NP-MRD: Showing NP-Card for pulcherrin K (NP0040622)

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Record Information

Version

2.0

Created at

2021-06-20 22:44:13 UTC

Updated at

2021-06-30 00:14:38 UTC

NP-MRD ID

NP0040622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pulcherrin K

Provided By

JEOL Database JEOL Logo

Description

Pulcherrin K belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. pulcherrin K is found in Caesalpinia pulcherrima. pulcherrin K was first documented in 2011 (Yodsaoue, O., et al.). Based on a literature review very few articles have been published on Pulcherrin K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100443D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212100443D          

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    3.5181    2.4486    3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0572    6.2136    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2299    1.7655   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    2.0580   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  2  1  1  0  0  0  0
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 25 26  1  0  0  0  0
  7  8  1  0  0  0  0
 25 27  1  1  0  0  0
 32 23  1  0  0  0  0
 10 43  1  1  0  0  0
 32 33  1  1  0  0  0
  9 42  1  6  0  0  0
 13 14  1  0  0  0  0
 30 29  1  0  0  0  0
 14 15  1  0  0  0  0
  8  9  1  0  0  0  0
 15 16  2  0  0  0  0
 32  9  1  0  0  0  0
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 10  9  1  0  0  0  0
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  3  2  1  0  0  0  0
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 17 18  2  0  0  0  0
  7  3  2  0  0  0  0
 18 19  1  0  0  0  0
 29 25  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
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 22 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2(O[H])[C@](C([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C3=C(C([H])=C([H])O3)[C@]([H])(C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O6/c1-16-18-10-13-32-20(18)14-19-21(16)22(29)23(33-24(30)17-8-5-4-6-9-17)27(31)25(2,15-28)11-7-12-26(19,27)3/h4-6,8-10,13,15-16,19,21-23,29,31H,7,11-12,14H2,1-3H3/t16-,19-,21-,22+,23+,25+,26+,27+/m0/s1

> <INCHI_KEY>
DZSFRWIUFDNHQI-GYNZCFAMSA-N

> <FORMULA>
C27H32O6

> <MOLECULAR_WEIGHT>
452.547

> <EXACT_MASS>
452.21988875

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.8772682600881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6S,7S,8R,9R,10S,11R)-6-formyl-7,9-dihydroxy-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-8-yl benzoate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.9560012849999993

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.958392855478902

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.859648006916537

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7452227757816465

> <JCHEM_POLAR_SURFACE_AREA>
96.97

> <JCHEM_REFRACTIVITY>
121.76039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,7S,8R,9R,10S,11R)-6-formyl-7,9-dihydroxy-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
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 22 51  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       0.787  -3.590  -0.817  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.353  -2.274  -1.371  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.348  -2.320  -2.865  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.156  -3.026  -3.789  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.683  -2.696  -5.040  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.639  -1.827  -4.947  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.451  -1.611  -3.624  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.582  -0.658  -3.178  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.775  -0.735  -1.628  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.591  -0.978  -0.872  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.427  -0.987   0.662  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.734  -1.078   1.242  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.378   0.214   1.230  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.368   1.444   1.126  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.291   1.668   2.099  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.497   0.930   3.051  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.032   2.933   1.860  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.182   3.176   2.624  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.909   4.354   2.445  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.491   5.296   1.506  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.345   5.063   0.746  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.615   3.885   0.921  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.766   0.322   0.516  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.362  -0.996   0.717  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.773   1.338   1.192  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.173   0.882   2.623  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.188   2.732   1.421  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.542   3.748   0.831  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.094   1.437   0.384  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.904   1.616  -1.118  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.987   0.558  -1.723  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.583   0.507  -1.052  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.849   1.818  -1.443  0.00  0.00           C+0
HETATM   34  H   UNK     0       0.945  -3.673   0.263  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.284  -4.455  -1.272  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.285  -3.687  -1.018  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.398  -2.199  -1.043  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.977  -3.696  -3.574  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.965  -2.977  -6.045  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.528  -0.876  -3.685  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.257   0.337  -3.494  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.384  -1.633  -1.452  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.258  -0.141  -1.125  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.101  -1.895   0.967  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.674  -0.805   2.181  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.553  -0.003   2.291  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.518   2.449   3.360  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.803   4.537   3.038  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.057   6.214   1.367  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.017   5.801   0.017  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.721   3.734   0.323  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.237  -1.032   0.296  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.310   0.831   3.296  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.660  -0.099   2.624  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.877   1.592   3.075  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.406   2.804   2.196  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.710   2.265   0.758  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.694   0.531   0.541  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.883   1.561  -1.608  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.518   2.618  -1.334  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.479  -0.421  -1.662  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.894   0.770  -2.796  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.215   2.688  -0.904  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.230   1.766  -1.283  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.991   2.058  -2.503  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1   10    3   37                                             
CONECT    3    4    2    7                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    3                                                  
CONECT    8    7    9   40   41                                             
CONECT    9   42    8   32   10                                             
CONECT   10   11    2   43    9                                             
CONECT   11   10   12   13   44                                             
CONECT   12   11   45                                                       
CONECT   13   14   23   11   46                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   47                                                  
CONECT   19   18   20   48                                                  
CONECT   20   19   21   49                                                  
CONECT   21   20   22   50                                                  
CONECT   22   21   17   51                                                  
CONECT   23   25   32   24   13                                             
CONECT   24   23   52                                                       
CONECT   25   23   26   27   29                                             
CONECT   26   25   53   54   55                                             
CONECT   27   25   28   56                                                  
CONECT   28   27                                                            
CONECT   29   30   25   57   58                                             
CONECT   30   29   31   59   60                                             
CONECT   31   32   30   61   62                                             
CONECT   32   31   23   33    9                                             
CONECT   33   32   63   64   65                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   24                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   29                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   33                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

RDKit          3D

65 69  0  0  0  0  0  0  0  0999 V2000
    0.7868   -3.5900   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527   -2.2744   -1.3713 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3476   -2.3199   -2.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -3.0263   -3.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -2.6964   -5.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -1.8268   -4.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -1.6112   -3.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818   -0.6578   -3.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -0.7348   -1.6280 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5905   -0.9776   -0.8721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4274   -0.9865    0.6622 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7344   -1.0783    1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783    0.2138    1.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3683    1.4440    1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905    1.6677    2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    0.9298    3.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    2.9326    1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    3.1765    2.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    4.3545    2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    5.2958    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    5.0627    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    3.8848    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664    0.3216    0.5164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3616   -0.9964    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    1.3380    1.1922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1730    0.8818    2.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    2.7320    1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    3.7482    0.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936    1.4368    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    1.6163   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    0.5579   -1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831    0.5071   -1.0516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8489    1.8183   -1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -3.6726    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838   -4.4547   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -3.6871   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -2.1990   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771   -3.6956   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -2.9772   -6.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283   -0.8756   -3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    0.3369   -3.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -1.6332   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.1414   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -1.8954    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -0.8054    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -0.0033    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    2.4486    3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    4.5371    3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    6.2136    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    5.8006    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    3.7340    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -1.0322    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    0.8311    3.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -0.0987    2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772    1.5923    3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7099    2.2650    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938    0.5309    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    1.5613   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    2.6180   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -0.4206   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    0.7704   -2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    2.6883   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299    1.7655   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    2.0580   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 25 23  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
 32 31  1  0
  2  1  1  0
 10  2  1  0
 25 26  1  0
  7  8  1  0
 25 27  1  1
 32 23  1  0
 10 43  1  1
 32 33  1  1
  9 42  1  6
 13 14  1  0
 30 29  1  0
 14 15  1  0
  8  9  1  0
 15 16  2  0
 32  9  1  0
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 27 28  2  0
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  7  3  2  0
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 29 58  1  0
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 31 62  1  0
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 11 44  1  6
  8 40  1  0
  8 41  1  0
 33 63  1  0
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 24 52  1  0
  2 37  1  1
  4 38  1  0
  5 39  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 26 53  1  0
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 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₆

Average Mass

452.5470 Da

Monoisotopic Mass

452.21989 Da

IUPAC Name

(1S,2R,6S,7S,8R,9R,10S,11R)-6-formyl-7,9-dihydroxy-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-8-yl benzoate

Traditional Name

(1S,2R,6S,7S,8R,9R,10S,11R)-6-formyl-7,9-dihydroxy-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-8-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2(O[H])[C@](C([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C3=C(C([H])=C([H])O3)[C@]([H])(C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C27H32O6/c1-16-18-10-13-32-20(18)14-19-21(16)22(29)23(33-24(30)17-8-5-4-6-9-17)27(31)25(2,15-28)11-7-12-26(19,27)3/h4-6,8-10,13,15-16,19,21-23,29,31H,7,11-12,14H2,1-3H3/t16-,19-,21-,22+,23+,25+,26+,27+/m0/s1

InChI Key

DZSFRWIUFDNHQI-GYNZCFAMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Caesalpinia pulcherrima	JEOL database	Yodsaoue, O., et al, Tetrahedron, 67, 6838 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Naphthofuran
Benzoate ester
Benzoic acid or derivatives
Benzofuran
Benzoyl
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary alcohol
Furan
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
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	3.39	ALOGPS
logP	3.96	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.76 m³·mol⁻¹	ChemAxon
Polarizability	48.88 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53388795

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yodsaoue, O., et al. (2011). Yodsaoue, O., et al, Tetrahedron, 67, 6838 (2011). Tetrahedron.

Showing NP-Card for pulcherrin K (NP0040622)

MOL for NP0040622 (pulcherrin K)

3D MOL for NP0040622 (pulcherrin K)

3D SDF for NP0040622 (pulcherrin K)

3D-SDF for NP0040622 (pulcherrin K)

PDB for NP0040622 (pulcherrin K)

3D PDB for NP0040622 (pulcherrin K)

SMILES for NP0040622 (pulcherrin K)

INCHI for NP0040622 (pulcherrin K)

Structure for NP0040622 (pulcherrin K)

3D Structure for NP0040622 (pulcherrin K)