NP-MRD: Showing NP-Card for 2,5,6,7-tetramethoxyflavan (NP0041176)

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Record Information

Version

2.0

Created at

2021-06-20 23:09:11 UTC

Updated at

2021-06-30 00:15:31 UTC

NP-MRD ID

NP0041176

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,5,6,7-tetramethoxyflavan

Provided By

JEOL Database JEOL Logo

Description

2,5,6,7-tetramethoxyflavan is found in Fissistigma latifolium. 2,5,6,7-tetramethoxyflavan was first documented in 2012 (Lan, Y.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101093D          

 46 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101093D          

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M  END
> <DATABASE_ID>
NP0041176

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])[C@]1(OC([H])([H])[H])OC2=C(C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O5/c1-20-16-12-15-14(17(21-2)18(16)22-3)10-11-19(23-4,24-15)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3/t19-/m1/s1

> <INCHI_KEY>
VJRBPZHNRLEEOC-LJQANCHMSA-N

> <FORMULA>
C19H22O5

> <MOLECULAR_WEIGHT>
330.38

> <EXACT_MASS>
330.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.095435191474664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2,5,6,7-tetramethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.835999108

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.042453619935488

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
90.43310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,5,6,7-tetramethoxy-2-phenyl-3,4-dihydro-1-benzopyran

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.4249    3.1621   -1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    2.4102   -2.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    1.1643   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.5388   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -0.7423   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -1.4298   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -0.7895   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -1.4869   -2.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917   -0.7884   -2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.4815   -2.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    1.0874   -3.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    0.7309   -4.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841   -2.8083   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -3.4345    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397   -2.4306    1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -2.1241    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -1.0311    3.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -3.1240    2.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -4.0538    3.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -4.7060    4.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507   -4.4467    3.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -3.5384    2.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -2.8847    2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -1.2532    0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    2.6800   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    3.3301   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    4.1399   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    1.0199    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -1.5367   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -0.1562   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626   -0.1972   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -0.3484   -4.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    1.0653   -4.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    1.2352   -5.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -2.7435    0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -3.4554   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -3.7190   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -4.3526    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623   -1.1815    3.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -0.0931    2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -0.9521    4.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -4.2711    3.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -5.4170    4.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -4.9546    4.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042   -3.3390    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -2.1864    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
  6  5  2  0
 19 20  1  0
  6 13  1  0
 20 21  2  0
  5  4  1  0
 21 22  1  0
 13 14  1  0
 22 23  2  0
 23 18  1  0
 15 18  1  0
  4  3  2  0
  7  8  1  0
 14 15  1  0
  3  2  1  0
  3 10  1  0
 15 16  1  0
 15 24  1  0
 10 11  1  0
 10  7  2  0
  8  9  1  0
  7  6  1  0
 11 12  1  0
  2  1  1  0
  5 24  1  0
 16 17  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
  4 28  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.425   3.162  -1.349  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.570   2.410  -2.031  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.864   1.164  -1.540  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.189   0.539  -0.491  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.563  -0.742  -0.068  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.606  -1.430  -0.693  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.316  -0.790  -1.720  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.350  -1.487  -2.297  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.592  -0.788  -2.204  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.918   0.482  -2.167  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.589   1.087  -3.205  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.976   0.731  -4.444  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.984  -2.808  -0.235  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.857  -3.434   0.572  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.340  -2.431   1.616  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.431  -2.124   2.508  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.174  -1.031   3.381  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.794  -3.124   2.392  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.499  -4.054   3.408  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.519  -4.706   4.104  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.851  -4.447   3.793  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.164  -3.538   2.785  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.146  -2.885   2.087  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.176  -1.253   0.965  0.00  0.00           O+0
HETATM   25  H   UNK     0      -1.405   2.680  -1.428  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.148   3.330  -0.303  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.496   4.140  -1.835  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.636   1.020   0.023  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.388  -1.537  -2.143  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.658  -0.156  -1.311  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.763  -0.197  -3.108  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.036  -0.348  -4.621  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.933   1.065  -4.487  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.525   1.235  -5.245  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.897  -2.744   0.370  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.197  -3.455  -1.094  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.044  -3.719  -0.111  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.232  -4.353   1.041  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.262  -1.182   3.966  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.112  -0.093   2.822  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.015  -0.952   4.076  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.537  -4.271   3.662  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.271  -5.417   4.888  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.645  -4.955   4.335  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.204  -3.339   2.538  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.420  -2.186   1.299  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   10                                                  
CONECT    4    5    3   28                                                  
CONECT    5    6    4   24                                                  
CONECT    6    5   13    7                                                  
CONECT    7    8   10    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   29   30   31                                             
CONECT   10    3   11    7                                                  
CONECT   11   10   12                                                       
CONECT   12   11   32   33   34                                             
CONECT   13    6   14   35   36                                             
CONECT   14   13   15   37   38                                             
CONECT   15   18   14   16   24                                             
CONECT   16   15   17                                                       
CONECT   17   16   39   40   41                                             
CONECT   18   19   23   15                                                  
CONECT   19   18   20   42                                                  
CONECT   20   19   21   43                                                  
CONECT   21   20   22   44                                                  
CONECT   22   21   23   45                                                  
CONECT   23   22   18   46                                                  
CONECT   24   15    5                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
   -0.4249    3.1621   -1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    2.4102   -2.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    1.1643   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.5388   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -0.7423   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -1.4298   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -0.7895   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -1.4869   -2.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917   -0.7884   -2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.4815   -2.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    1.0874   -3.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    0.7309   -4.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841   -2.8083   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -3.4345    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397   -2.4306    1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -2.1241    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -1.0311    3.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -3.1240    2.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -4.0538    3.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -4.7060    4.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507   -4.4467    3.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -3.5384    2.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -2.8847    2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -1.2532    0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    2.6800   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    3.3301   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    4.1399   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    1.0199    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -1.5367   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -0.1562   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626   -0.1972   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -0.3484   -4.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    1.0653   -4.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    1.2352   -5.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -2.7435    0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -3.4554   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -3.7190   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -4.3526    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623   -1.1815    3.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -0.0931    2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -0.9521    4.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -4.2711    3.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -5.4170    4.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -4.9546    4.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042   -3.3390    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -2.1864    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
  6  5  2  0
 19 20  1  0
  6 13  1  0
 20 21  2  0
  5  4  1  0
 21 22  1  0
 13 14  1  0
 22 23  2  0
 23 18  1  0
 15 18  1  0
  4  3  2  0
  7  8  1  0
 14 15  1  0
  3  2  1  0
  3 10  1  0
 15 16  1  0
 15 24  1  0
 10 11  1  0
 10  7  2  0
  8  9  1  0
  7  6  1  0
 11 12  1  0
  2  1  1  0
  5 24  1  0
 16 17  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
  4 28  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₅

Average Mass

330.3800 Da

Monoisotopic Mass

330.14672 Da

IUPAC Name

(2R)-2,5,6,7-tetramethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran

Traditional Name

(2R)-2,5,6,7-tetramethoxy-2-phenyl-3,4-dihydro-1-benzopyran

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C(C([H])=C1[H])[C@]1(OC([H])([H])[H])OC2=C(C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C19H22O5/c1-20-16-12-15-14(17(21-2)18(16)22-3)10-11-19(23-4,24-15)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3/t19-/m1/s1

InChI Key

VJRBPZHNRLEEOC-LJQANCHMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Fissistigma latifolium	JEOL database	Lan, Y.-H., et al, Chem. Pharm. Bull. 60, 280 (2012)

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	3.26	ALOGPS
logP	3.84	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.43 m³·mol⁻¹	ChemAxon
Polarizability	36.1 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

Not Available

References

General References

Lan, Y.-H., et al. (2012). Lan, Y.-H., et al, Chem. Pharm. Bull. 60, 280 (2012). Chem. Pharm. Bull..

Showing NP-Card for 2,5,6,7-tetramethoxyflavan (NP0041176)

MOL for NP0041176 (2,5,6,7-tetramethoxyflavan)

3D MOL for NP0041176 (2,5,6,7-tetramethoxyflavan)

3D SDF for NP0041176 (2,5,6,7-tetramethoxyflavan)

3D-SDF for NP0041176 (2,5,6,7-tetramethoxyflavan)

PDB for NP0041176 (2,5,6,7-tetramethoxyflavan)

3D PDB for NP0041176 (2,5,6,7-tetramethoxyflavan)

SMILES for NP0041176 (2,5,6,7-tetramethoxyflavan)

INCHI for NP0041176 (2,5,6,7-tetramethoxyflavan)

Structure for NP0041176 (2,5,6,7-tetramethoxyflavan)

3D Structure for NP0041176 (2,5,6,7-tetramethoxyflavan)