METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}ACRYLATE
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Identification
- Generic Name
- METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}ACRYLATE
- DrugBank Accession Number
- DB08330
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 294.3444
Monoisotopic: 294.125594442 - Chemical Formula
- C19H18O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCytochrome c1, heme protein, mitochondrial Not Available Humans UCytochrome b Not Available Humans UCytochrome b-c1 complex subunit 1, mitochondrial Not Available Humans UCytochrome b-c1 complex subunit 2, mitochondrial Not Available Humans UCytochrome b-c1 complex subunit 6, mitochondrial Not Available Humans UCytochrome b-c1 complex subunit 8 Not Available Humans UCytochrome b-c1 complex subunit Rieske, mitochondrial Not Available Humans UCytochrome b-c1 complex subunit 10 Not Available Humans UCytochrome b-c1 complex subunit 7 Not Available Humans UCytochrome b-c1 complex subunit 9 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 stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Stilbenes
- Sub Class
- Not Available
- Direct Parent
- Stilbenes
- Alternative Parents
- Phenyl-beta-methoxyacrylates / Styrenes / Vinylogous esters / Methyl esters / Enoate esters / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alpha,beta-unsaturated carboxylic ester / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Enoate ester / Hydrocarbon derivative / Methyl ester / Monocarboxylic acid or derivatives
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VEJCBCPEURAYAS-MEAXDALNSA-N
- InChI
- InChI=1S/C19H18O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3/b13-12+,18-14+
- IUPAC Name
- methyl (2E)-3-methoxy-2-{2-[(1E)-2-phenylethenyl]phenyl}prop-2-enoate
- SMILES
- CO\C=C(\C(=O)OC)C1=C(\C=C\C2=CC=CC=C2)C=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1sqq
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 0.000931 mg/mL ALOGPS logP 4.42 ALOGPS logP 4.44 Chemaxon logS -5.5 ALOGPS pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 35.53 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 88.7 m3·mol-1 Chemaxon Polarizability 32.43 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9971 Blood Brain Barrier + 0.8747 Caco-2 permeable + 0.8512 P-glycoprotein substrate Non-substrate 0.6019 P-glycoprotein inhibitor I Inhibitor 0.5469 P-glycoprotein inhibitor II Non-inhibitor 0.8854 Renal organic cation transporter Non-inhibitor 0.8367 CYP450 2C9 substrate Non-substrate 0.818 CYP450 2D6 substrate Non-substrate 0.9215 CYP450 3A4 substrate Non-substrate 0.5984 CYP450 1A2 substrate Inhibitor 0.666 CYP450 2C9 inhibitor Non-inhibitor 0.8287 CYP450 2D6 inhibitor Non-inhibitor 0.9319 CYP450 2C19 inhibitor Inhibitor 0.5514 CYP450 3A4 inhibitor Non-inhibitor 0.9034 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.889 Ames test Non AMES toxic 0.9086 Carcinogenicity Non-carcinogens 0.6644 Biodegradation Not ready biodegradable 0.5272 Rat acute toxicity 1.5316 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9613 hERG inhibition (predictor II) Non-inhibitor 0.9545
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-38f5d045139e52b66e1b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-1090000000-700f9bf7a086ea1b42c8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-02ai-1190000000-22dab512790a373bd192 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01pc-0290000000-d49db3525fb5e89a9171 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0290000000-955db8919b8cd507ff8c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-1000-0950000000-96a825af84e80b46f740 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]- 174.2605 predictedDeepCCS 1.0 (2019) [M+H]+ 176.6185 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.75096 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- This is the heme-containing component of the cytochrome b-c1 complex, which accepts electrons from Rieske protein and transfers electrons to cytochrome c in the mitochondrial respiratory chain.
- Gene Name
- CYC1
- Uniprot ID
- P08574
- Uniprot Name
- Cytochrome c1, heme protein, mitochondrial
- Molecular Weight
- 35421.61 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]
2. DetailsCytochrome b
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis.
- Gene Name
- MT-CYB
- Uniprot ID
- P00156
- Uniprot Name
- Cytochrome b
- Molecular Weight
- 42717.055 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formatio...
- Gene Name
- UQCRC1
- Uniprot ID
- P31930
- Uniprot Name
- Cytochrome b-c1 complex subunit 1, mitochondrial
- Molecular Weight
- 52645.305 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. The core protein 2 is required fo...
- Gene Name
- UQCRC2
- Uniprot ID
- P22695
- Uniprot Name
- Cytochrome b-c1 complex subunit 2, mitochondrial
- Molecular Weight
- 48442.6 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formatio...
- Gene Name
- UQCRH
- Uniprot ID
- P07919
- Uniprot Name
- Cytochrome b-c1 complex subunit 6, mitochondrial
- Molecular Weight
- 10738.68 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]
6. DetailsCytochrome b-c1 complex subunit 8
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit, together with cytoc...
- Gene Name
- UQCRQ
- Uniprot ID
- O14949
- Uniprot Name
- Cytochrome b-c1 complex subunit 8
- Molecular Weight
- 9906.315 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis...
- Gene Name
- UQCRFS1
- Uniprot ID
- P47985
- Uniprot Name
- Cytochrome b-c1 complex subunit Rieske, mitochondrial
- Molecular Weight
- 29667.695 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]
8. DetailsCytochrome b-c1 complex subunit 10
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain.This protein may be closely linked...
- Gene Name
- UQCR11
- Uniprot ID
- O14957
- Uniprot Name
- Cytochrome b-c1 complex subunit 10
- Molecular Weight
- 6569.655 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]
9. DetailsCytochrome b-c1 complex subunit 7
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This component is involved in red...
- Gene Name
- UQCRB
- Uniprot ID
- P14927
- Uniprot Name
- Cytochrome b-c1 complex subunit 7
- Molecular Weight
- 13530.34 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]
10. DetailsCytochrome b-c1 complex subunit 9
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit interacts with cytoc...
- Gene Name
- UQCR10
- Uniprot ID
- Q9UDW1
- Uniprot Name
- Cytochrome b-c1 complex subunit 9
- Molecular Weight
- 7308.42 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 21:30 / Updated at June 12, 2020 16:52