NAV

1D-myo-inositol 1,3,4-trisphosphate

Identification

Generic Name
1D-myo-inositol 1,3,4-trisphosphate
DrugBank Accession Number
DB01729
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 420.0956
Monoisotopic: 419.962379346
Chemical Formula
C6H15O15P3
Synonyms
  • (1S,3S,4S)-1,3,4-triphospho-myo-inositol
  • 1D-myo-inositol 1,3,4-trisphosphate
  • D-myo-Inositol 1,3,4-trisphosphate
  • Inositol 1,3,4-trisphosphate
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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
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
PathwayCategory
Inositol MetabolismMetabolic
Inositol Phosphate MetabolismMetabolic
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
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 / Polyols / 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 / Polyol
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
myo-inositol trisphosphate (CHEBI:18228)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MMWCIQZXVOZEGG-MLQGYMEPSA-N
InChI
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1
IUPAC Name
{[(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
SMILES
O[C@@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0001143
KEGG Compound
C01243
PubChem Compound
439455
PubChem Substance
46506250
ChemSpider
388561
ChEBI
18228
ChEMBL
CHEMBL329137
ZINC
ZINC000004095596
PDBe Ligand
I3S
PDB Entries
1z2p / 2p0h

Clinical Trials

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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 Solubility14.8 mg/mLALOGPS
logP-0.86ALOGPS
logP-4.2Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)0.54Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-6Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area260.97 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity68.39 m3·mol-1Chemaxon
Polarizability29.73 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8832
Blood Brain Barrier+0.8479
Caco-2 permeable-0.7234
P-glycoprotein substrateNon-substrate0.7441
P-glycoprotein inhibitor INon-inhibitor0.8584
P-glycoprotein inhibitor IINon-inhibitor0.9895
Renal organic cation transporterNon-inhibitor0.9412
CYP450 2C9 substrateNon-substrate0.8138
CYP450 2D6 substrateNon-substrate0.8465
CYP450 3A4 substrateNon-substrate0.6386
CYP450 1A2 substrateNon-inhibitor0.9175
CYP450 2C9 inhibitorNon-inhibitor0.912
CYP450 2D6 inhibitorNon-inhibitor0.9193
CYP450 2C19 inhibitorNon-inhibitor0.9051
CYP450 3A4 inhibitorNon-inhibitor0.9633
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9736
Ames testNon AMES toxic0.8541
CarcinogenicityNon-carcinogens0.7577
BiodegradationNot ready biodegradable0.7532
Rat acute toxicity2.1296 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9094
hERG inhibition (predictor II)Non-inhibitor0.9157
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-MSsplash10-002b-7195200000-2871156f7c1e00704088
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-d2838b10b80df1958e70
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-6facbbd04abf785addf3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0014900000-978ae3dbee5930e0e930
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-4000900000-81a715d650a5f2f3702f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9221000000-64ffdbd4f9caba4175e3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9211100000-f919f6dafb0c302af557
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]-182.8243656
predicted
DarkChem Lite v0.1.0
[M-H]-155.64046
predicted
DeepCCS 1.0 (2019)
[M+H]+176.5164656
predicted
DarkChem Lite v0.1.0
[M+H]+158.03714
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.8932656
predicted
DarkChem Lite v0.1.0
[M+Na]+164.4004
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51