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
Structure for (7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid (DB07740)
- Weight
- Average: 326.4278
Monoisotopic: 326.20932407 - Chemical Formula
- C18H30O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHydroxymethylglutaryl-CoA synthase, cytoplasmic Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
Clinical Trials
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
Property Value Source Water Solubility 0.048 mg/mL ALOGPS logP 2.4 ALOGPS logP 2.33 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 4.86 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 91.81 m3·mol-1 Chemaxon Polarizability 36.31 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7552 Blood Brain Barrier + 0.8607 Caco-2 permeable - 0.5454 P-glycoprotein substrate Non-substrate 0.5388 P-glycoprotein inhibitor I Non-inhibitor 0.9586 P-glycoprotein inhibitor II Non-inhibitor 0.5204 Renal organic cation transporter Non-inhibitor 0.9171 CYP450 2C9 substrate Non-substrate 0.8314 CYP450 2D6 substrate Non-substrate 0.8686 CYP450 3A4 substrate Non-substrate 0.5684 CYP450 1A2 substrate Non-inhibitor 0.7819 CYP450 2C9 inhibitor Non-inhibitor 0.8212 CYP450 2D6 inhibitor Non-inhibitor 0.9115 CYP450 2C19 inhibitor Non-inhibitor 0.9197 CYP450 3A4 inhibitor Non-inhibitor 0.6381 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9643 Ames test Non AMES toxic 0.9527 Carcinogenicity Non-carcinogens 0.7895 Biodegradation Ready biodegradable 0.9414 Rat acute toxicity 1.5908 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9495 hERG inhibition (predictor II) Non-inhibitor 0.8441
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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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
- 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 21:25 / Updated at June 12, 2020 16:52