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Showing NP-Card for (2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid (NP0142460)

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Record Information
Version1.0
Created at2022-09-01 21:00:40 UTC
Updated at2022-09-01 21:00:40 UTC
NP-MRD IDNP0142460
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid
DescriptionSCHEMBL18049430 belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Based on a literature review very few articles have been published on SCHEMBL18049430.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0142460 ((2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid)


  Mrv1652309012223002D          

 14 14  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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for NP0142460 ((2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid)

     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.8374   -1.3892    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864   -0.6729    0.6455 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966   -0.0314   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    0.8975   -0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -0.2900    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978    0.3755   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.1696   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484    0.8964   -0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    0.7045   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.1975    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -0.3916    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    0.3864   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -0.9001    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -1.8135    1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.7303    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    1.8785   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -1.0292    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    1.1105   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    1.6121   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    1.2754   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5902    0.1528   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    0.2065   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789    1.4696   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -2.3383    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -1.3516    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  7 15  1  0
 15 13  2  0
 13 14  1  0
 13 10  1  0
 12 21  1  0
 12 22  1  0
 12 23  1  0
  9 20  1  0
  8 19  1  0
  6 18  1  0
  5 17  1  0
  4 16  1  0
  2  1  1  0
 15 25  1  0
 14 24  1  0
M  END
Download

3D SDF for NP0142460 ((2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid)


  Mrv1652309012223002D          

 14 14  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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(\C=C\C(O)=N)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c1-14-9-4-2-7(6-8(9)12)3-5-10(11)13/h2-6,12H,1H3,(H2,11,13)/b5-3+

> <INCHI_KEY>
ZSQZIOBLGTWRED-HWKANZROSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.202

> <EXACT_MASS>
193.073893218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.993534066099592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-0.9572669956005507

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.838337019289842

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6606381038989788

> <JCHEM_PKA_STRONGEST_BASIC>
11.979880753651566

> <JCHEM_POLAR_SURFACE_AREA>
73.54

> <JCHEM_REFRACTIVITY>
64.26280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0142460 ((2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid)

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PDB for NP0142460 ((2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid)
HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-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      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -1.334  -5.390   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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
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                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0142460 ((2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid)
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SMILES for NP0142460 ((2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid)
COC1=CC=C(\C=C\C(O)=N)C=C1O
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INCHI for NP0142460 ((2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid)
InChI=1S/C10H11NO3/c1-14-9-4-2-7(6-8(9)12)3-5-10(11)13/h2-6,12H,1H3,(H2,11,13)/b5-3+
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H11NO3
Average Mass193.2020 Da
Monoisotopic Mass193.07389 Da
IUPAC Name(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid
Traditional Name(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid
CAS Registry NumberNot Available
SMILES
COC1=CC=C(\C=C\C(O)=N)C=C1O
InChI Identifier
InChI=1S/C10H11NO3/c1-14-9-4-2-7(6-8(9)12)3-5-10(11)13/h2-6,12H,1H3,(H2,11,13)/b5-3+
InChI KeyZSQZIOBLGTWRED-HWKANZROSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCinnamic acids and derivatives  
Sub ClassHydroxycinnamic acids and derivatives  
Direct ParentHydroxycinnamic acids and derivatives  
Alternative Parents
Substituents
  • Cinnamic acid amide
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Methoxyphenol
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Styrene
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Carboxamide group
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organonitrogen compound
    • 

  • 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
logP1.04ALOGPS
logP-0.96ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)0.66ChemAxon
pKa (Strongest Basic)11.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.54 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.26 m³·mol⁻¹ChemAxon
Polarizability19.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17284847  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16128016  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]