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Showing NP-Card for (3e)-4-(2-methylphenyl)but-3-enimidic acid (NP0189699)

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Record Information
Version2.0
Created at2022-09-04 06:13:22 UTC
Updated at2022-09-04 06:13:22 UTC
NP-MRD IDNP0189699
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3e)-4-(2-methylphenyl)but-3-enimidic acid
DescriptionSCHEMBL3361760 belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. (3e)-4-(2-methylphenyl)but-3-enimidic acid is found in Streptomyces griseoluteus. Based on a literature review very few articles have been published on SCHEMBL3361760.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0189699 ((3e)-4-(2-methylphenyl)but-3-enimidic acid)


  Mrv1652309042208132D          

 13 13  0  0  0  0            999 V2000
    0.7145    2.0625    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    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
    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for NP0189699 ((3e)-4-(2-methylphenyl)but-3-enimidic acid)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
    4.0523    1.6686    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    1.1011    0.4301 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -0.0927    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -0.6563    0.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267   -0.9336   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -0.1230   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -0.5456   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    0.1691   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    1.3454   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    2.0319   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    1.5157   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    0.3347    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266   -0.3542    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -1.6402    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -0.8770   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -1.7991    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -1.2714   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    0.7882   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -1.5086    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    1.8038   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    2.9592   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816    1.9913   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -0.0918    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -2.4251    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -1.4312    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -1.9591    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  8 13  1  0
 14 24  1  0
 14 25  1  0
 14 26  1  0
 12 23  1  0
 11 22  1  0
 10 21  1  0
  9 20  1  0
  7 19  1  0
  6 18  1  0
  5 16  1  0
  5 17  1  0
  4 15  1  0
  2  1  1  0
M  END
Download

3D SDF for NP0189699 ((3e)-4-(2-methylphenyl)but-3-enimidic acid)


  Mrv1652309042208132D          

 13 13  0  0  0  0            999 V2000
    0.7145    2.0625    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    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
    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=CC=C1\C=C\CC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO/c1-9-5-2-3-6-10(9)7-4-8-11(12)13/h2-7H,8H2,1H3,(H2,12,13)/b7-4+

> <INCHI_KEY>
MZTAQNGQEGPSFO-QPJJXVBHSA-N

> <FORMULA>
C11H13NO

> <MOLECULAR_WEIGHT>
175.231

> <EXACT_MASS>
175.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.749577825609165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-(2-methylphenyl)but-3-enimidic acid

> <JCHEM_LOGP>
0.10207372601151697

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.22754978516428892

> <JCHEM_PKA_STRONGEST_BASIC>
13.481062528453133

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
65.48420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-(2-methylphenyl)but-3-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0189699 ((3e)-4-(2-methylphenyl)but-3-enimidic acid)

Download
PDB for NP0189699 ((3e)-4-(2-methylphenyl)but-3-enimidic 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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.001   6.930   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0189699 ((3e)-4-(2-methylphenyl)but-3-enimidic acid)
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SMILES for NP0189699 ((3e)-4-(2-methylphenyl)but-3-enimidic acid)
CC1=CC=CC=C1\C=C\CC(O)=N
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INCHI for NP0189699 ((3e)-4-(2-methylphenyl)but-3-enimidic acid)
InChI=1S/C11H13NO/c1-9-5-2-3-6-10(9)7-4-8-11(12)13/h2-7H,8H2,1H3,(H2,12,13)/b7-4+
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H13NO
Average Mass175.2310 Da
Monoisotopic Mass175.09971 Da
IUPAC Name(3E)-4-(2-methylphenyl)but-3-enimidic acid
Traditional Name(3E)-4-(2-methylphenyl)but-3-enimidic acid
CAS Registry NumberNot Available
SMILES
CC1=CC=CC=C1\C=C\CC(O)=N
InChI Identifier
InChI=1S/C11H13NO/c1-9-5-2-3-6-10(9)7-4-8-11(12)13/h2-7H,8H2,1H3,(H2,12,13)/b7-4+
InChI KeyMZTAQNGQEGPSFO-QPJJXVBHSA-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
Streptomyces griseoluteusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassStyrenes  
Direct ParentStyrenes  
Alternative Parents
Substituents
  • Styrene
    • 

  • Toluene
    • 

  • Carboximidic acid derivative
    • 

  • Carboximidic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen 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
logP0.1ChemAxon
pKa (Strongest Acidic)-0.23ChemAxon
pKa (Strongest Basic)13.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.08 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity65.48 m³·mol⁻¹ChemAxon
Polarizability19.75 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68613376  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]