NP-MRD: Showing NP-Card for 5beta-hydroxybufalin (NP0025853)

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Record Information

Version

2.0

Created at

2021-06-19 17:52:15 UTC

Updated at

2021-06-29 23:51:03 UTC

NP-MRD ID

NP0025853

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5beta-hydroxybufalin

Provided By

JEOL Database JEOL Logo

Description

5beta-hydroxybufalin was first documented in 2001 (Nogawa, T., et al.). Based on a literature review very few articles have been published on 1beta-hydroxybufalin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119523D          

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    2.3626   -2.6069   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -2.0622   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -1.5833   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6414    0.4437   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    2.3734   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291    1.3075    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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  2  1  1  1  0  0  0
  8 16  1  0  0  0  0
 25 24  1  0  0  0  0
  2  3  1  0  0  0  0
 23 22  1  0  0  0  0
  8  9  1  0  0  0  0
 22 21  1  0  0  0  0
 18 19  1  1  0  0  0
 21 20  1  0  0  0  0
  9 10  1  0  0  0  0
  3 20  1  0  0  0  0
 10 11  2  0  0  0  0
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  2 28  1  0  0  0  0
 12 14  1  0  0  0  0
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  3  4  1  0  0  0  0
 12 13  2  0  0  0  0
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  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
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  1 32  1  0  0  0  0
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 29 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025853

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C4=C([H])OC(=O)C([H])=C4[H])C([H])([H])C([H])([H])[C@]32O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-22-9-7-18-19(5-4-15-11-16(25)12-20(26)23(15,18)2)24(22,28)10-8-17(22)14-3-6-21(27)29-13-14/h3,6,13,15-20,25-26,28H,4-5,7-12H2,1-2H3/t15-,16-,17-,18+,19-,20-,22-,23+,24+/m1/s1

> <INCHI_KEY>
IMWIOPJWKFUVSV-YXVUHCRDSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.531

> <EXACT_MASS>
402.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.27431620738706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S,2S,3R,5R,7R,10R,11S,14S,15R)-3,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2H-pyran-2-one

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.9731564306666665

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.374393607558726

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.504113399969015

> <JCHEM_PKA_STRONGEST_BASIC>
0.26901430254909575

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
109.96059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,2S,3R,5R,7R,10R,11S,14S,15R)-3,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 29 63  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.355   1.515   1.950  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.414   0.657   0.654  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.954   0.302   0.155  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.092   1.544  -0.141  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.268   1.161  -0.715  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.103   0.223   0.203  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.614   1.051   1.399  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.252  -0.408  -0.681  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.689  -0.342  -0.193  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.135  -1.111   0.945  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.406  -1.056   1.357  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.395  -0.213   0.663  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.559  -0.177   1.047  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.950   0.510  -0.410  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.607   0.420  -0.806  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.784  -1.845  -1.014  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.320  -1.925  -0.584  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.248  -1.003   0.642  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.925  -1.671   1.719  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.188  -0.643   1.127  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.017  -1.901   1.456  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.429  -1.575   1.927  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.194  -0.667   0.954  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.561  -1.450  -0.331  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.315  -0.600  -1.349  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.595  -0.252  -0.814  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.555   0.683  -1.679  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.217   1.480  -0.414  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.434   1.983   0.154  0.00  0.00           O+0
HETATM   30  H   UNK     0      -2.708   1.085   2.717  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.347   1.622   2.403  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.988   2.526   1.740  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.058  -0.236  -0.795  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.957   2.150   0.760  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.583   2.186  -0.878  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.096   0.691  -1.692  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.838   2.076  -0.925  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.210   0.459   2.099  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.790   1.471   1.983  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.235   1.889   1.061  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.246   0.125  -1.644  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.421  -1.728   1.481  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.763  -1.615   2.212  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.435   1.050  -1.669  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.363  -2.607  -0.480  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.889  -2.062  -2.083  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.326  -1.583  -1.399  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.058  -2.963  -0.355  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.523  -2.547   1.844  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.056  -0.115   2.081  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.070  -2.560   0.583  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.527  -2.480   2.247  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.377  -1.100   2.914  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.983  -2.510   2.077  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.141  -0.407   1.448  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.665  -1.855  -0.813  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.183  -2.308  -0.048  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.487  -1.171  -2.268  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.106  -1.077  -0.725  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.183   1.305  -2.328  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.641   0.444  -2.234  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.657   2.373  -0.704  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.129   1.308   0.000  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   28   23                                             
CONECT    3    2   20    4   33                                             
CONECT    4    5    3   34   35                                             
CONECT    5    4    6   36   37                                             
CONECT    6    8    7   18    5                                             
CONECT    7    6   38   39   40                                             
CONECT    8    6   16    9   41                                             
CONECT    9    8   10   15                                                  
CONECT   10    9   11   42                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9   44                                                  
CONECT   16   17    8   45   46                                             
CONECT   17   18   16   47   48                                             
CONECT   18   17   19   20    6                                             
CONECT   19   18   49                                                       
CONECT   20   21    3   18   50                                             
CONECT   21   22   20   51   52                                             
CONECT   22   23   21   53   54                                             
CONECT   23   22   24    2   55                                             
CONECT   24   25   23   56   57                                             
CONECT   25   27   26   24   58                                             
CONECT   26   25   59                                                       
CONECT   27   25   28   60   61                                             
CONECT   28   27    2   29   62                                             
CONECT   29   28   63                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  134    0
END

RDKit          3D

63 67  0  0  0  0  0  0  0  0999 V2000
   -3.3553    1.5150    1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    0.6573    0.6542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9537    0.3020    0.1546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0921    1.5437   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    1.1612   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    0.2232    0.2029 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6144    1.0510    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -0.4084   -0.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6891   -0.3416   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -1.1107    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057   -1.0559    1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -0.2128    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585   -0.1772    1.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.5101   -0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    0.4197   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -1.8454   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -1.9245   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.0034    0.6418 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9251   -1.6707    1.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -0.6430    1.1269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0166   -1.9009    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -1.5748    1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939   -0.6667    0.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5607   -1.4496   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151   -0.5999   -1.3485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5946   -0.2515   -0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546    0.6826   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    1.4804   -0.4139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4338    1.9832    0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    1.0854    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    1.6221    2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    2.5255    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -0.2364   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566    2.1496    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831    2.1862   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.6909   -1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380    2.0758   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    0.4585    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895    1.4714    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    1.8887    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    0.1251   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -1.7279    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -1.6152    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    1.0497   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -2.6069   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -2.0622   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -1.5833   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -2.9628   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -2.5465    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -0.1150    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -2.5602    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -2.4800    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -1.0997    2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -2.5101    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413   -0.4074    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -1.8545   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1832   -2.3080   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865   -1.1712   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1057   -1.0768   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834    1.3052   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    0.4437   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    2.3734   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291    1.3075    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 16  1  0
  6  8  1  0
  5  4  1  0
 27 25  1  0
  6  7  1  1
 27 28  1  0
 25 26  1  0
  2  1  1  1
  8 16  1  0
 25 24  1  0
  2  3  1  0
 23 22  1  0
  8  9  1  0
 22 21  1  0
 18 19  1  1
 21 20  1  0
  9 10  1  0
  3 20  1  0
 10 11  2  0
 24 23  1  0
 11 12  1  0
  2 28  1  0
 12 14  1  0
  2 23  1  0
 14 15  1  0
 15  9  2  0
  3  4  1  0
 12 13  2  0
 20 18  1  0
 23 55  1  1
  6 18  1  0
  3 33  1  6
 20 50  1  1
  5  6  1  0
 28 29  1  0
 27 60  1  0
 27 61  1  0
 25 58  1  6
 24 56  1  0
 24 57  1  0
 22 53  1  0
 22 54  1  0
 21 51  1  0
 21 52  1  0
  5 36  1  0
  5 37  1  0
  4 34  1  0
  4 35  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 17 47  1  0
 17 48  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
 26 59  1  0
 28 62  1  6
  8 41  1  6
 16 45  1  0
 16 46  1  0
 19 49  1  0
 10 42  1  0
 11 43  1  0
 15 44  1  0
 29 63  1  0
M  END

View in JSmol

Synonyms

Value	Source
1b-Hydroxybufalin	Generator
1Β-hydroxybufalin	Generator

Chemical Formula

C₂₄H₃₄O₅

Average Mass

402.5310 Da

Monoisotopic Mass

402.24062 Da

IUPAC Name

5-[(1S,2S,3R,5R,7R,10R,11S,14S,15R)-3,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2H-pyran-2-one

Traditional Name

5-[(1S,2S,3R,5R,7R,10R,11S,14S,15R)-3,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pyran-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C4=C([H])OC(=O)C([H])=C4[H])C([H])([H])C([H])([H])[C@]32O[H])C1([H])[H]

InChI Identifier

InChI=1S/C24H34O5/c1-22-9-7-18-19(5-4-15-11-16(25)12-20(26)23(15,18)2)24(22,28)10-8-17(22)14-3-6-21(27)29-13-14/h3,6,13,15-20,25-26,28H,4-5,7-12H2,1-2H3/t15-,16-,17-,18+,19-,20-,22-,23+,24+/m1/s1

InChI Key

IMWIOPJWKFUVSV-YXVUHCRDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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

Chinese traditional drug Ch'an Su

Species Where Detected

Species Name	Source	Reference
Bufo gargarizans	KNApSAcK Database	22123792

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	2.02	ALOGPS
logP	1.97	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.5	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	109.96 m³·mol⁻¹	ChemAxon
Polarizability	44.27 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

C00045525

Chemspider ID

9168306

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

Nogawa, T., et al. (2001). Nogawa, T., et al, J. Nat. Prod. 64, 1148 (2001). J. Nat. Prod..

Showing NP-Card for 5beta-hydroxybufalin (NP0025853)

MOL for NP0025853 (5beta-hydroxybufalin)

3D MOL for NP0025853 (5beta-hydroxybufalin)

3D SDF for NP0025853 (5beta-hydroxybufalin)

3D-SDF for NP0025853 (5beta-hydroxybufalin)

PDB for NP0025853 (5beta-hydroxybufalin)

3D PDB for NP0025853 (5beta-hydroxybufalin)

SMILES for NP0025853 (5beta-hydroxybufalin)

INCHI for NP0025853 (5beta-hydroxybufalin)

Structure for NP0025853 (5beta-hydroxybufalin)

3D Structure for NP0025853 (5beta-hydroxybufalin)