NP-MRD: Showing NP-Card for cannflavin A (NP0039342)

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Record Information

Version

2.0

Created at

2021-06-20 21:48:09 UTC

Updated at

2021-06-30 00:12:37 UTC

NP-MRD ID

NP0039342

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cannflavin A

Provided By

JEOL Database JEOL Logo

Description

cannflavin A is found in Cannabis sativa. cannflavin A was first documented in 2010 (Ibrahim, A. K.,et al.). Based on a literature review very few articles have been published on Cannflavin a.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


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  Mrv1652306202123483D          

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  3  4  2  0  0  0  0
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  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
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 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 12 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039342

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=C([H])C(=O)C2=C(O1)C([H])=C(O[H])C(=C2O[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3/b16-8+

> <INCHI_KEY>
MWGFICMOCSIQMV-LZYBPNLTSA-N

> <FORMULA>
C26H28O6

> <MOLECULAR_WEIGHT>
436.504

> <EXACT_MASS>
436.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.01520714899773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.937299142333334

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.973883111884146

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.391194509446405

> <JCHEM_PKA_STRONGEST_BASIC>
-4.774154462220379

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
127.4225

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cannflavin A

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 12 38  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      -6.596  -2.286   3.661  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.033  -3.260   4.533  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.672  -3.228   4.695  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.791  -2.321   4.102  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.407  -2.393   4.356  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.493  -1.429   3.710  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.495  -0.842   4.385  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.371   0.116   3.684  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.301   0.675   4.254  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.077   0.380   2.268  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.840   1.282   1.510  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.902   1.957   2.059  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.535   1.521   0.159  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.327   2.527  -0.652  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.302   1.861  -1.586  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.418   2.016  -2.921  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.612   2.979  -3.752  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.442   1.198  -3.693  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.825   0.154  -4.639  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.024  -0.893  -3.909  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.725  -1.215  -4.067  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.225  -0.578  -5.043  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.101  -2.299  -3.225  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.535   0.805  -0.404  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.888   0.929  -1.719  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.304  -0.080   0.350  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.995  -0.293   1.690  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.783  -1.181   2.377  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.921  -3.402   5.204  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.796  -4.310   5.800  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.155  -4.213   5.542  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.992  -5.117   6.139  0.00  0.00           O+0
HETATM   33  H   UNK     0      -7.677  -2.450   3.631  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.422  -1.272   4.038  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.213  -2.401   2.641  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.156  -1.541   3.442  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.282  -1.018   5.431  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.990   1.692   3.003  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.887   3.205   0.003  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.612   3.169  -1.177  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.970   1.157  -1.087  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.066   3.711  -3.153  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.271   3.549  -4.415  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.887   2.438  -4.367  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.070   1.882  -4.278  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.127   0.689  -3.002  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.641  -0.358  -5.164  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.243   0.660  -5.415  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.601  -1.444  -3.165  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.622  -1.336  -5.728  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.232   0.203  -5.654  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.066  -0.125  -4.509  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.807  -2.728  -2.506  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.261  -3.112  -3.862  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.746  -1.899  -2.657  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.079   1.109  -2.232  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.132  -0.609  -0.114  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.856  -3.502   5.401  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.421  -5.091   6.456  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.886  -4.877   5.827  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   31                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6   29                                                  
CONECT    6    5    7   28                                                  
CONECT    7    8    6   37                                                  
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10    8   27   11                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11   38                                                       
CONECT   13   14   11   24                                                  
CONECT   14   13   15   39   40                                             
CONECT   15   14   16   41                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   42   43   44                                             
CONECT   18   16   19   45   46                                             
CONECT   19   18   20   47   48                                             
CONECT   20   19   21   49                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   50   51   52                                             
CONECT   23   21   53   54   55                                             
CONECT   24   26   25   13                                                  
CONECT   25   24   56                                                       
CONECT   26   24   27   57                                                  
CONECT   27   28   10   26                                                  
CONECT   28   27    6                                                       
CONECT   29    5   30   58                                                  
CONECT   30   29   31   59                                                  
CONECT   31   32   30    3                                                  
CONECT   32   31   60                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    7                                                            
CONECT   38   12                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   32                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
   -6.5956   -2.2857    3.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0332   -3.2599    4.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -3.2278    4.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -2.3208    4.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -2.3927    4.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -1.4293    3.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -0.8422    4.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.1163    3.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.6751    4.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.3795    2.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    1.2820    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    1.9572    2.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348    1.5208    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    2.5274   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    1.8607   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.0161   -2.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    2.9786   -3.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417    1.1979   -3.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    0.1544   -4.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236   -0.8925   -3.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -1.2149   -4.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -0.5784   -5.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -2.2989   -3.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    0.8048   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    0.9287   -1.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -0.0802    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -0.2930    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -1.1809    2.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210   -3.4018    5.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -4.3104    5.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -4.2132    5.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919   -5.1167    6.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6771   -2.4495    3.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224   -1.2725    4.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2131   -2.4007    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563   -1.5407    3.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -1.0184    5.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901    1.6923    3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    3.2048    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    3.1692   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    1.1568   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    3.7105   -3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    3.5489   -4.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    2.4385   -4.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    1.8820   -4.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    0.6892   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -0.3584   -5.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    0.6598   -5.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007   -1.4435   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -1.3357   -5.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316    0.2028   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -0.1245   -4.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -2.7280   -2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -3.1120   -3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -1.8994   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    1.1092   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.6086   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -3.5015    5.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -5.0907    6.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8863   -4.8772    5.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4  5  1  0
  6  5  1  0
 26 24  2  0
  8  9  2  0
 27 28  1  0
 31 32  1  0
 10  8  1  0
  3  2  1  0
  8  7  1  0
  2  1  1  0
  7  6  2  0
 24 25  1  0
  6 28  1  0
 13 14  1  0
 27 10  2  0
 14 15  1  0
 15 16  2  0
  5 29  2  0
 16 18  1  0
 13 11  2  0
 18 19  1  0
 29 30  1  0
 19 20  1  0
 11 10  1  0
 20 21  2  3
 30 31  2  0
 21 22  1  0
 24 13  1  0
 21 23  1  0
 31  3  1  0
 16 17  1  0
 27 26  1  0
 11 12  1  0
 26 57  1  0
  7 37  1  0
 29 58  1  0
 30 59  1  0
  4 36  1  0
 32 60  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 25 56  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
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 22 50  1  0
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 23 53  1  0
 23 54  1  0
 23 55  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 12 38  1  0
M  END

View in JSmol

Synonyms

Value	Source
Cannflavin	MeSH
Cannflavin b	MeSH
Canniflavone 2	PhytoBank

Chemical Formula

C₂₆H₂₈O₆

Average Mass

436.5040 Da

Monoisotopic Mass

436.18859 Da

IUPAC Name

6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Traditional Name

cannflavin A

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=C([H])C(=O)C2=C(O1)C([H])=C(O[H])C(=C2O[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3/b16-8+

InChI Key

MWGFICMOCSIQMV-LZYBPNLTSA-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
Cannabis indica	KNApSAcK Database	22123792
Cannabis sativa	JEOL database	Ibrahim, A. K.,et al, Phytochemistry 71, 1014 (2010)

Chemical Taxonomy

Classification

Not classified

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	5.26	ALOGPS
logP	5.94	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	127.42 m³·mol⁻¹	ChemAxon
Polarizability	48.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

C00004035

Chemspider ID

8247235

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ibrahim, A. K.,et al. (2010). Ibrahim, A. K.,et al, Phytochemistry 71, 1014 (2010). Phytochem..

Showing NP-Card for cannflavin A (NP0039342)

MOL for NP0039342 (cannflavin A)

3D MOL for NP0039342 (cannflavin A)

3D SDF for NP0039342 (cannflavin A)

3D-SDF for NP0039342 (cannflavin A)

PDB for NP0039342 (cannflavin A)

3D PDB for NP0039342 (cannflavin A)

SMILES for NP0039342 (cannflavin A)

INCHI for NP0039342 (cannflavin A)

Structure for NP0039342 (cannflavin A)

3D Structure for NP0039342 (cannflavin A)