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Showing NP-Card for Dihydroisoferulic acid (NP0138708)

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Record Information
Version2.0
Created at2022-06-29 18:32:35 UTC
Updated at2022-06-29 18:32:35 UTC
NP-MRD IDNP0138708
Secondary Accession NumbersNone
Natural Product Identification
Common NameDihydroisoferulic acid
Description3-(3-Hydroxy-4-methoxyphenyl)propanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 3-(3-Hydroxy-4-methoxyphenyl)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138708 (Dihydroisoferulic acid)


  Mrv1652308221902442D          

 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
    1.4289    0.0000    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   -1.6500    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
    0.7145   -0.4125    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
    1.4289   -2.4750    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
    2.1434   -2.8875    0.0000 O   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
Download

3D MOL for NP0138708 (Dihydroisoferulic acid)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -4.3300    0.6085   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -0.1853    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -0.2863    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732    0.3592   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.2384   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -0.5277   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -0.6580   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    0.4288    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    0.4042    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199   -0.4755   -0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    1.3450    0.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -1.1710    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -1.0606    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -1.7018    2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740    0.3389   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268    0.4674   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103    1.6846   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    0.9723   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    0.7608   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -0.4812   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -1.6675   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679    1.4043   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    0.3560    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    2.2708    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -1.7684    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742   -1.6559    2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 13  2  0
 13 14  1  0
 13 12  1  0
 12  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
 14 26  1  0
 12 25  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
  5 19  1  0
  4 18  1  0
M  END
Download

3D SDF for NP0138708 (Dihydroisoferulic acid)


  Mrv1652308221902442D          

 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
    1.4289    0.0000    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   -1.6500    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
    0.7145   -0.4125    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
    1.4289   -2.4750    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
    2.1434   -2.8875    0.0000 O   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138708

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(CCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)

> <INCHI_KEY>
ZVIJTQFTLXXGJA-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.202

> <EXACT_MASS>
196.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.84722469876434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-hydroxy-4-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.5943261829999997

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.905861038242113

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.952397858159392

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890869696049996

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
50.410700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-hydroxy-4-methoxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0138708 (Dihydroisoferulic acid)

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PDB for NP0138708 (Dihydroisoferulic acid)
HEADER    PROTEIN                                 22-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-AUG-19         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+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  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   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  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2    9                                                       
CONECT    5    3   10                                                       
CONECT    6    7    8                                                       
CONECT    7    2    3    6                                                  
CONECT    8    6    9   11                                                  
CONECT    9    4    8   14                                                  
CONECT   10    5   12   13                                                  
CONECT   11    8                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0138708 (Dihydroisoferulic acid)
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SMILES for NP0138708 (Dihydroisoferulic acid)
COC1=C(O)C=C(CCC(O)=O)C=C1
Download
INCHI for NP0138708 (Dihydroisoferulic acid)
InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
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View in JSmol
Synonyms
ValueSource
3-(3-Hydroxy-4-methoxyphenyl)propanoateGenerator
Chemical FormulaC10H12O4
Average Mass196.2020 Da
Monoisotopic Mass196.07356 Da
IUPAC Name3-(3-hydroxy-4-methoxyphenyl)propanoic acid
Traditional Name3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CAS Registry Number1135-15-5
SMILES
COC1=C(O)C=C(CCC(O)=O)C=C1
InChI Identifier
InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
InChI KeyZVIJTQFTLXXGJA-UHFFFAOYSA-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 phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassPhenylpropanoic acids  
Sub ClassNot Available
Direct ParentPhenylpropanoic acids  
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
    • 

  • Methoxyphenol
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • 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
logP1.04ALOGPS
logP1.59ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.95ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.41 m³·mol⁻¹ChemAxon
Polarizability19.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0131138  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB089542  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2752054  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available