NP-MRD: Showing NP-Card for caesalpinin MK (NP0027903)

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Record Information

Version

2.0

Created at

2021-06-19 19:56:04 UTC

Updated at

2021-06-29 23:54:20 UTC

NP-MRD ID

NP0027903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalpinin MK

Provided By

JEOL Database JEOL Logo

Description

caesalpinin MK is found in Caesalpinia crista. caesalpinin MK was first documented in 2005 (Kalauni, S. K., et al.). Based on a literature review very few articles have been published on Caesalpinin MK.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121563D          

 62 65  0  0  0  0            999 V2000
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   -1.1831    0.0195   -4.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192121563D          

 62 65  0  0  0  0            999 V2000
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   -4.9782   -4.5456   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2606   -3.4906    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4575   -1.5132    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2338    4.4265    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -2.6289   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -1.6056   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -2.6634   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 29  9  1  0  0  0  0
 17 18  1  1  0  0  0
 17 29  1  0  0  0  0
  9 37  1  1  0  0  0
 17 12  1  0  0  0  0
  2  1  2  3  0  0  0
  7  3  2  0  0  0  0
 12 11  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
  7  8  1  0  0  0  0
 17 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 29 24  1  0  0  0  0
 10 38  1  6  0  0  0
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 15 42  1  0  0  0  0
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 15 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027903

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-13-16-8-10-28-19(16)12-18-17(13)11-21(30-15(3)26)24(27)22(4,5)9-7-20(23(18,24)6)29-14(2)25/h8,10,17-18,20-21,27H,1,7,9,11-12H2,2-6H3/t17-,18-,20-,21-,23-,24+/m0/s1

> <INCHI_KEY>
FOYRDDNHAXUWDF-GBOSRWDWSA-N

> <FORMULA>
C24H32O6

> <MOLECULAR_WEIGHT>
416.514

> <EXACT_MASS>
416.21988875

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47472915144278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,7R,8S,10R)-3-(acetyloxy)-7-hydroxy-2,6,6-trimethyl-11-methylidene-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-8-yl acetate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
2.8671022426666655

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.094689427344445

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854456546280555

> <JCHEM_POLAR_SURFACE_AREA>
85.97

> <JCHEM_REFRACTIVITY>
109.45809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,7R,8S,10R)-3-(acetyloxy)-7-hydroxy-2,6,6-trimethyl-11-methylidene-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
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 29  9  1  0
 17 18  1  1
 17 29  1  0
  9 37  1  1
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  2  1  2  3
  7  3  2  0
 12 11  1  0
  9  8  1  0
 10  2  1  0
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 17 19  1  0
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 19 20  1  1
 12 13  1  0
  9 10  1  0
 13 14  1  0
 19 21  1  0
 14 15  1  0
 29 30  1  6
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 12 41  1  6
 11 39  1  0
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  8 35  1  0
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 24 56  1  6
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 27 57  1  0
 27 58  1  0
 27 59  1  0
 15 42  1  0
 15 43  1  0
 15 44  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      -2.297  -0.092  -5.346  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.183   0.020  -4.600  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.154   0.963  -4.917  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.067   1.791  -6.043  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.221   2.497  -5.777  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.723   2.158  -4.558  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.876   1.230  -4.051  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.148   0.647  -2.727  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.156  -0.013  -2.191  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.875  -0.833  -3.332  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.127  -1.554  -2.794  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.938  -2.313  -1.471  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.240  -2.815  -1.093  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.613  -4.009  -1.625  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.989  -4.371  -1.155  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.933  -4.702  -2.368  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.350  -1.384  -0.356  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.233  -0.230  -0.303  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.377  -1.996   1.120  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.820  -2.065   1.709  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.823  -3.434   1.227  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.594  -1.076   2.100  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.784  -0.652   1.609  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.720   0.047   0.247  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.059   1.259   0.387  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.616   2.369   0.800  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.316   3.540   0.855  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.803   2.412   1.087  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.072  -0.856  -0.857  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.080  -2.001  -1.162  0.00  0.00           C+0
HETATM   31  H   UNK     0      -3.084  -0.803  -5.126  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.467   0.533  -6.218  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.528   1.872  -6.941  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.787   3.239  -6.323  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.495   1.428  -2.044  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.953  -0.083  -2.845  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.833   0.823  -1.956  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.177  -1.612  -3.671  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.482  -2.271  -3.546  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.950  -0.836  -2.674  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.265  -3.163  -1.623  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.314  -5.286  -1.658  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.978  -4.546  -0.077  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.690  -3.571  -1.409  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.784   0.476   0.197  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.790  -2.316   2.777  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.352  -1.112   1.629  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.428  -2.839   1.237  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.266  -4.102   0.483  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.055  -3.864   2.210  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.261  -3.491   1.141  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.182  -0.171   2.307  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.478  -1.576   3.071  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.207   0.033   2.353  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.458  -1.513   1.573  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.743   0.304  -0.057  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.118   3.341   1.570  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.726   3.733  -0.140  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.234   4.426   1.183  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.777  -2.629  -2.002  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.071  -1.606  -1.406  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.247  -2.663  -0.318  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    3    1   10                                                  
CONECT    3    2    7    4                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    3    8    6                                                  
CONECT    8    9    7   35   36                                             
CONECT    9   29   37    8   10                                             
CONECT   10    2   38   11    9                                             
CONECT   11   12   10   39   40                                             
CONECT   12   17   11   13   41                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   42   43   44                                             
CONECT   16   14                                                            
CONECT   17   18   29   12   19                                             
CONECT   18   17   45                                                       
CONECT   19   17   22   20   21                                             
CONECT   20   19   46   47   48                                             
CONECT   21   19   49   50   51                                             
CONECT   22   23   19   52   53                                             
CONECT   23   24   22   54   55                                             
CONECT   24   29   23   25   56                                             
CONECT   25   24   26                                                       
CONECT   26   25   28   27                                                  
CONECT   27   26   57   58   59                                             
CONECT   28   26                                                            
CONECT   29    9   17   24   30                                             
CONECT   30   29   60   61   62                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

RDKit          3D

62 65  0  0  0  0  0  0  0  0999 V2000
   -2.2972   -0.0915   -5.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    0.0195   -4.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    0.9625   -4.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    1.7907   -6.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    2.4971   -5.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    2.1579   -4.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    1.2303   -4.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    0.6471   -2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -0.0126   -2.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8750   -0.8333   -3.3321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1269   -1.5538   -2.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -2.3129   -1.4709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2398   -2.8149   -1.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -4.0090   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888   -4.3706   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -4.7015   -2.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -1.3842   -0.3563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2326   -0.2297   -0.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -1.9957    1.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8195   -2.0653    1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -3.4339    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -1.0759    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.6517    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    0.0469    0.2473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0592    1.2587    0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    2.3694    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162    3.5400    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028    2.4122    1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -0.8558   -0.8571 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0802   -2.0011   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -0.8028   -5.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    0.5328   -6.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    1.8718   -6.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    3.2389   -6.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    1.4284   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -0.0826   -2.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    0.8227   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773   -1.6122   -3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -2.2710   -3.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -0.8361   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   -3.1626   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138   -5.2861   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782   -4.5456   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6900   -3.5715   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.4763    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -2.3161    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -1.1123    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -2.8392    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -4.1016    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -3.8644    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -3.4906    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -0.1711    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -1.5762    3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0334    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575   -1.5132    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    0.3042   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    3.3415    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    3.7326   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    4.4265    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -2.6289   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -1.6056   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -2.6634   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 29  9  1  0
 17 18  1  1
 17 29  1  0
  9 37  1  1
 17 12  1  0
  2  1  2  3
  7  3  2  0
 12 11  1  0
  9  8  1  0
 10  2  1  0
  7  8  1  0
 17 19  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
 29 24  1  0
 10 38  1  6
 24 23  1  0
 24 25  1  0
 23 22  1  0
 25 26  1  0
 22 19  1  0
 26 28  2  0
 11 10  1  0
 26 27  1  0
 19 20  1  1
 12 13  1  0
  9 10  1  0
 13 14  1  0
 19 21  1  0
 14 15  1  0
 29 30  1  6
 14 16  2  0
 12 41  1  6
 11 39  1  0
 11 40  1  0
  8 35  1  0
  8 36  1  0
 24 56  1  6
 23 54  1  0
 23 55  1  0
 22 52  1  0
 22 53  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
 18 45  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₆

Average Mass

416.5140 Da

Monoisotopic Mass

416.21989 Da

IUPAC Name

(1S,2S,3S,7R,8S,10R)-3-(acetyloxy)-7-hydroxy-2,6,6-trimethyl-11-methylidene-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-8-yl acetate

Traditional Name

(1S,2S,3S,7R,8S,10R)-3-(acetyloxy)-7-hydroxy-2,6,6-trimethyl-11-methylidene-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-8-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])C(=C([H])[H])C4=C(OC([H])=C4[H])C([H])([H])[C@]3([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H32O6/c1-13-16-8-10-28-19(16)12-18-17(13)11-21(30-15(3)26)24(27)22(4,5)9-7-20(23(18,24)6)29-14(2)25/h8,10,17-18,20-21,27H,1,7,9,11-12H2,2-6H3/t17-,18-,20-,21-,23-,24+/m0/s1

InChI Key

FOYRDDNHAXUWDF-GBOSRWDWSA-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

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
Guilandina crista	JEOL database	Kalauni, S. K., et al, Chem. Pharm. Bull. 53, 214 (2005)

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
Benzofuran
Dicarboxylic acid or derivatives
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Furan
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.05	ALOGPS
logP	2.87	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.09	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.46 m³·mol⁻¹	ChemAxon
Polarizability	45.47 Å³	ChemAxon
Number of Rings	4	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

9513976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11339032

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kalauni, S. K., et al. (2005). Kalauni, S. K., et al, Chem. Pharm. Bull. 53, 214 (2005). Chem. Pharm. Bull..

Showing NP-Card for caesalpinin MK (NP0027903)

MOL for NP0027903 (caesalpinin MK)

3D MOL for NP0027903 (caesalpinin MK)

3D SDF for NP0027903 (caesalpinin MK)

3D-SDF for NP0027903 (caesalpinin MK)

PDB for NP0027903 (caesalpinin MK)

3D PDB for NP0027903 (caesalpinin MK)

SMILES for NP0027903 (caesalpinin MK)

INCHI for NP0027903 (caesalpinin MK)

Structure for NP0027903 (caesalpinin MK)

3D Structure for NP0027903 (caesalpinin MK)