Mevinolinic acid
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Identification
- Generic Name
- Mevinolinic acid
- DrugBank Accession Number
- DB03785
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 422.5549
Monoisotopic: 422.266838948 - Chemical Formula
- C24H38O6
- Synonyms
- Lovastatin acid
- External IDs
- L 154819
- L-154819
- MK 819
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3-hydroxy-3-methylglutaryl-coenzyme A reductase Not Available Pseudomonas mevalonii - 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. View sample adverse effects data in our new Data Library!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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Hydroxy acids and derivatives
- Sub Class
- Medium-chain hydroxy acids and derivatives
- Direct Parent
- Medium-chain hydroxy acids and derivatives
- Alternative Parents
- Fatty alcohols / Medium-chain fatty acids / Hydroxy fatty acids / Fatty acid esters / Branched fatty acids / Beta hydroxy acids and derivatives / Dicarboxylic acids and derivatives / Secondary alcohols / Carboxylic acid esters / Carboxylic acids show 3 more
- Substituents
- Alcohol / Aliphatic homopolycyclic compound / Beta-hydroxy acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Fatty acid ester show 10 more
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- polyketide, fatty acid ester, dihydroxy monocarboxylic acid, carbobicyclic compound (CHEBI:82985)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5CLV35Y90C
- CAS number
- 75225-51-3
- InChI Key
- QLJODMDSTUBWDW-BXMDZJJMSA-N
- InChI
- InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
- IUPAC Name
- (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
- SMILES
- [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 64727
- PubChem Substance
- 46506686
- ChemSpider
- 58269
- BindingDB
- 50406681
- ChEBI
- 82985
- ChEMBL
- CHEMBL1201373
- ZINC
- ZINC000004134473
- PDBe Ligand
- LVA
- PDB Entries
- 1t02 / 3hlg / 6kjd
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 0.0641 mg/mL ALOGPS logP 3.74 ALOGPS logP 3.24 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 4.21 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.06 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 116.67 m3·mol-1 Chemaxon Polarizability 47.54 Å3 Chemaxon Number of Rings 2 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 + 0.9714 Blood Brain Barrier + 0.639 Caco-2 permeable - 0.6631 P-glycoprotein substrate Substrate 0.7964 P-glycoprotein inhibitor I Non-inhibitor 0.8324 P-glycoprotein inhibitor II Inhibitor 0.6601 Renal organic cation transporter Non-inhibitor 0.8617 CYP450 2C9 substrate Non-substrate 0.8503 CYP450 2D6 substrate Non-substrate 0.9115 CYP450 3A4 substrate Substrate 0.7206 CYP450 1A2 substrate Non-inhibitor 0.8952 CYP450 2C9 inhibitor Non-inhibitor 0.8909 CYP450 2D6 inhibitor Non-inhibitor 0.8903 CYP450 2C19 inhibitor Non-inhibitor 0.8513 CYP450 3A4 inhibitor Inhibitor 0.6571 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7992 Ames test Non AMES toxic 0.8927 Carcinogenicity Non-carcinogens 0.9523 Biodegradation Not ready biodegradable 0.8854 Rat acute toxicity 2.6058 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8359 hERG inhibition (predictor II) Non-inhibitor 0.6699
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0649000000-0f0917a4218ef5e89dff Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0mb9-1097400000-22a72124aef6aebc2af1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00xr-1497200000-a7ddb7f1d06a082c0fa0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0m30-5195000000-c23628b497458dbfc227 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0600-5795100000-6a7ed8b31f99bccbb7af Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ki6-7179400000-6a54afd71057eb347ae0 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 216.6408757 predictedDarkChem Lite v0.1.0 [M-H]- 211.0701757 predictedDarkChem Lite v0.1.0 [M-H]- 211.19438 predictedDeepCCS 1.0 (2019) [M+H]+ 216.2228757 predictedDarkChem Lite v0.1.0 [M+H]+ 212.3261757 predictedDarkChem Lite v0.1.0 [M+H]+ 212.9181 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.3348757 predictedDarkChem Lite v0.1.0 [M+Na]+ 212.4040757 predictedDarkChem Lite v0.1.0 [M+Na]+ 219.24706 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Pseudomonas mevalonii
- Pharmacological action
- Unknown
- General Function
- Hydroxymethylglutaryl-coa reductase activity
- Specific Function
- P.mevalonii can use mevalonate as sole carbon source. With this enzyme mevalonate is deacetylated to HMG-CoA.
- Gene Name
- mvaA
- Uniprot ID
- P13702
- Uniprot Name
- 3-hydroxy-3-methylglutaryl-coenzyme A reductase
- Molecular Weight
- 45589.915 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52