NP-MRD: Showing NP-Card for 5,6-Dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one (NP0052885)

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Record Information

Version

2.0

Created at

2022-04-27 23:46:58 UTC

Updated at

2022-04-27 23:46:58 UTC

NP-MRD ID

NP0052885

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,6-Dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one

Description

6-Hydroxykaempferol 3,7-dimethyl ether belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 6-hydroxykaempferol 3,7-dimethyl ether is considered to be a flavonoid lipid molecule. 5,6-Dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one is found in Ageratina deltoidea, Ageratina havanensis, Dodonaea viscosa, Eriodictyon trichocalyx, Heterotheca inuloides, Inula spp., Neurolaena lobata, Parthenium incanum, Parthenium tomentosum, Pulicaria dysenterica , Pulicaria parthenium and Tanacetum parthenium . 6-Hydroxykaempferol 3,7-dimethyl ether is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.4136   -3.0308   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.7306    0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -0.8133    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -1.1461   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -0.2077    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366   -0.4993   -0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.3728   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -0.0975   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -1.4804   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -2.0395   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366   -1.2350   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528   -1.7960   -1.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    0.1291   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987    0.6668   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    1.6280    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    2.5600    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    2.7107    1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    2.0048    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    3.1696    1.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244    1.0614    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    1.4093    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    2.6984    1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.4667    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2147    0.8356    1.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813   -3.5693    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -2.9407   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237   -3.6156   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -2.1219   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -2.1684   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -3.1290   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5087   -2.0477   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706    0.7652   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    1.7255   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    3.8109    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    2.3564    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    2.2340    2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547    2.9129    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481    0.1507    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 23  2  0
 23 24  1  0
 23 21  1  0
 21 22  1  0
 21 20  2  0
 20 18  1  0
 18 19  2  0
 18 15  1  0
 15 16  1  0
 16 17  1  0
 15  7  2  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  4  3  1  0
 14  8  1  0
  5 20  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 24 38  1  0
 22 37  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
  4 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
M  END

  Mrv1533004241504442D          

 24 26  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
    0.0000   -1.6500    0.0000 O   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   -0.4125    0.0000 C   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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    1.4289   -2.4750    0.0000 O   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
   -1.4289   -0.0000    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
   -2.1434    1.2375    0.0000 O   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C(O)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)13(11)19)15(21)17(23-2)16(24-10)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3

> <INCHI_KEY>
QXSBUADZOSXXPZ-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.292

> <EXACT_MASS>
330.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.65770735984681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.4150209093333332

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.576177252943051

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.361349442935853

> <JCHEM_PKA_STRONGEST_BASIC>
-4.598615757448634

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
86.09570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   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  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15    3   17                                                  
CONECT   17   16                                                            
CONECT   18    4   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₄O₇

Average Mass

330.2920 Da

Monoisotopic Mass

330.07395 Da

IUPAC Name

5,6-dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-chromen-4-one

Traditional Name

5,6-dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(O)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)13(11)19)15(21)17(23-2)16(24-10)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3

InChI Key

QXSBUADZOSXXPZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ageratina deltoidea	Plant	KNApSAcK
Ageratina havanensis	Plant	KNApSAcK
Dodonaea viscosa	LOTUS Database	35616633
Eriodictyon trichocalyx	Plant	KNApSAcK
Heterotheca inuloides	Plant	KNApSAcK
Inula spp.	Plant	KNApSAcK
Neurolaena lobata	LOTUS Database	35616633
Parthenium incanum	Plant	KNApSAcK
Parthenium tomentosum	Plant	KNApSAcK
Pulicaria dysenterica	Plant	KNApSAcK
Pulicaria parthenium	Plant	KNApSAcK
Tanacetum parthenium	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

3-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
6-hydroxyflavonoid
3-methoxychromone
Chromone
Benzopyran
1-benzopyran
Phenol ether
Anisole
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112868 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.98	ALOGPS
logP	2.42	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.1 m³·mol⁻¹	ChemAxon
Polarizability	32.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13983730

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5,6-Dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one (NP0052885)

MOL for NP0052885 (5,6-Dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one)

3D MOL for NP0052885 (5,6-Dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one)

3D SDF for NP0052885 (5,6-Dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one)

3D-SDF for NP0052885 (5,6-Dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one)

PDB for NP0052885 (5,6-Dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one)

3D PDB for NP0052885 (5,6-Dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one)

SMILES for NP0052885 (5,6-Dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one)

INCHI for NP0052885 (5,6-Dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one)

Structure for NP0052885 (5,6-Dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one)

3D Structure for NP0052885 (5,6-Dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one)