NP-MRD: Showing NP-Card for flavumone A (NP0030741)

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Record Information

Version

2.0

Created at

2021-06-19 22:01:19 UTC

Updated at

2021-06-29 23:58:54 UTC

NP-MRD ID

NP0030741

Secondary Accession Numbers

None

Natural Product Identification

Common Name

flavumone A

Provided By

JEOL Database JEOL Logo

Description

Flavumone A belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. flavumone A is found in Campylospermum flavum and Ouratea flava. flavumone A was first documented in 2003 (Mbing, J. N., et al.). Based on a literature review very few articles have been published on Flavumone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100013D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202100013D          

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  2  1  2  0  0  0  0
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  8  9  1  0  0  0  0
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 38 60  1  0  0  0  0
 36 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(O[H])C(O[H])=C(O[H])C3=C2OC(=C3C(=O)C2=C([H])C([H])=C(O[H])C([H])=C2O[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H20O10/c31-16-6-1-14(2-7-16)3-12-20(34)22-26(37)28(39)27(38)24-23(25(36)19-11-10-18(33)13-21(19)35)29(40-30(22)24)15-4-8-17(32)9-5-15/h1-13,31-33,35,37-39H/b12-3+

> <INCHI_KEY>
TUFAFWWOTWVGNM-KGVSQERTSA-N

> <FORMULA>
C30H20O10

> <MOLECULAR_WEIGHT>
540.48

> <EXACT_MASS>
540.105646844

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
54.658901224470526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-[3-(2,4-dihydroxybenzoyl)-4,5,6-trihydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
6.251070981

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.977901013243662

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.171552120690654

> <JCHEM_PKA_STRONGEST_BASIC>
-6.33037786057248

> <JCHEM_POLAR_SURFACE_AREA>
188.89

> <JCHEM_REFRACTIVITY>
145.1736

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-[3-(2,4-dihydroxybenzoyl)-4,5,6-trihydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 37 59  1  0
 38 60  1  0
 36 58  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  O   UNK     0       1.343  -2.643  -3.726  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.135  -1.671  -2.998  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.805  -1.533  -1.680  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.414  -2.596  -1.132  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.079  -2.589   0.181  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.136  -3.786   0.908  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.767  -3.835   2.154  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.352  -2.688   2.674  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.954  -2.779   3.893  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.324  -1.493   1.965  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.693  -1.447   0.717  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.229  -0.615  -3.499  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.114  -0.571  -4.866  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.352  -1.481  -5.790  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.961   0.412  -5.370  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.270   0.438  -6.705  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.519   1.381  -4.540  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.354   2.329  -5.075  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.227   1.358  -3.168  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.607   2.146  -2.034  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.494   3.291  -2.020  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.076   4.426  -1.791  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.950   3.104  -2.295  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.543   1.831  -2.294  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.910   1.690  -2.551  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.688   2.813  -2.801  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.015   2.624  -3.047  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.126   4.084  -2.794  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.763   4.227  -2.535  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.292   5.515  -2.532  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.956   1.596  -0.943  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.874   1.875   0.489  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.887   3.186   0.983  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.809   3.439   2.357  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.709   2.374   3.245  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.628   2.575   4.590  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.683   1.067   2.781  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.764   0.818   1.409  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.237   0.507  -1.346  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.370   0.367  -2.694  0.00  0.00           C+0
HETATM   41  H   UNK     0       1.789  -0.575  -1.181  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.406  -3.555  -1.650  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.682  -4.694   0.518  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.800  -4.765   2.715  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.300  -1.904   4.134  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.786  -0.594   2.359  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.699  -0.507   0.172  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.843  -2.182  -5.297  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.777  -0.321  -7.085  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.390   2.125  -6.033  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.968   0.932  -2.093  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.367   0.703  -2.555  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.427   3.489  -3.212  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.725   4.970  -2.981  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.341   5.495  -2.284  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.936   4.037   0.309  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.820   4.466   2.707  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.681   3.529   4.766  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.600   0.241   3.483  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.744  -0.214   1.065  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   12    1    3                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   43                                                  
CONECT    7    6    8   44                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   45                                                       
CONECT   10    8   11   46                                                  
CONECT   11   10    5   47                                                  
CONECT   12   13    2   40                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   48                                                       
CONECT   15   16   17   13                                                  
CONECT   16   15   49                                                       
CONECT   17   18   15   19                                                  
CONECT   18   17   50                                                       
CONECT   19   20   40   17                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25   51                                                  
CONECT   25   24   26   52                                                  
CONECT   26   27   25   28                                                  
CONECT   27   26   53                                                       
CONECT   28   26   29   54                                                  
CONECT   29   30   28   23                                                  
CONECT   30   29   55                                                       
CONECT   31   32   20   39                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34   56                                                  
CONECT   34   33   35   57                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35   58                                                       
CONECT   37   35   38   59                                                  
CONECT   38   37   32   60                                                  
CONECT   39   31   40                                                       
CONECT   40   19   12   39                                                  
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   18                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   30                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

RDKit          3D

60 64  0  0  0  0  0  0  0  0999 V2000
    1.3432   -2.6428   -3.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -1.6709   -2.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -1.5328   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -2.5965   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5889    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -3.7863    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669   -3.8349    2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -2.6885    2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -2.7788    3.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -1.4934    1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -1.4472    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -0.6152   -3.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -0.5712   -4.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -1.4809   -5.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    0.4118   -5.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    0.4383   -6.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    1.3805   -4.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    2.3287   -5.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    1.3584   -3.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    2.1460   -2.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    3.2911   -2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    4.4259   -1.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    3.1044   -2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430    1.8313   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099    1.6896   -2.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6880    2.8135   -2.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0151    2.6239   -3.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    4.0843   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627    4.2266   -2.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924    5.5151   -2.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    1.5958   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    1.8747    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    3.1863    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    3.4386    2.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    2.3744    3.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    2.5747    4.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.0667    2.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    0.8183    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367    0.5066   -1.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    0.3669   -2.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -0.5746   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   -3.5546   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -4.6943    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.7648    2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -1.9038    4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -0.5938    2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -0.5073    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -2.1824   -5.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -0.3209   -7.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899    2.1251   -6.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    0.9324   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3673    0.7034   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4267    3.4889   -3.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251    4.9698   -2.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    5.4948   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    4.0375    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    4.4663    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    3.5285    4.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    0.2412    3.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -0.2142    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 19 20  1  0
 29 30  1  0
 12 13  2  0
 17 18  1  0
 31 32  1  0
 13 14  1  0
 40 19  2  0
 15 16  1  0
 20 21  1  0
 12  2  1  0
  2  1  2  0
 21 23  1  0
  2  3  1  0
 15 17  2  0
  3  4  2  0
 21 22  2  0
  4  5  1  0
 17 19  1  0
  5  6  2  0
 23 24  2  0
  6  7  1  0
 13 15  1  0
  7  8  2  0
 24 25  1  0
  8 10  1  0
 40 12  1  0
 10 11  2  0
 11  5  1  0
 25 26  2  0
  8  9  1  0
 20 31  2  0
 32 33  2  0
 26 28  1  0
 33 34  1  0
 31 39  1  0
 34 35  2  0
 28 29  2  0
 35 37  1  0
 29 23  1  0
 37 38  2  0
 38 32  1  0
 39 40  1  0
 35 36  1  0
 24 51  1  0
 25 52  1  0
 28 54  1  0
 27 53  1  0
 30 55  1  0
 18 50  1  0
 14 48  1  0
 16 49  1  0
  3 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
 10 46  1  0
 11 47  1  0
  9 45  1  0
 33 56  1  0
 34 57  1  0
 37 59  1  0
 38 60  1  0
 36 58  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₀O₁₀

Average Mass

540.4800 Da

Monoisotopic Mass

540.10565 Da

IUPAC Name

(2E)-1-[3-(2,4-dihydroxybenzoyl)-4,5,6-trihydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

(2E)-1-[3-(2,4-dihydroxybenzoyl)-4,5,6-trihydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(O[H])C(O[H])=C(O[H])C3=C2OC(=C3C(=O)C2=C([H])C([H])=C(O[H])C([H])=C2O[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C30H20O10/c31-16-6-1-14(2-7-16)3-12-20(34)22-26(37)28(39)27(38)24-23(25(36)19-11-10-18(33)13-21(19)35)29(40-30(22)24)15-4-8-17(32)9-5-15/h1-13,31-33,35,37-39H/b12-3+

InChI Key

TUFAFWWOTWVGNM-KGVSQERTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Campylospermum flavum	LOTUS Database	35616633
Ouratea flava	JEOL database	Mbing, J. N., et al., Phytochemistry 63, 427 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2'-hydroxychalcone
2-phenylbenzofuran
Phenylbenzofuran
Aryl-phenylketone
Hydroxycinnamic acid or derivatives
Benzofuran
Benzoyl
Resorcinol
Styrene
3-aroylfuran
Aryl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Acryloyl-group
Vinylogous acid
Alpha,beta-unsaturated ketone
Furan
Enone
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
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	4.24	ALOGPS
logP	6.25	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	188.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	145.17 m³·mol⁻¹	ChemAxon
Polarizability	54.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

12096478

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mbing, J. N., et al. (2003). Mbing, J. N., et al., Phytochemistry 63, 427 (2003) . Phytochem..

Showing NP-Card for flavumone A (NP0030741)

MOL for NP0030741 (flavumone A)

3D MOL for NP0030741 (flavumone A)

3D SDF for NP0030741 (flavumone A)

3D-SDF for NP0030741 (flavumone A)

PDB for NP0030741 (flavumone A)

3D PDB for NP0030741 (flavumone A)

SMILES for NP0030741 (flavumone A)

INCHI for NP0030741 (flavumone A)

Structure for NP0030741 (flavumone A)

3D Structure for NP0030741 (flavumone A)