NAV

Inositol 1,3-Bisphosphate

Identification

Generic Name
Inositol 1,3-Bisphosphate
DrugBank Accession Number
DB02942
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 340.1157
Monoisotopic: 339.996048936
Chemical Formula
C6H14O12P2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEarly endosome antigen 1Not 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
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Toxicity

Not Available

Pathways
Not Available
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 bisphosphate (CHEBI:18225)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PUVHMWJJTITUGO-FICORBCRSA-N
InChI
InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-
IUPAC Name
{[(1S,2R,3s,4S,5R,6s)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
SMILES
O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O

References

General References
Not Available
Human Metabolome Database
HMDB0006234
KEGG Compound
C04062
PubChem Compound
128419
PubChem Substance
46506084
ChemSpider
16744067
ChEBI
18225
ZINC
ZINC000100016181
PDBe Ligand
ITP
PDB Entries
1hyi / 1joc / 4avx

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility23.9 mg/mLALOGPS
logP-1.3ALOGPS
logP-4Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)0.86Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area214.44 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity57.52 m3·mol-1Chemaxon
Polarizability25.07 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-MSsplash10-0002-9222000000-5c39a255ac5e58ce630c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-399bcc60ca3fe5dd2923
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-b63e1ba69f0a167fe518
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004r-9028000000-608144a311b6cec22051
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1039000000-642766602ea2bee7dcd3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9100000000-82f836f4604d980bea65
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9000000000-514f62bfb4c96e5a89c5
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]-177.9931665
predicted
DarkChem Lite v0.1.0
[M-H]-151.95395
predicted
DeepCCS 1.0 (2019)
[M+H]+177.4833665
predicted
DarkChem Lite v0.1.0
[M+H]+154.34952
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.5385665
predicted
DarkChem Lite v0.1.0
[M+Na]+160.26204
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Early endosome antigen 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Binds phospholipid vesicles containing phosphatidylinositol 3-phosphate and participates in endosomal trafficking.
Gene Name
EEA1
Uniprot ID
Q15075
Uniprot Name
Early endosome antigen 1
Molecular Weight
162464.88 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]

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