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Showing NP-Card for Ethyl 3,5-dihydroxy-4-methoxybenzoate (NP0079487)

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Record Information
Version2.0
Created at2022-04-29 00:30:39 UTC
Updated at2022-04-29 00:30:39 UTC
NP-MRD IDNP0079487
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 3,5-dihydroxy-4-methoxybenzoate
DescriptionSCHEMBL8357710 belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Ethyl 3,5-dihydroxy-4-methoxybenzoate is found in Stockisia brahuica. Based on a literature review very few articles have been published on SCHEMBL8357710.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0079487 (Ethyl 3,5-dihydroxy-4-methoxybenzoate)


  Mrv1652304292202302D          

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

3D MOL for NP0079487 (Ethyl 3,5-dihydroxy-4-methoxybenzoate)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8788   -0.9766    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737    0.2522   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -0.0014   -0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    0.9227   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    2.0545   -0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    0.6528   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -0.5775    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -0.8763    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961   -2.1079    1.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    0.0798    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -0.1296    0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.6423   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    1.3276   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    2.3400   -0.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    1.5936   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993   -0.6829    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -1.6206    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -1.5825   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    1.1013    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    0.5211   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -1.3234    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -2.7975    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110   -1.6500   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650   -0.6671   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871    0.0900   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    2.1311   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    2.5689   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  7 21  1  0
  9 22  1  0
 12 23  1  0
 12 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
M  END
Download

3D SDF for NP0079487 (Ethyl 3,5-dihydroxy-4-methoxybenzoate)


  Mrv1652304292202302D          

 15 15  0  0  0  0            999 V2000
    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   -0.4125    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0079487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C1=CC(O)=C(OC)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-3-15-10(13)6-4-7(11)9(14-2)8(12)5-6/h4-5,11-12H,3H2,1-2H3

> <INCHI_KEY>
GOZNKYAWCJCQEV-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.201

> <EXACT_MASS>
212.068473486

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.117870682995367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3,5-dihydroxy-4-methoxybenzoate

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.5687288256666667

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.800275800306661

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.405447076186295

> <JCHEM_PKA_STRONGEST_BASIC>
-4.357472575456796

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
53.2569

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3,5-dihydroxy-4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0079487 (Ethyl 3,5-dihydroxy-4-methoxybenzoate)

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PDB for NP0079487 (Ethyl 3,5-dihydroxy-4-methoxybenzoate)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   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  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6   15                                                  
CONECT    2    1    3   13                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    3                                                            
CONECT   13    2   14                                                       
CONECT   14   13                                                            
CONECT   15    1                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0079487 (Ethyl 3,5-dihydroxy-4-methoxybenzoate)
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SMILES for NP0079487 (Ethyl 3,5-dihydroxy-4-methoxybenzoate)
CCOC(=O)C1=CC(O)=C(OC)C(O)=C1
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INCHI for NP0079487 (Ethyl 3,5-dihydroxy-4-methoxybenzoate)
InChI=1S/C10H12O5/c1-3-15-10(13)6-4-7(11)9(14-2)8(12)5-6/h4-5,11-12H,3H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H12O5
Average Mass212.2010 Da
Monoisotopic Mass212.06847 Da
IUPAC Nameethyl 3,5-dihydroxy-4-methoxybenzoate
Traditional Nameethyl 3,5-dihydroxy-4-methoxybenzoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C1=CC(O)=C(OC)C(O)=C1
InChI Identifier
InChI=1S/C10H12O5/c1-3-15-10(13)6-4-7(11)9(14-2)8(12)5-6/h4-5,11-12H,3H2,1-2H3
InChI KeyGOZNKYAWCJCQEV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Stockisia brahuica-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentGallic acid and derivatives  
Alternative Parents
Substituents
  • Gallic acid or derivatives
    • 

  • M-hydroxybenzoic acid ester
    • 

  • P-methoxybenzoic acid or derivatives
    • 

  • Benzoate ester
    • 

  • Methoxyphenol
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Resorcinol
    • 

  • Phenol ether
    • 

  • Benzoyl
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • 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
logP2.06ALOGPS
logP1.57ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.41ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.26 m³·mol⁻¹ChemAxon
Polarizability21.12 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 IDC00044163  
Chemspider ID74923214  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53849849  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References