NP-MRD: Showing NP-Card for erigeroflavanone (NP0033699)

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Record Information

Version

2.0

Created at

2021-06-20 17:38:40 UTC

Updated at

2021-06-30 00:03:38 UTC

NP-MRD ID

NP0033699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

erigeroflavanone

Provided By

JEOL Database JEOL Logo

Description

Erigeroflavanone belongs to the class of organic compounds known as 2-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C2 atom of the flavonoid backbone. erigeroflavanone is found in Erigeron annuus. erigeroflavanone was first documented in 2008 (PMID: 18298080). Based on a literature review very few articles have been published on erigeroflavanone (PMID: 19557877).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119383D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202119383D          

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 23 43  1  0  0  0  0
 26 45  1  0  0  0  0
 28 46  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  7 35  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(O[C@](OC([H])([H])[H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@@](O[H])(C2=O)C([H])([H])C(=O)OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O10/c1-27-15(24)8-18(26)17(25)16-13(23)6-10(20)7-14(16)29-19(18,28-2)9-3-4-11(21)12(22)5-9/h3-7,20-23,26H,8H2,1-2H3/t18-,19+/m0/s1

> <INCHI_KEY>
ZPKRBBYQFOQJRL-RBUKOAKNSA-N

> <FORMULA>
C19H18O10

> <MOLECULAR_WEIGHT>
406.343

> <EXACT_MASS>
406.08999678

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.6497309844065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]acetate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.2066747619999996

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.919467593420494

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.679379663278471

> <JCHEM_PKA_STRONGEST_BASIC>
-4.288014645136576

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
96.3452

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2-methoxy-4-oxo-1-benzopyran-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.6146    0.4696    1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    1.3941    1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    0.8136    2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -0.3908    2.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    1.8625    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    2.3573    0.9945 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3178    3.3750    1.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    3.0940    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    4.2754    0.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    2.3335   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    2.8820   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829    4.1613   -1.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476    2.1215   -2.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    0.8069   -2.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    0.0174   -3.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    0.2518   -2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    1.0240   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001    0.4072   -0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.2834    0.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6798    2.0307   -0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    1.2301   -2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.4399    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    1.0032    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    0.2546    1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471   -1.0640    2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711   -1.7955    2.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -1.6417    1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -2.9428    2.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -0.9074    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437   -0.1933    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275    1.0425    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -0.1083    2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    1.4659    2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    2.7039    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    3.7346    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    4.5893   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    2.5651   -2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    0.5343   -3.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -0.7776   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    0.5408   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    1.9023   -2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.6770   -2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    2.0391    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    0.7004    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -2.6744    3.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -3.1576    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -1.3807    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 22  1  0
 14 13  2  0
  6  5  1  0
 17 16  2  0
 22 29  2  0
 16 14  1  0
 29 27  1  0
 17 18  1  0
 27 25  2  0
 10  8  1  0
 25 24  1  0
  8  6  1  0
 24 23  2  0
 23 22  1  0
  6 19  1  0
 25 26  1  0
 19 18  1  0
 27 28  1  0
 17 10  1  0
  5  3  1  0
 14 15  1  0
  3  4  2  0
  3  2  1  0
 11 12  1  0
  2  1  1  0
 13 11  1  0
  6  7  1  1
  8  9  2  0
 19 20  1  6
 11 10  2  0
 20 21  1  0
 13 37  1  0
 16 39  1  0
 15 38  1  0
 12 36  1  0
  5 33  1  0
  5 34  1  0
 29 47  1  0
 24 44  1  0
 23 43  1  0
 26 45  1  0
 28 46  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 35  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.615   0.470   1.827  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.534   1.394   1.969  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.322   0.814   2.178  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.119  -0.391   2.227  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.254   1.863   2.314  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.654   2.357   0.995  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.318   3.375   1.364  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.726   3.094   0.186  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.028   4.275   0.362  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.446   2.333  -0.851  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.540   2.882  -1.533  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.983   4.161  -1.330  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.248   2.122  -2.461  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.860   0.807  -2.694  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.526   0.017  -3.583  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.773   0.252  -2.025  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.053   1.024  -1.113  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.000   0.407  -0.500  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.001   1.283   0.054  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.680   2.031  -0.993  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.230   1.230  -2.036  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.039   0.440   0.822  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.273   1.003   1.219  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.224   0.255   1.918  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.947  -1.064   2.234  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.871  -1.796   2.922  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.739  -1.642   1.862  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.517  -2.943   2.221  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.792  -0.907   1.154  0.00  0.00           C+0
HETATM   30  H   UNK     0      -4.444  -0.193   0.973  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.527   1.042   1.643  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.745  -0.108   2.747  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.474   1.466   2.976  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.675   2.704   2.883  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.666   3.735   0.524  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.397   4.589  -0.664  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.093   2.565  -2.977  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.243   0.534  -3.989  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.485  -0.778  -2.222  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.990   0.541  -1.661  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.710   1.902  -2.753  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.450   0.677  -2.565  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.508   2.039   0.980  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.168   0.700   2.216  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.455  -2.674   3.029  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.592  -3.158   2.008  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.144  -1.381   0.869  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3   33   34                                             
CONECT    6    5    8   19    7                                             
CONECT    7    6   35                                                       
CONECT    8   10    6    9                                                  
CONECT    9    8                                                            
CONECT   10    8   17   11                                                  
CONECT   11   12   13   10                                                  
CONECT   12   11   36                                                       
CONECT   13   14   11   37                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   38                                                       
CONECT   16   17   14   39                                                  
CONECT   17   16   18   10                                                  
CONECT   18   17   19                                                       
CONECT   19   22    6   18   20                                             
CONECT   20   19   21                                                       
CONECT   21   20   40   41   42                                             
CONECT   22   19   29   23                                                  
CONECT   23   24   22   43                                                  
CONECT   24   25   23   44                                                  
CONECT   25   27   24   26                                                  
CONECT   26   25   45                                                       
CONECT   27   29   25   28                                                  
CONECT   28   27   46                                                       
CONECT   29   22   27   47                                                  
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
CONECT   42   21                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   26                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
   -4.6146    0.4696    1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    1.3941    1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    0.8136    2.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -0.3908    2.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    1.8625    2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    2.3573    0.9945 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3178    3.3750    1.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    3.0940    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    4.2754    0.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    2.3335   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    2.8820   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829    4.1613   -1.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476    2.1215   -2.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    0.8069   -2.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    0.0174   -3.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    0.2518   -2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    1.0240   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001    0.4072   -0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.2834    0.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6798    2.0307   -0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    1.2301   -2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.4399    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    1.0032    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    0.2546    1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471   -1.0640    2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711   -1.7955    2.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -1.6417    1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -2.9428    2.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -0.9074    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437   -0.1933    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275    1.0425    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -0.1083    2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    1.4659    2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    2.7039    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    3.7346    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    4.5893   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    2.5651   -2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    0.5343   -3.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -0.7776   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    0.5408   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    1.9023   -2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.6770   -2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    2.0391    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    0.7004    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -2.6744    3.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -3.1576    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -1.3807    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 22  1  0
 14 13  2  0
  6  5  1  0
 17 16  2  0
 22 29  2  0
 16 14  1  0
 29 27  1  0
 17 18  1  0
 27 25  2  0
 10  8  1  0
 25 24  1  0
  8  6  1  0
 24 23  2  0
 23 22  1  0
  6 19  1  0
 25 26  1  0
 19 18  1  0
 27 28  1  0
 17 10  1  0
  5  3  1  0
 14 15  1  0
  3  4  2  0
  3  2  1  0
 11 12  1  0
  2  1  1  0
 13 11  1  0
  6  7  1  1
  8  9  2  0
 19 20  1  6
 11 10  2  0
 20 21  1  0
 13 37  1  0
 16 39  1  0
 15 38  1  0
 12 36  1  0
  5 33  1  0
  5 34  1  0
 29 47  1  0
 24 44  1  0
 23 43  1  0
 26 45  1  0
 28 46  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 35  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₁₀

Average Mass

406.3430 Da

Monoisotopic Mass

406.09000 Da

IUPAC Name

methyl 2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]acetate

Traditional Name

methyl [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2-methoxy-4-oxo-1-benzopyran-3-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(O[C@](OC([H])([H])[H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@@](O[H])(C2=O)C([H])([H])C(=O)OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C19H18O10/c1-27-15(24)8-18(26)17(25)16-13(23)6-10(20)7-14(16)29-19(18,28-2)9-3-4-11(21)12(22)5-9/h3-7,20-23,26H,8H2,1-2H3/t18-,19+/m0/s1

InChI Key

ZPKRBBYQFOQJRL-RBUKOAKNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Erigeron annuus	JEOL database	Yoo, N. H., et al, J. Nat. Prod. 71, 713 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C2 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

2-O-methylated flavonoids

Alternative Parents

Substituents

2-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavanone
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan
Chromone
Chromane
Benzopyran
1-benzopyran
Benzylether
Aryl alkyl ketone
Catechol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Ketal
Acyloin
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Methyl ester
Tertiary alcohol
Ketone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organooxygen compound
Alcohol
Aldehyde
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.43	ALOGPS
logP	2.21	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.68	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.35 m³·mol⁻¹	ChemAxon
Polarizability	37.65 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

23340692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24850296

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim OS, Kim YS, Jang DS, Yoo NH, Kim JS: Cytoprotection against hydrogen peroxide-induced cell death in cultured mouse mesangial cells by erigeroflavanone, a novel compound from the flowers of Erigeron annuus. Chem Biol Interact. 2009 Aug 14;180(3):414-20. doi: 10.1016/j.cbi.2009.03.021. [PubMed:19557877 ]
Yoo NH, Jang DS, Yoo JL, Lee YM, Kim YS, Cho JH, Kim JS: Erigeroflavanone, a flavanone derivative from the flowers of Erigeron annuus with protein glycation and aldose reductase inhibitory activity. J Nat Prod. 2008 Apr;71(4):713-5. doi: 10.1021/np070489a. Epub 2008 Feb 26. [PubMed:18298080 ]
Yoo, N. H., et al. (2008). Yoo, N. H., et al, J. Nat. Prod. 71, 713 (2008) . J. Nat. Prod..

Showing NP-Card for erigeroflavanone (NP0033699)

MOL for NP0033699 (erigeroflavanone)

3D MOL for NP0033699 (erigeroflavanone)

3D SDF for NP0033699 (erigeroflavanone)

3D-SDF for NP0033699 (erigeroflavanone)

PDB for NP0033699 (erigeroflavanone)

3D PDB for NP0033699 (erigeroflavanone)

SMILES for NP0033699 (erigeroflavanone)

INCHI for NP0033699 (erigeroflavanone)

Structure for NP0033699 (erigeroflavanone)

3D Structure for NP0033699 (erigeroflavanone)