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Showing NP-Card for 2',5-Dihydroxy-4',7-dimethoxyisoflavone (NP0336021)

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Record Information
Version2.0
Created at2024-09-11 04:22:09 UTC
Updated at2024-09-11 04:22:09 UTC
NP-MRD IDNP0336021
Secondary Accession NumbersNone
Natural Product Identification
Common Name2',5-Dihydroxy-4',7-dimethoxyisoflavone
Description2',5-Dihydroxy-4',7-dimethoxyisoflavone belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. 2',5-Dihydroxy-4',7-dimethoxyisoflavone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2',5-Dihydroxy-4',7-dimethoxyisoflavone has been detected, but not quantified in, pulses. This could make 2',5-dihydroxy-4',7-dimethoxyisoflavone a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336021 (2',5-Dihydroxy-4',7-dimethoxyisoflavone)


  Mrv0541 02241210452D          

 23 25  0  0  0  0            999 V2000
   -1.7847    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -1.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  2  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
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3D MOL for NP0336021 (2',5-Dihydroxy-4',7-dimethoxyisoflavone)

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3D SDF for NP0336021 (2',5-Dihydroxy-4',7-dimethoxyisoflavone)

  Mrv0541 02241210452D          

 23 25  0  0  0  0            999 V2000
   -1.7847    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -1.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  2  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336021

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(OC)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-21-9-3-4-11(13(18)5-9)12-8-23-15-7-10(22-2)6-14(19)16(15)17(12)20/h3-8,18-19H,1-2H3

> <INCHI_KEY>
FFQUCBRHHMKGND-UHFFFAOYSA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.2895

> <EXACT_MASS>
314.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.595637890679484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.0650951799999993

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.860486549065174

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.250904038023227

> <JCHEM_PKA_STRONGEST_BASIC>
-4.485681795997404

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
82.6284

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336021 (2',5-Dihydroxy-4',7-dimethoxyisoflavone)
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PDB for NP0336021 (2',5-Dihydroxy-4',7-dimethoxyisoflavone)
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      -3.331   2.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.999   1.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.999   0.151   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.665  -0.619   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.665  -2.159   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.337   1.691   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.337   0.151   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.669  -0.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.669  -2.159   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.337  -2.929   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.002  -2.159   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.002  -0.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.667   0.151   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.667   1.691   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.665   2.461   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.004  -2.929   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.331  -2.159   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.331  -0.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.666   0.151   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.666   1.691   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.001   2.461   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.336   1.691   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.336  -2.159   0.000  0.00  0.00           C+0
CONECT    1    2   20                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13    4   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15    2   14                                                       
CONECT   16    9   23                                                       
CONECT   17   18                                                            
CONECT   18    3   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20    1   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   16                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

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3D PDB for NP0336021 (2',5-Dihydroxy-4',7-dimethoxyisoflavone)
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SMILES for NP0336021 (2',5-Dihydroxy-4',7-dimethoxyisoflavone)
COC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(OC)=C2)C1=O
Download
INCHI for NP0336021 (2',5-Dihydroxy-4',7-dimethoxyisoflavone)
InChI=1S/C17H14O6/c1-21-9-3-4-11(13(18)5-9)12-8-23-15-7-10(22-2)6-14(19)16(15)17(12)20/h3-8,18-19H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H14O6
Average Mass314.2895 Da
Monoisotopic Mass314.07904 Da
IUPAC Name5-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one
Traditional Name5-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(OC)=C2)C1=O
InChI Identifier
InChI=1S/C17H14O6/c1-21-9-3-4-11(13(18)5-9)12-8-23-15-7-10(22-2)6-14(19)16(15)17(12)20/h3-8,18-19H,1-2H3
InChI KeyFFQUCBRHHMKGND-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassIsoflavonoids  
Sub ClassO-methylated isoflavonoids  
Direct Parent7-O-methylisoflavones  
Alternative Parents
Substituents
  • 4p-o-methylisoflavone
    • 

  • 7-o-methylisoflavone
    • 

  • Isoflavone
    • 

  • Hydroxyisoflavonoid
    • 

  • Chromone
    • 

  • 1-benzopyran
    • 

  • Methoxyphenol
    • 

  • Benzopyran
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.2ALOGPS
logP3.07ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)8.25ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity82.63 m³·mol⁻¹ChemAxon
Polarizability31.6 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037917  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017074  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53796934  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available