NP-MRD: Showing NP-Card for Bismurrayafoline D (NP0067005)

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Record Information

Version

2.0

Created at

2022-04-28 11:12:43 UTC

Updated at

2022-04-28 11:12:43 UTC

NP-MRD ID

NP0067005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bismurrayafoline D

Description

Bismurrayafoline D belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Bismurrayafoline D is found in Murraya euchrestifolia. Based on a literature review very few articles have been published on Bismurrayafoline D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282213122D          

 54 59  0  0  0  0            999 V2000
   -4.0949   -3.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7600   -2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -3.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -4.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   -5.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -5.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -6.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -6.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2573   -6.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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  9 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
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  4 19  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
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 28 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 37 38  1  0  0  0  0
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  1 53  1  0  0  0  0
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M  END

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
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  -13.5506   -0.4556    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
M  END


  Mrv1652304282213122D          

 54 59  0  0  0  0            999 V2000
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    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -3.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -4.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393   -4.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942   -5.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012   -5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561   -6.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -6.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2744   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   -3.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -4.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6761   -5.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
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 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 28 36  2  0  0  0  0
 36 37  1  0  0  0  0
 25 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 41 48  1  0  0  0  0
 32 49  1  0  0  0  0
 49 50  1  0  0  0  0
 26 51  1  0  0  0  0
 21 52  1  0  0  0  0
  1 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C\C=C(/C)CCC=C(C)C)C2=C(C=C1)C1=C(N2)C(O)=C(C(C)=C1)C1=C(O)C2=C(C=C1C)C1=C(N2)C(C\C=C(/C)CCC=C(C)C)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H56N2O4/c1-27(2)13-11-15-29(5)17-19-35-39(53-9)23-21-33-37-25-31(7)41(47(51)45(37)49-43(33)35)42-32(8)26-38-34-22-24-40(54-10)36(44(34)50-46(38)48(42)52)20-18-30(6)16-12-14-28(3)4/h13-14,17-18,21-26,49-52H,11-12,15-16,19-20H2,1-10H3/b29-17+,30-18+

> <INCHI_KEY>
YBPCZVAPCCHDDP-YAGSLNJISA-N

> <FORMULA>
C48H56N2O4

> <MOLECULAR_WEIGHT>
724.986

> <EXACT_MASS>
724.424008291

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
88.19713484731375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,8'-bis[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7,7'-dimethoxy-3,3'-dimethyl-9H,9'H-[2,2'-bicarbazole]-1,1'-diol

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
12.736683077333335

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.944658090395153

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.129115928522113

> <JCHEM_PKA_STRONGEST_BASIC>
-4.535882310258954

> <JCHEM_POLAR_SURFACE_AREA>
90.5

> <JCHEM_REFRACTIVITY>
229.08400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,8'-bis[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7,7'-dimethoxy-3,3'-dimethyl-9H,9'H-[2,2'-bicarbazole]-1,1'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -7.644  -7.401   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.805  -5.869   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.559  -4.964   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.152  -5.590   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.991  -7.122   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.237  -8.027   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.076  -9.559   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.322 -10.464   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.161 -11.995   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.407 -12.901   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.814 -12.274   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.059 -13.179   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.466 -12.553   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.712 -13.458   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.627 -11.021   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.754 -12.622   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -3.485  -7.442   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.715  -6.108   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.745  -4.964   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.269  -3.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.763  -3.179   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.732  -4.324   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.208  -5.788   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.178  -6.933   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.774  -4.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.250  -2.539   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.756  -2.219   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.787  -3.363   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.327  -3.363   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.357  -2.219   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.863  -2.539   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.339  -4.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.309  -5.148   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.802  -4.828   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       4.557  -5.733   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.311  -4.828   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.804  -5.148   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.328  -6.612   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.785  -6.612   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.291  -6.933   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.767  -8.397   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.273  -8.717   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.749 -10.182   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.256 -10.502   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.731 -11.967   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.238 -12.287   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.701 -13.111   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.736  -9.542   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.846  -4.324   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.322  -5.788   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.219  -1.394   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.287  -1.715   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.890  -8.306   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.729  -9.837   0.000  0.00  0.00           C+0
CONECT    1    2    6   53                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18    4   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   52                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   22   26   37                                                  
CONECT   26   25   27   51                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   49                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   28   37                                                  
CONECT   37   36   25   38                                                  
CONECT   38   37                                                            
CONECT   39   33   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   41                                                            
CONECT   49   32   50                                                       
CONECT   50   49                                                            
CONECT   51   26                                                            
CONECT   52   21                                                            
CONECT   53    1   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₅₆N₂O₄

Average Mass

724.9860 Da

Monoisotopic Mass

724.42401 Da

IUPAC Name

8,8'-bis[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7,7'-dimethoxy-3,3'-dimethyl-9H,9'H-[2,2'-bicarbazole]-1,1'-diol

Traditional Name

8,8'-bis[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7,7'-dimethoxy-3,3'-dimethyl-9H,9'H-[2,2'-bicarbazole]-1,1'-diol

CAS Registry Number

Not Available

SMILES

COC1=C(C\C=C(/C)CCC=C(C)C)C2=C(C=C1)C1=C(N2)C(O)=C(C(C)=C1)C1=C(O)C2=C(C=C1C)C1=C(N2)C(C\C=C(/C)CCC=C(C)C)=C(OC)C=C1

InChI Identifier

InChI=1S/C48H56N2O4/c1-27(2)13-11-15-29(5)17-19-35-39(53-9)23-21-33-37-25-31(7)41(47(51)45(37)49-43(33)35)42-32(8)26-38-34-22-24-40(54-10)36(44(34)50-46(38)48(42)52)20-18-30(6)16-12-14-28(3)4/h13-14,17-18,21-26,49-52H,11-12,15-16,19-20H2,1-10H3/b29-17+,30-18+

InChI Key

YBPCZVAPCCHDDP-YAGSLNJISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Murraya euchrestifolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Aromatic monoterpenoid
Hydroxyindole
Monoterpenoid
Indole
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Ether
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
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	8.48	ALOGPS
logP	12.74	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.5 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	229.08 m³·mol⁻¹	ChemAxon
Polarizability	88.2 Å³	ChemAxon
Number of Rings	6	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

C00024691

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

15715333

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bismurrayafoline D (NP0067005)

MOL for NP0067005 (Bismurrayafoline D)

3D MOL for NP0067005 (Bismurrayafoline D)

3D SDF for NP0067005 (Bismurrayafoline D)

3D-SDF for NP0067005 (Bismurrayafoline D)

PDB for NP0067005 (Bismurrayafoline D)

3D PDB for NP0067005 (Bismurrayafoline D)

SMILES for NP0067005 (Bismurrayafoline D)

INCHI for NP0067005 (Bismurrayafoline D)

Structure for NP0067005 (Bismurrayafoline D)

3D Structure for NP0067005 (Bismurrayafoline D)