NP-MRD: Showing NP-Card for Isocubebin (NP0001741)

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Record Information

Version

2.0

Created at

2020-10-07 23:58:45 UTC

Updated at

2020-11-24 22:27:36 UTC

NP-MRD ID

NP0001741

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isocubebin

Description

Isocubebin is found in Daphne feddei. Based on a literature review very few articles have been published on (2H-1,3-benzodioxol-5-yl)[(3R,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]oxolan-3-yl]methanol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310082001582D          

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M  END

NP0001741
     RDKit          3D

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M  END


  Mrv1652310082001582D          

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M  END
> <DATABASE_ID>
NP0001741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])(C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H])[C@@]1([H])C([H])([H])OC([H])([H])[C@]1([H])C([H])([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c21-20(13-2-4-17-19(7-13)26-11-24-17)15-9-22-8-14(15)5-12-1-3-16-18(6-12)25-10-23-16/h1-4,6-7,14-15,20-21H,5,8-11H2/t14-,15-,20?/m0/s1

> <INCHI_KEY>
DQAKTWJMKAIIDV-HGUAOMBGSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.374

> <EXACT_MASS>
356.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59006607255173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2H-1,3-benzodioxol-5-yl)[(3R,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]oxolan-3-yl]methanol

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.4742504250000006

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.07890619130875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2016864319215506

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
91.83920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2H-1,3-benzodioxol-5-yl[(3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methanol

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001741
     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
   -1.8842   -2.3310   -1.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -0.9551   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761   -0.4214   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442    0.7653   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4156    1.2908   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.6254    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -0.5715    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824   -1.0673    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434   -0.9889    2.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7652    0.1261    2.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9499    0.9012    1.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -0.7291   -0.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7445   -1.3310   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -0.2990   -2.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    0.8413   -2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    0.7318   -0.6615 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9582    1.1810    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    0.5141    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -0.6152    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -1.2309    1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -0.7827    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    0.3493   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    0.9811   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.5951   -0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -0.0918    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707   -1.2030    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -2.4701   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -0.4919   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    1.3244   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    2.2203   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -2.0188    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7173   -0.2247    3.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    0.6262    3.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864   -1.0850    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -1.8878   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -2.0810   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    0.7613   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    1.7679   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    1.3026   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    2.2743    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    1.0737    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -1.0496    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -2.1192    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    1.8749   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7077   -0.4008   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975    0.5050    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  8  3  1  0
 16 12  1  0
 23 18  1  0
 11  6  1  0
 26 21  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  1
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  6
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
M  END

HEADER    PROTEIN                                 08-OCT-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-20         0                                  
HETATM    1  H   UNK     0      10.043  -2.042   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       9.723  -0.536   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.259  -0.060   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       8.579  -1.566   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       7.114  -1.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.434  -2.597   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       8.465  -3.741   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       6.290  -3.627   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.825  -3.151   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.920  -4.397   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.825  -5.643   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       3.717  -6.713   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       5.093  -7.160   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0       6.290  -5.167   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.505  -1.645   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       3.040  -1.169   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       5.649  -0.614   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       5.329   0.892   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       7.938   1.446   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       6.742   0.477   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       8.969   2.591   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      10.246   1.730   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      10.397   3.168   0.000  0.00  0.00           H+0
HETATM   24  O   UNK     0       8.199   3.925   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.692   3.604   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       6.166   5.052   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.198   3.977   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       5.240   2.912   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       3.717   0.881   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.471  -0.055   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       1.885  -0.095   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      -2.533   3.566   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.533   2.120   0.000  0.00  0.00           H+0
HETATM   42  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       2.530   5.923   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0       4.062   5.140   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   19                                             
CONECT    4    3                                                            
CONECT    5    3    6   17                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11    8                                                       
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    5   18                                                  
CONECT   18   17                                                            
CONECT   19    3   20   21   28                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   19   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   45                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   36                                                       
CONECT   43   37   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   33   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    NP0001741
HETATM    1  O1  UNL     1      -1.884  -2.331  -1.481  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.644  -0.955  -1.304  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.776  -0.421  -0.534  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.344   0.765  -0.936  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.416   1.291  -0.225  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.908   0.625   0.880  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.344  -0.572   1.296  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.282  -1.067   0.570  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.043  -0.989   2.412  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.765   0.126   2.945  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.950   0.901   1.774  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.307  -0.729  -0.627  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.745  -1.331  -1.525  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.490  -0.299  -2.062  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.696   0.841  -2.027  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.058   0.732  -0.661  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.958   1.181   0.438  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.266   0.514   0.500  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.402  -0.615   1.274  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.645  -1.231   1.316  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.750  -0.783   0.632  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.607   0.349  -0.142  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.380   0.981  -0.201  1.00  0.00           C  
HETATM   24  O5  UNL     1       5.856   0.595  -0.726  1.00  0.00           O  
HETATM   25  C20 UNL     1       6.854  -0.092   0.045  1.00  0.00           C  
HETATM   26  O6  UNL     1       6.071  -1.203   0.507  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.607  -2.470  -2.114  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.635  -0.492  -2.308  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.991   1.324  -1.799  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.841   2.220  -0.561  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.859  -2.019   0.927  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.717  -0.225   3.377  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.109   0.626   3.668  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.286  -1.085   0.400  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.298  -1.888  -2.397  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.360  -2.081  -0.995  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.105   0.761  -2.789  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.264   1.768  -2.086  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.886   1.303  -0.592  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.160   2.274   0.357  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.423   1.074   1.419  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.584  -1.050   1.860  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.742  -2.119   1.928  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.288   1.875  -0.817  1.00  0.00           H  
HETATM   45  H19 UNL     1       7.708  -0.401  -0.555  1.00  0.00           H  
HETATM   46  H20 UNL     1       7.098   0.505   0.941  1.00  0.00           H  
CONECT    1    2   27
CONECT    2    3   12   28
CONECT    3    4    4    8
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   11
CONECT    7    8    8    9
CONECT    8   31
CONECT    9   10
CONECT   10   11   32   33
CONECT   12   13   16   34
CONECT   13   14   35   36
CONECT   14   15
CONECT   15   16   37   38
CONECT   16   17   39
CONECT   17   18   40   41
CONECT   18   19   19   23
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22   26
CONECT   22   23   23   24
CONECT   23   44
CONECT   24   25
CONECT   25   26   45   46
END

NP0001741
     RDKit          3D

46 50  0  0  0  0  0  0  0  0999 V2000
   -1.8842   -2.3310   -1.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -0.9551   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  3  1  0
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 11  6  1  0
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  1 27  1  0
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 25 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₆

Average Mass

356.3740 Da

Monoisotopic Mass

356.12599 Da

IUPAC Name

(2H-1,3-benzodioxol-5-yl)[(3R,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]oxolan-3-yl]methanol

Traditional Name

2H-1,3-benzodioxol-5-yl[(3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methanol

CAS Registry Number

Not Available

SMILES

[H]OC([H])(C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H])[C@@]1([H])C([H])([H])OC([H])([H])[C@]1([H])C([H])([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H]

InChI Identifier

InChI=1S/C20H20O6/c21-20(13-2-4-17-19(7-13)26-11-24-17)15-9-22-8-14(15)5-12-1-3-16-18(6-12)25-10-23-16/h1-4,6-7,14-15,20-21H,5,8-11H2/t14-,15-,20?/m0/s1

InChI Key

DQAKTWJMKAIIDV-HGUAOMBGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600Mz MHz, Methanol(Solvent-Peak), experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600Mz, Methanol(Solvent-Peak), simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-10-07	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Daphne feddei	LOTUS Database	35616633

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	2.38	ALOGPS
logP	2.47	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.84 m³·mol⁻¹	ChemAxon
Polarizability	36.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isocubebin (NP0001741)

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3D Structure for NP0001741 (Isocubebin)