(7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid

Identification

Generic Name
(7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid
DrugBank Accession Number
DB07740
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 326.4278
Monoisotopic: 326.20932407
Chemical Formula
C18H30O5
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHydroxymethylglutaryl-CoA synthase, cytoplasmicNot 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
Adverseeffects
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CJCDMTWCUXKYGF-QPILVHKNSA-N
InChI
InChI=1S/C18H30O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h9-11,13,16-17,20-21H,4-8,12H2,1-3H3,(H,22,23)/b14-9+,15-10?/t13-,16-,17-/m1/s1
IUPAC Name
(4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid
SMILES
[H]C(C(O)=O)=C(C)C(\[H])=C(/C)C[C@]([H])(C)CCCC[C@@]([H])(O)[C@@]([H])(CO)C=O

References

General References
Not Available
PubChem Compound
131704306
PubChem Substance
99444211
ChemSpider
64873353
PDBe Ligand
F24
PDB Entries
2f9a / 3v4x

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 Solubility0.048 mg/mLALOGPS
logP2.4ALOGPS
logP2.33ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)5.09ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity91.81 m3·mol-1ChemAxon
Polarizability36.31 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7552
Blood Brain Barrier+0.8607
Caco-2 permeable-0.5454
P-glycoprotein substrateNon-substrate0.5388
P-glycoprotein inhibitor INon-inhibitor0.9586
P-glycoprotein inhibitor IINon-inhibitor0.5204
Renal organic cation transporterNon-inhibitor0.9171
CYP450 2C9 substrateNon-substrate0.8314
CYP450 2D6 substrateNon-substrate0.8686
CYP450 3A4 substrateNon-substrate0.5684
CYP450 1A2 substrateNon-inhibitor0.7819
CYP450 2C9 inhibitorNon-inhibitor0.8212
CYP450 2D6 inhibitorNon-inhibitor0.9115
CYP450 2C19 inhibitorNon-inhibitor0.9197
CYP450 3A4 inhibitorNon-inhibitor0.6381
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9643
Ames testNon AMES toxic0.9527
CarcinogenicityNon-carcinogens0.7895
BiodegradationReady biodegradable0.9414
Rat acute toxicity1.5908 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9495
hERG inhibition (predictor II)Non-inhibitor0.8441
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-MSNot Available
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

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Organic acid binding
Specific Function
This enzyme condenses acetyl-CoA with acetoacetyl-CoA to form HMG-CoA, which is the substrate for HMG-CoA reductase.
Gene Name
HMGCS1
Uniprot ID
Q01581
Uniprot Name
Hydroxymethylglutaryl-CoA synthase, cytoplasmic
Molecular Weight
57293.105 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 on September 15, 2010 21:25 / Updated on June 12, 2020 16:52