NP-MRD: Showing NP-Card for harrpernoid B (NP0040283)

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Record Information

Version

2.0

Created at

2021-06-20 22:29:13 UTC

Updated at

2021-06-30 00:14:06 UTC

NP-MRD ID

NP0040283

Secondary Accession Numbers

None

Natural Product Identification

Common Name

harrpernoid B

Provided By

JEOL Database JEOL Logo

Description

Harrpernoid B belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. harrpernoid B is found in Harrisonia perforata. harrpernoid B was first documented in 2011 (Yan, X.-H., et al.). Based on a literature review very few articles have been published on Harrpernoid B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100293D          

 60 65  0  0  0  0            999 V2000
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   -3.3842    0.4601   -0.3685 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100293D          

 60 65  0  0  0  0            999 V2000
   -4.0729   -0.1053   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040283

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C2=C3C([H])([H])[C@@]4(O[C@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C4([H])[H])[C@]1(OC(=O)C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O7/c1-22(2)17(24(4)9-6-18(26)31-24)12-25(32-22)11-15-16(30-25)5-8-23(3)19(15)21(27)29-20(23)14-7-10-28-13-14/h6-7,9-10,13,16-17,20H,5,8,11-12H2,1-4H3/t16-,17+,20+,23-,24+,25-/m1/s1

> <INCHI_KEY>
NLZOZIDVBHFMTL-QTQSUMELSA-N

> <FORMULA>
C25H28O7

> <MOLECULAR_WEIGHT>
440.492

> <EXACT_MASS>
440.183503242

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.419342644415934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S,6'R,9'R,10'R)-10'-(furan-3-yl)-5,5,9'-trimethyl-4-[(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]-5',11'-dioxaspiro[oxolane-2,4'-tricyclo[7.3.0.0^{2,6}]dodecan]-1'-en-12'-one

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.5754163466666666

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.861988110654103

> <JCHEM_POLAR_SURFACE_AREA>
84.2

> <JCHEM_REFRACTIVITY>
113.9448

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6'R,9'R,10'R)-10'-(furan-3-yl)-5,5,9'-trimethyl-4-[(2S)-2-methyl-5-oxofuran-2-yl]-5',11'-dioxaspiro[oxolane-2,4'-tricyclo[7.3.0.0^{2,6}]dodecan]-1'-en-12'-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  2  1  1  6
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 25 55  1  1
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  3 36  1  0
  3 37  1  0
  3 38  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      -4.073  -0.105  -1.614  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.384   0.460  -0.369  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.404   1.990  -0.409  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.991   0.073  -0.486  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.656  -0.826   0.580  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.697  -1.916   0.084  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.581  -1.188   0.293  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.659  -1.069  -0.488  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.060  -1.916  -1.629  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.348  -2.636  -2.299  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.411  -1.760  -1.768  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.923  -0.996  -0.649  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.204  -0.301  -0.980  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.752  -0.038  -2.270  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.940   0.622  -2.066  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.169   0.781  -0.739  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.122   0.217  -0.087  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.761  -0.082  -0.252  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.573   1.108  -1.224  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.763   0.424   1.207  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.338   0.797   1.670  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.407  -0.410   1.553  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.979  -0.073   1.613  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.975  -1.346   1.114  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.868  -0.109   0.989  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.373  -0.381   1.216  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.248   0.862   1.045  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.626  -0.972   2.565  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.198  -2.169   2.470  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.354  -2.448   1.046  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.840  -3.462   0.583  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.856  -1.401   0.331  0.00  0.00           O+0
HETATM   33  H   UNK     0      -4.011  -1.199  -1.642  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.122   0.191  -1.683  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.568   0.244  -2.523  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.842   2.410   0.434  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.416   2.398  -0.387  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.908   2.360  -1.314  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.723  -2.803   0.725  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.886  -2.195  -0.956  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.141  -1.727   0.145  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.328  -0.303  -3.229  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.700   1.020  -2.724  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.173   0.264   0.993  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.340   1.874  -1.061  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.597   1.589  -1.093  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.633   0.801  -2.274  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.424   1.292   1.314  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.157  -0.352   1.877  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.361   1.141   2.711  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.945   1.641   1.091  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.603  -1.081   2.400  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.894  -1.699   2.147  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.351  -2.164   0.488  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.547   0.591   1.777  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.892   1.696   1.659  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.289   0.657   1.325  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.290   1.184   0.001  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.380  -0.481   3.496  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.508  -2.843   3.248  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4   25    1    3                                             
CONECT    3    2   36   37   38                                             
CONECT    4    2    5                                                       
CONECT    5   24   23    6    4                                             
CONECT    6    5    7   39   40                                             
CONECT    7   22    6    8                                                  
CONECT    8   18    9    7                                                  
CONECT    9   10    8   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   13   11   18   41                                             
CONECT   13   14   12   17                                                  
CONECT   14   15   13   42                                                  
CONECT   15   16   14   43                                                  
CONECT   16   15   17                                                       
CONECT   17   13   16   44                                                  
CONECT   18    8   19   12   20                                             
CONECT   19   18   45   46   47                                             
CONECT   20   21   18   48   49                                             
CONECT   21   22   20   50   51                                             
CONECT   22    7   21   23   52                                             
CONECT   23   22    5                                                       
CONECT   24   25    5   53   54                                             
CONECT   25    2   24   26   55                                             
CONECT   26   28   32   25   27                                             
CONECT   27   26   56   57   58                                             
CONECT   28   26   29   59                                                  
CONECT   29   28   30   60                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30                                                            
CONECT   32   30   26                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41   12                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   17                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

RDKit          3D

60 65  0  0  0  0  0  0  0  0999 V2000
   -4.0729   -0.1053   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    0.4601   -0.3685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4036    1.9903   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    0.0729   -0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -0.8262    0.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6968   -1.9156    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -1.1880    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.0693   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -1.9164   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -2.6360   -2.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -1.7596   -1.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -0.9960   -0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2042   -0.3010   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -0.0382   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    0.6215   -2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691    0.7814   -0.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    0.2169   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -0.0823   -0.2519 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5727    1.1080   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    0.4241    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    0.7970    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -0.4101    1.5526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9788   -0.0732    1.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754   -1.3463    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678   -0.1092    0.9891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3728   -0.3813    1.2165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2481    0.8621    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261   -0.9721    2.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982   -2.1692    2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3538   -2.4476    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403   -3.4615    0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8565   -1.4009    0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -1.1986   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225    0.1907   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    0.2439   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    2.4098    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162    2.3984   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    2.3600   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232   -2.8026    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -2.1945   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -1.7273    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279   -0.3025   -3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999    1.0196   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    0.2638    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    1.8737   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971    1.5895   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    0.8007   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.2924    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -0.3518    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    1.1409    2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    1.6410    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034   -1.0813    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -1.6986    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508   -2.1639    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    0.5914    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8920    1.6957    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2891    0.6571    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2904    1.1838    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3805   -0.4807    3.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080   -2.8431    3.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 12 13  1  0
 18  8  1  0
  9 10  2  0
  4  2  1  0
 18 19  1  6
  7 22  1  0
  2 25  1  0
 25 24  1  0
  5 24  1  0
 21 22  1  0
 22 23  1  0
  5 23  1  1
  5  6  1  0
  6  7  1  0
 26 28  1  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 18  1  0
 13 17  2  0
 28 29  2  0
 29 30  1  0
 30 32  1  0
 32 26  1  0
 25 26  1  0
 30 31  2  0
 26 27  1  1
 21 20  1  0
  2  1  1  6
  7  8  2  0
 25 55  1  1
 18 20  1  0
  2  3  1  0
 17 16  1  0
 22 52  1  1
  5  4  1  0
 24 53  1  0
 24 54  1  0
 21 50  1  0
 21 51  1  0
 20 48  1  0
 20 49  1  0
 12 41  1  1
 17 44  1  0
 15 43  1  0
 14 42  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
  6 39  1  0
  6 40  1  0
 28 59  1  0
 29 60  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₇

Average Mass

440.4920 Da

Monoisotopic Mass

440.18350 Da

IUPAC Name

(2S,4S,6'R,9'R,10'R)-10'-(furan-3-yl)-5,5,9'-trimethyl-4-[(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]-5',11'-dioxaspiro[oxolane-2,4'-tricyclo[7.3.0.0^{2,6}]dodecan]-1'-en-12'-one

Traditional Name

(2S,4S,6'R,9'R,10'R)-10'-(furan-3-yl)-5,5,9'-trimethyl-4-[(2S)-2-methyl-5-oxofuran-2-yl]-5',11'-dioxaspiro[oxolane-2,4'-tricyclo[7.3.0.0^{2,6}]dodecan]-1'-en-12'-one

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C2=C3C([H])([H])[C@@]4(O[C@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C4([H])[H])[C@]1(OC(=O)C([H])=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H28O7/c1-22(2)17(24(4)9-6-18(26)31-24)12-25(32-22)11-15-16(30-25)5-8-23(3)19(15)21(27)29-20(23)14-7-10-28-13-14/h6-7,9-10,13,16-17,20H,5,8,11-12H2,1-4H3/t16-,17+,20+,23-,24+,25-/m1/s1

InChI Key

NLZOZIDVBHFMTL-QTQSUMELSA-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
Harrisonia perforata	JEOL database	Yan, X.-H., et al, Phytochem. 72, 508 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
2-furanone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Heteroaromatic compound
Dihydrofuran
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	3.56	ALOGPS
logP	3.58	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	84.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	113.94 m³·mol⁻¹	ChemAxon
Polarizability	46.42 Å³	ChemAxon
Number of Rings	6	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

28288597

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52921043

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yan, X.-H., et al. (2011). Yan, X.-H., et al, Phytochem. 72, 508 (2011). Phytochem..

Showing NP-Card for harrpernoid B (NP0040283)

MOL for NP0040283 (harrpernoid B)

3D MOL for NP0040283 (harrpernoid B)

3D SDF for NP0040283 (harrpernoid B)

3D-SDF for NP0040283 (harrpernoid B)

PDB for NP0040283 (harrpernoid B)

3D PDB for NP0040283 (harrpernoid B)

SMILES for NP0040283 (harrpernoid B)

INCHI for NP0040283 (harrpernoid B)

Structure for NP0040283 (harrpernoid B)

3D Structure for NP0040283 (harrpernoid B)