Np mrd loader

Showing NP-Card for (2z)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid (NP0200823)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-04 19:44:42 UTC
Updated at2022-09-04 19:44:42 UTC
NP-MRD IDNP0200823
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2z)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid
DescriptionZINC4787602 belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. (2z)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid is found in Artemisia igniaria. Based on a literature review very few articles have been published on ZINC4787602.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0200823 ((2z)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid)


  Mrv1652309042221442D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  3 15  1  0  0  0  0
M  END
Download

3D MOL for NP0200823 ((2z)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.8601   -1.1195    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    0.0059    0.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -0.0401    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -1.2233    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -1.2441   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065   -0.1350   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.0128   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -0.7326   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -1.8329    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439   -2.4249    0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -2.4264    0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    1.0796   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    2.2706   -0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    3.5312   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    1.1103   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672   -0.7973    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -1.7960    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1320   -1.6613    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   -2.1366    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -2.2146   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    0.8804   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330   -0.4275   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -2.4980    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    3.6479    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640    3.8580   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    4.2685   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    2.0450    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 14 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
M  END
Download

3D SDF for NP0200823 ((2z)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid)


  Mrv1652309042221442D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200823

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(\C=C/C(O)=O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4-

> <INCHI_KEY>
YIKHDPHTFYWYJV-XQRVVYSFSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.213

> <EXACT_MASS>
208.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.842811652543183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid

> <JCHEM_LOGP>
1.8207437286666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3728340807523893

> <JCHEM_PKA_STRONGEST_BASIC>
-4.542294328937007

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
55.986300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0200823 ((2z)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid)

Download
PDB for NP0200823 ((2z)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12    3                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

Download
3D PDB for NP0200823 ((2z)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid)
Download
SMILES for NP0200823 ((2z)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid)
COC1=CC=C(\C=C/C(O)=O)C(OC)=C1
Download
INCHI for NP0200823 ((2z)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid)
InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4-
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC11H12O4
Average Mass208.2130 Da
Monoisotopic Mass208.07356 Da
IUPAC Name(2Z)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid
Traditional Name(2Z)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
COC1=CC=C(\C=C/C(O)=O)C(OC)=C1
InChI Identifier
InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4-
InChI KeyYIKHDPHTFYWYJV-XQRVVYSFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artemisia igniariaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCinnamic acids and derivatives  
Sub ClassCinnamic acids  
Direct ParentCinnamic acids  
Alternative Parents
Substituents
  • Cinnamic acid
    • 

  • M-dimethoxybenzene
    • 

  • Dimethoxybenzene
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Styrene
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.82ChemAxon
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.99 m³·mol⁻¹ChemAxon
Polarizability20.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21427469  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1622526  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]