OCTANE-1,3,5,7-TETRACARBOXYLIC ACID

Identification

Generic Name
OCTANE-1,3,5,7-TETRACARBOXYLIC ACID
DrugBank Accession Number
DB08368
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 290.2665
Monoisotopic: 290.100167552
Chemical Formula
C12H18O8
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarboxypeptidase A1Not 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
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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Tetracarboxylic acids and derivatives
Direct Parent
Tetracarboxylic acids and derivatives
Alternative Parents
Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Tetracarboxylic acid or derivatives
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UEYGDIASMOPQFG-XLPZGREQSA-N
InChI
InChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7+,8+/m0/s1
IUPAC Name
(1S,3R,5R)-1-methylheptane-1,3,5,7-tetracarboxylic acid
SMILES
[H][C@](C)(C[C@]([H])(C[C@@]([H])(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
24832027
PubChem Substance
99444839
ChemSpider
25058023
ZINC
ZINC000016052584
PDBe Ligand
PAY
PDB Entries
2v77

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 Solubility2.89 mg/mLALOGPS
logP0.1ALOGPS
logP0.81Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)3.33Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area149.2 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity63.6 m3·mol-1Chemaxon
Polarizability27.23 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7398
Blood Brain Barrier+0.816
Caco-2 permeable+0.5204
P-glycoprotein substrateNon-substrate0.6014
P-glycoprotein inhibitor INon-inhibitor0.9745
P-glycoprotein inhibitor IINon-inhibitor0.8458
Renal organic cation transporterNon-inhibitor0.9427
CYP450 2C9 substrateNon-substrate0.8072
CYP450 2D6 substrateNon-substrate0.8922
CYP450 3A4 substrateNon-substrate0.6804
CYP450 1A2 substrateNon-inhibitor0.7114
CYP450 2C9 inhibitorNon-inhibitor0.9457
CYP450 2D6 inhibitorNon-inhibitor0.9688
CYP450 2C19 inhibitorNon-inhibitor0.9772
CYP450 3A4 inhibitorNon-inhibitor0.9463
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9918
Ames testNon AMES toxic0.9748
CarcinogenicityNon-carcinogens0.8167
BiodegradationReady biodegradable0.8391
Rat acute toxicity1.6551 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9358
hERG inhibition (predictor II)Non-inhibitor0.9308
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-MSsplash10-0007-1290000000-383167f053841cca8229
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-0090000000-578498000bf093c02fa8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-059j-0390000000-393ec047a11ff4afb677
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-1920000000-ba135c0e7a6c9d089eb4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-2950000000-a9f0e6721330d29c56de
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01rj-8920000000-a760011ea5af8b0291bf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7a-9810000000-fdd541f1ab07843a8554
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]-162.53827
predicted
DeepCCS 1.0 (2019)
[M+H]+164.93384
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.61552
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Carboxypeptidase that catalyzes the release of a C-terminal amino acid, but has little or no action with -Asp, -Glu, -Arg, -Lys or -Pro.
Gene Name
CPA1
Uniprot ID
P15085
Uniprot Name
Carboxypeptidase A1
Molecular Weight
47139.86 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52