NAV

Phytic acid

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Phytic acid
DrugBank Accession Number
DB14981
Background

Phytic acid is under investigation in clinical trial NCT01000233 (Value of Oral Phytate (InsP6) in the Prevention of Progression of the Cardiovascular Calcifications).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 660.0353
Monoisotopic: 659.861370576
Chemical Formula
C6H18O24P6
Synonyms
  • 1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate
  • 1D-myo-Inositol hexakisphosphate
  • Acide fytique
  • Acido fitico
  • Acidum fyticum
  • D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate
  • Fytic acid
  • Inosithexaphosphorsäure
  • Inositol hexaphosphate
  • myo-inositol 1,2,3,4,5,6-hexakisphosphate
  • myo-Inositol hexakisphosphate
  • Phytate
  • Phytine
  • Säure des phytins
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
7IGF0S7R8I
CAS number
83-86-3
InChI Key
IMQLKJBTEOYOSI-GPIVLXJGSA-N
InChI
InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
IUPAC Name
{[(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
SMILES
OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O

References

General References
Not Available
KEGG Compound
C01204
ChemSpider
16735966
RxNav
8302
ChEBI
17401
ChEMBL
CHEMBL1233511
ZINC
ZINC000169289809
PDBe Ligand
IHP
Wikipedia
Phytic_acid
PDB Entries
1bq3 / 1dkp / 1dkq / 1hg5 / 1nih / 1thb / 1zsh / 1zy7 / 2fvv / 2k8r …
show 199 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedPreventionNutritional supplementation / Pregnancy1
1CompletedTreatmentBipolar Disorder (BD)1
Not AvailableCompletedBasic ScienceDental Decay1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility13.7 mg/mLALOGPS
logP0.11ALOGPS
logP-4.5Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)0.14Chemaxon
Physiological Charge-12Chemaxon
Hydrogen Acceptor Count18Chemaxon
Hydrogen Donor Count12Chemaxon
Polar Surface Area400.56 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity101.01 m3·mol-1Chemaxon
Polarizability42.6 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-9010130000-79789c04eb088a4921f4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000009000-54c0fa13a23c441da9d9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000009000-f2a1fcf7079fe001aa6b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000009000-80a60740287cb806b833
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0000911000-bc301a815594545e803f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000004000-bf8334aab8b095c932e9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-9000601000-902fddc42e7286140d8e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-219.0473006
predicted
DarkChem Lite v0.1.0
[M-H]-172.42097
predicted
DeepCCS 1.0 (2019)
[M+H]+174.30307
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.04349
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 14:39 / Updated at September 03, 2020 20:54