NP-MRD: Showing NP-Card for cadiolide C (NP0037087)

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Record Information

Version

2.0

Created at

2021-06-20 20:05:37 UTC

Updated at

2021-06-30 00:09:05 UTC

NP-MRD ID

NP0037087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cadiolide C

Provided By

JEOL Database JEOL Logo

Description

Cadiolide C belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. cadiolide C is found in Pseudodistoma antinboja. cadiolide C was first documented in 2012 (Wang, W., et al.). Based on a literature review very few articles have been published on Cadiolide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122053D          

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M  END

     RDKit          3D

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 27 44  1  0  0  0  0
 31 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Br)C([H])=C(\C([H])=C2/OC(=O)C(C(=O)C3=C([H])C(Br)=C(O[H])C(Br)=C3[H])=C2C2=C([H])C(Br)=C(O[H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H12Br4O6/c25-13-5-10(1-3-17(13)29)6-19-20(11-2-4-18(30)14(26)7-11)21(24(33)34-19)22(31)12-8-15(27)23(32)16(28)9-12/h1-9,29-30,32H/b19-6-

> <INCHI_KEY>
KKSJLDNZJFUGNY-SWNXQHNESA-N

> <FORMULA>
C24H12Br4O6

> <MOLECULAR_WEIGHT>
715.97

> <EXACT_MASS>
711.73674

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
55.32864069725537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-4-(3-bromo-4-hydroxyphenyl)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3,5-dibromo-4-hydroxybenzoyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
7.381655629333332

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.081427114487585

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.025729611066214

> <JCHEM_PKA_STRONGEST_BASIC>
-7.086272677909929

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
142.4809

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-4-(3-bromo-4-hydroxyphenyl)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3,5-dibromo-4-hydroxybenzoyl)furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.4759   -0.0451   -2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.3541   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -0.1318   -0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -0.6483    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -0.6539    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -0.1156    2.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -0.8621    3.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -0.3760    3.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2671    0.8640    2.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5287    1.2887    3.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3862    1.6251    2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8987    3.3239    1.3957 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    1.1415    1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -1.1807    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -1.7753    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -0.9486    2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -1.5060    3.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -2.8875    3.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441   -3.3748    4.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354   -3.7193    2.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121   -5.6024    2.6350 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -3.1668    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -1.0026   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -1.3996   -1.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -2.4840   -1.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -0.4751   -2.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -1.0308   -3.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -0.1958   -4.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.9797   -6.1410 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7145    1.1933   -4.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    2.0224   -5.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    1.7442   -3.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    3.6212   -3.0712 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    0.9152   -2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -1.1085    2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -1.8352    3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654   -0.9635    3.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6529    2.1597    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226    1.7488    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    0.1340    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -0.8657    3.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -4.3454    4.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -3.8163    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -2.1126   -3.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    1.4697   -6.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    1.3641   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
 11  9  2  0
  3  2  1  0
  9  8  1  0
  5  6  1  0
  8  7  2  0
  7  6  1  0
  2 23  1  0
 18 19  1  0
 15 22  2  0
 20 21  1  0
 23 14  2  0
  9 10  1  0
 22 20  1  0
 23 24  1  0
 14  4  1  0
 24 26  1  0
 20 18  2  0
 24 25  2  0
  2  1  2  0
 26 34  2  0
 18 17  1  0
 34 32  1  0
 32 30  2  0
 17 16  2  0
 30 28  1  0
 16 15  1  0
 28 27  2  0
 27 26  1  0
 14 15  1  0
 28 29  1  0
  6 13  2  0
 30 31  1  0
  4  3  1  0
 32 33  1  0
 13 11  1  0
 11 12  1  0
  5 35  1  0
 22 43  1  0
 17 41  1  0
 16 40  1  0
 13 39  1  0
  8 37  1  0
  7 36  1  0
 19 42  1  0
 10 38  1  0
 34 46  1  0
 27 44  1  0
 31 45  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -1.476  -0.045  -2.482  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.343  -0.354  -1.309  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.279  -0.132  -0.338  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.723  -0.648   0.824  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.361  -0.654   2.006  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.707  -0.116   2.250  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.598  -0.862   3.035  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.877  -0.376   3.318  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.267   0.864   2.827  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.529   1.289   3.135  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.386   1.625   2.059  0.00  0.00           C+0
HETATM   12 Br   UNK     0      -5.899   3.324   1.396  0.00  0.00          Br+0
HETATM   13  C   UNK     0      -4.107   1.141   1.776  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.418  -1.181   0.550  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.514  -1.775   1.514  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.255  -0.949   2.371  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.132  -1.506   3.303  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.270  -2.888   3.381  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.144  -3.375   4.311  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.535  -3.719   2.535  0.00  0.00           C+0
HETATM   21 Br   UNK     0       1.712  -5.602   2.635  0.00  0.00          Br+0
HETATM   22  C   UNK     0       0.655  -3.167   1.604  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.156  -1.003  -0.747  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.044  -1.400  -1.500  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.587  -2.484  -1.315  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.594  -0.475  -2.522  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.214  -1.031  -3.649  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.764  -0.196  -4.622  0.00  0.00           C+0
HETATM   29 Br   UNK     0       3.584  -0.980  -6.141  0.00  0.00          Br+0
HETATM   30  C   UNK     0       2.715   1.193  -4.473  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.254   2.022  -5.420  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.113   1.744  -3.338  0.00  0.00           C+0
HETATM   33 Br   UNK     0       2.033   3.621  -3.071  0.00  0.00          Br+0
HETATM   34  C   UNK     0       1.558   0.915  -2.359  0.00  0.00           C+0
HETATM   35  H   UNK     0      -1.892  -1.109   2.877  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.309  -1.835   3.427  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.565  -0.964   3.920  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.653   2.160   2.716  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.423   1.749   1.188  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.157   0.134   2.324  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.709  -0.866   3.966  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.154  -4.345   4.221  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.091  -3.816   0.938  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.261  -2.113  -3.763  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.614   1.470  -6.137  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.113   1.364  -1.475  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   23    1                                                  
CONECT    3    2    4                                                       
CONECT    4    5   14    3                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7   13                                                  
CONECT    7    8    6   36                                                  
CONECT    8    9    7   37                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9   38                                                       
CONECT   11    9   13   12                                                  
CONECT   12   11                                                            
CONECT   13    6   11   39                                                  
CONECT   14   23    4   15                                                  
CONECT   15   22   16   14                                                  
CONECT   16   17   15   40                                                  
CONECT   17   18   16   41                                                  
CONECT   18   19   20   17                                                  
CONECT   19   18   42                                                       
CONECT   20   21   22   18                                                  
CONECT   21   20                                                            
CONECT   22   15   20   43                                                  
CONECT   23    2   14   24                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   34   27                                                  
CONECT   27   28   26   44                                                  
CONECT   28   30   27   29                                                  
CONECT   29   28                                                            
CONECT   30   32   28   31                                                  
CONECT   31   30   45                                                       
CONECT   32   34   30   33                                                  
CONECT   33   32                                                            
CONECT   34   26   32   46                                                  
CONECT   35    5                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38   10                                                            
CONECT   39   13                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   22                                                            
CONECT   44   27                                                            
CONECT   45   31                                                            
CONECT   46   34                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
   -1.4759   -0.0451   -2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.3541   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -0.1318   -0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -0.6483    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -0.6539    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -0.1156    2.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -0.8621    3.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -0.3760    3.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2671    0.8640    2.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5287    1.2887    3.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3862    1.6251    2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8987    3.3239    1.3957 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    1.1415    1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -1.1807    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -1.7753    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -0.9486    2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -1.5060    3.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -2.8875    3.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7121   -5.6024    2.6350 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -3.1668    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -1.0026   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -1.3996   -1.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -2.4840   -1.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2138   -1.0308   -3.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -0.1958   -4.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.9797   -6.1410 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7145    1.1933   -4.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    2.0224   -5.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    1.7442   -3.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    3.6212   -3.0712 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    0.9152   -2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -1.1085    2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -1.8352    3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654   -0.9635    3.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6529    2.1597    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226    1.7488    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    0.1340    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -0.8657    3.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -4.3454    4.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -3.8163    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -2.1126   -3.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    1.4697   -6.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    1.3641   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
 11  9  2  0
  3  2  1  0
  9  8  1  0
  5  6  1  0
  8  7  2  0
  7  6  1  0
  2 23  1  0
 18 19  1  0
 15 22  2  0
 20 21  1  0
 23 14  2  0
  9 10  1  0
 22 20  1  0
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 14  4  1  0
 24 26  1  0
 20 18  2  0
 24 25  2  0
  2  1  2  0
 26 34  2  0
 18 17  1  0
 34 32  1  0
 32 30  2  0
 17 16  2  0
 30 28  1  0
 16 15  1  0
 28 27  2  0
 27 26  1  0
 14 15  1  0
 28 29  1  0
  6 13  2  0
 30 31  1  0
  4  3  1  0
 32 33  1  0
 13 11  1  0
 11 12  1  0
  5 35  1  0
 22 43  1  0
 17 41  1  0
 16 40  1  0
 13 39  1  0
  8 37  1  0
  7 36  1  0
 19 42  1  0
 10 38  1  0
 34 46  1  0
 27 44  1  0
 31 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₁₂Br₄O₆

Average Mass

715.9700 Da

Monoisotopic Mass

711.73674 Da

IUPAC Name

(5Z)-4-(3-bromo-4-hydroxyphenyl)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3,5-dibromo-4-hydroxybenzoyl)-2,5-dihydrofuran-2-one

Traditional Name

(5Z)-4-(3-bromo-4-hydroxyphenyl)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3,5-dibromo-4-hydroxybenzoyl)furan-2-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(Br)C([H])=C(\C([H])=C2/OC(=O)C(C(=O)C3=C([H])C(Br)=C(O[H])C(Br)=C3[H])=C2C2=C([H])C(Br)=C(O[H])C([H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C24H12Br4O6/c25-13-5-10(1-3-17(13)29)6-19-20(11-2-4-18(30)14(26)7-11)21(24(33)34-19)22(31)12-8-15(27)23(32)16(28)9-12/h1-9,29-30,32H/b19-6-

InChI Key

KKSJLDNZJFUGNY-SWNXQHNESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Pseudodistoma antinboja	JEOL database	Wang, W., et al, J. Nat. Prod. 75, 2049 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.62	ALOGPS
logP	7.38	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	5.03	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.48 m³·mol⁻¹	ChemAxon
Polarizability	55.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

28648273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71457561

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, W., et al. (2012). Wang, W., et al, J. Nat. Prod. 75, 2049 (2012). J. Nat. Prod..

Showing NP-Card for cadiolide C (NP0037087)

MOL for NP0037087 (cadiolide C)

3D MOL for NP0037087 (cadiolide C)

3D SDF for NP0037087 (cadiolide C)

3D-SDF for NP0037087 (cadiolide C)

PDB for NP0037087 (cadiolide C)

3D PDB for NP0037087 (cadiolide C)

SMILES for NP0037087 (cadiolide C)

INCHI for NP0037087 (cadiolide C)

Structure for NP0037087 (cadiolide C)

3D Structure for NP0037087 (cadiolide C)