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Showing NP-Card for 3,5-Dihydroxy-4-methoxybenzaldehyde (NP0045434)

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Record Information
Version2.0
Created at2022-03-17 19:19:54 UTC
Updated at2022-03-17 19:19:54 UTC
NP-MRD IDNP0045434
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,5-Dihydroxy-4-methoxybenzaldehyde
Description 3,5-Dihydroxy-4-methoxybenzaldehyde is found in Bauhinia glauca.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0045434 (3,5-Dihydroxy-4-methoxybenzaldehyde)


  Mrv0541 02241214282D          

 12 12  0  0  0  0            999 V2000
   -0.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  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  1  0  0  0  0
M  END
Download

3D MOL for NP0045434 (3,5-Dihydroxy-4-methoxybenzaldehyde)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.0578   -0.3812   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.3845    0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    0.2565    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -0.6972    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033   -1.5458    1.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -0.8200    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    0.0460   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -0.0293   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -0.8883    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    0.9972   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    1.1188   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    2.0725   -1.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690    0.1025   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -1.4351   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   -0.3665    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -2.2620    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534   -1.5847    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    0.6259   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    1.6867   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    2.7195   -1.7808 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
 10 19  1  0
 12 20  1  0
M  END
Download

3D SDF for NP0045434 (3,5-Dihydroxy-4-methoxybenzaldehyde)


  Mrv0541 02241214282D          

 12 12  0  0  0  0            999 V2000
   -0.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  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  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045434

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(C=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-4,10-11H,1H3

> <INCHI_KEY>
UAFQVVYJCLAIGY-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.1467

> <EXACT_MASS>
168.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.757983854526794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-4-methoxybenzaldehyde

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.920946251666667

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.588844613942491

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.199724438628456

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8410287435249275

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
43.067

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-4-methoxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0045434 (3,5-Dihydroxy-4-methoxybenzaldehyde)

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PDB for NP0045434 (3,5-Dihydroxy-4-methoxybenzaldehyde)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.334   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.665   0.770   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.000  -1.539   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.665  -2.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -2.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -1.539   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.665  -2.309   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   2.309   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3   12                                                       
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
CONECT   11    2                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0045434 (3,5-Dihydroxy-4-methoxybenzaldehyde)
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SMILES for NP0045434 (3,5-Dihydroxy-4-methoxybenzaldehyde)
COC1=C(O)C=C(C=O)C=C1O
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INCHI for NP0045434 (3,5-Dihydroxy-4-methoxybenzaldehyde)
InChI=1S/C8H8O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-4,10-11H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H8O4
Average Mass168.1467 Da
Monoisotopic Mass168.04226 Da
IUPAC Name3,5-dihydroxy-4-methoxybenzaldehyde
Traditional Name3,5-dihydroxy-4-methoxybenzaldehyde
CAS Registry Number29865-85-8
SMILES
COC1=C(O)C=C(C=O)C=C1O
InChI Identifier
InChI=1S/C8H8O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-4,10-11H,1H3
InChI KeyUAFQVVYJCLAIGY-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
Cheniella glaucaLOTUS Database
Phoenix dactyliferaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassMethoxyphenols  
Direct ParentMethoxyphenols  
Alternative Parents
Substituents
  • Methoxyphenol
    • 

  • Hydroxybenzaldehyde
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Benzaldehyde
    • 

  • Methoxybenzene
    • 

  • Resorcinol
    • 

  • Phenol ether
    • 

  • Benzoyl
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Aryl-aldehyde
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Aldehyde
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen 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
logP0.97ALOGPS
logP0.92ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.2ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.07 m³·mol⁻¹ChemAxon
Polarizability15.76 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 IDFDB000821  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12928004  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available