Feruloyl Coenzyme A
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Identification
- Generic Name
- Feruloyl Coenzyme A
- DrugBank Accession Number
- DB03923
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 959.702
Monoisotopic: 959.157467109 - Chemical Formula
- C31H44N7O20P3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCatechol O-methyltransferase domain-containing protein 1 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. 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acyl thioesters
- Direct Parent
- 2-enoyl CoAs
- Alternative Parents
- Acyl CoAs / Coenzyme A and derivatives / Purine ribonucleoside diphosphates / Pentose phosphates / Ribonucleoside 3'-phosphates / Hydroxycinnamic acids and derivatives / Beta amino acids and derivatives / Glycosylamines / 6-aminopurines / Methoxyphenols show 29 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 6-aminopurine / Alcohol / Alkyl aryl ether / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Anisole show 62 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ILSPFIPSQSFPCN-VYBUCKLUSA-N
- InChI
- InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t19-,24-,25-,26+,30-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
- SMILES
- COC1=CC(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)=CC(O)=C1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44229079
- PubChem Substance
- 46505207
- ChemSpider
- 25057552
- ZINC
- ZINC000169621243
- PDBe Ligand
- FRE
- PDB Entries
- 1sui
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 2.83 mg/mL ALOGPS logP 0.25 ALOGPS logP -4.2 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 0.82 Chemaxon pKa (Strongest Basic) 4.89 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 20 Chemaxon Hydrogen Donor Count 11 Chemaxon Polar Surface Area 413.32 Å2 Chemaxon Rotatable Bond Count 23 Chemaxon Refractivity 213.05 m3·mol-1 Chemaxon Polarizability 87.62 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7342 Blood Brain Barrier - 0.8776 Caco-2 permeable - 0.6515 P-glycoprotein substrate Substrate 0.8334 P-glycoprotein inhibitor I Non-inhibitor 0.6515 P-glycoprotein inhibitor II Non-inhibitor 0.9714 Renal organic cation transporter Non-inhibitor 0.946 CYP450 2C9 substrate Non-substrate 0.6883 CYP450 2D6 substrate Non-substrate 0.7908 CYP450 3A4 substrate Substrate 0.66 CYP450 1A2 substrate Non-inhibitor 0.8101 CYP450 2C9 inhibitor Non-inhibitor 0.721 CYP450 2D6 inhibitor Non-inhibitor 0.8332 CYP450 2C19 inhibitor Non-inhibitor 0.7535 CYP450 3A4 inhibitor Inhibitor 0.5921 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8674 Ames test Non AMES toxic 0.6247 Carcinogenicity Non-carcinogens 0.8138 Biodegradation Not ready biodegradable 0.9971 Rat acute toxicity 2.5509 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9448 hERG inhibition (predictor II) Inhibitor 0.6212
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 264.9377 predictedDeepCCS 1.0 (2019) [M+H]+ 266.66144 predictedDeepCCS 1.0 (2019) [M+Na]+ 272.9217 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- O-methyltransferase activity
- Specific Function
- Putative O-methyltransferase.
- Gene Name
- COMTD1
- Uniprot ID
- Q86VU5
- Uniprot Name
- Catechol O-methyltransferase domain-containing protein 1
- Molecular Weight
- 28808.225 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