Polar Surface Area307.5 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity79.27 m3·mol-1Chemaxon
Polarizability33.68 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5918
Blood Brain Barrier+0.9414
Caco-2 permeable-0.6991
P-glycoprotein substrateNon-substrate0.7889
P-glycoprotein inhibitor INon-inhibitor0.8014
P-glycoprotein inhibitor IINon-inhibitor0.9703
Renal organic cation transporterNon-inhibitor0.9224
CYP450 2C9 substrateNon-substrate0.823
CYP450 2D6 substrateNon-substrate0.8507
CYP450 3A4 substrateNon-substrate0.6466
CYP450 1A2 substrateNon-inhibitor0.94
CYP450 2C9 inhibitorNon-inhibitor0.92
CYP450 2D6 inhibitorNon-inhibitor0.9294
CYP450 2C19 inhibitorNon-inhibitor0.8948
CYP450 3A4 inhibitorNon-inhibitor0.9813
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9738
Ames testNon AMES toxic0.8837
CarcinogenicityNon-carcinogens0.6979
BiodegradationNot ready biodegradable0.8459
Rat acute toxicity2.2264 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9125
hERG inhibition (predictor II)Non-inhibitor0.9425
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-9130200000-72a8edec18faf8e95f8e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000090000-4d5132ccfac700063cb4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-f6d82c993b93fefe34f8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0001970000-13a2763029a31fa48a76
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9003800000-7fa29ced791c59621473
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-8690200000-bf93b94315b74417c515
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9002000000-ddafd6d2e47676c625a5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-204.3820891
predicted
DarkChem Lite v0.1.0
[M-H]-165.51297
predicted
DeepCCS 1.0 (2019)
[M+H]+204.6505891
predicted
DarkChem Lite v0.1.0
[M+H]+167.40837
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.3490891
predicted
DarkChem Lite v0.1.0
[M+Na]+173.09538
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52