Isochorismic Acid

Identification

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Name
Isochorismic Acid
Accession Number
DB02793  (EXPT01933)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
22642-82-6
Weight
Average: 224.169
Monoisotopic: 224.033185137
Chemical Formula
C10H8O6
InChI Key
NTGWPRCCOQCMGE-YUMQZZPRSA-L
InChI
InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1
IUPAC Name
(5S,6S)-5-[(1-carboxylatoeth-1-en-1-yl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylate
SMILES
[H][C@]1(O)C(=CC=C[C@]1([H])OC(=C)C([O-])=O)C([O-])=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhenazine biosynthesis protein PhzDNot AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C00885
PubChem Compound
5460580
PubChem Substance
46508723
ChemSpider
4574080
ChEBI
29780
HET
ISC

Clinical Trials

Clinical Trials
Not Available

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 Solubility13.9 mg/mLALOGPS
logP0.64ALOGPS
logP-0.13ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area109.72 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity75.98 m3·mol-1ChemAxon
Polarizability19.46 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6446
Blood Brain Barrier+0.6958
Caco-2 permeable-0.5881
P-glycoprotein substrateNon-substrate0.6781
P-glycoprotein inhibitor INon-inhibitor0.7457
P-glycoprotein inhibitor IINon-inhibitor0.922
Renal organic cation transporterNon-inhibitor0.9092
CYP450 2C9 substrateNon-substrate0.8735
CYP450 2D6 substrateNon-substrate0.9157
CYP450 3A4 substrateNon-substrate0.6886
CYP450 1A2 substrateNon-inhibitor0.9353
CYP450 2C9 inhibitorNon-inhibitor0.8676
CYP450 2D6 inhibitorNon-inhibitor0.9382
CYP450 2C19 inhibitorNon-inhibitor0.8719
CYP450 3A4 inhibitorNon-inhibitor0.8582
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.925
Ames testNon AMES toxic0.9609
CarcinogenicityNon-carcinogens0.8651
BiodegradationReady biodegradable0.6599
Rat acute toxicity1.9295 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9746
hERG inhibition (predictor II)Non-inhibitor0.9753
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Hydroxy acids and derivatives
Sub Class
Beta hydroxy acids and derivatives
Direct Parent
Beta hydroxy acids and derivatives
Alternative Parents
Dicarboxylic acids and derivatives / Secondary alcohols / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Organic anions
Substituents
Beta-hydroxy acid / Dicarboxylic acid or derivatives / Secondary alcohol / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
dicarboxylic acid dianion (CHEBI:29780)

Targets

Kind
Protein
Organism
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
Pharmacological action
Unknown
General Function
Isochorismatase activity
Specific Function
Not Available
Gene Name
phzD1
Uniprot ID
Q7DC80
Uniprot Name
Phenazine biosynthesis protein PhzD
Molecular Weight
23195.32 Da

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:39