NP-MRD: Showing NP-Card for ajudecumin A (NP0041626)

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Record Information

Version

2.0

Created at

2021-06-20 23:29:35 UTC

Updated at

2021-06-30 00:16:15 UTC

NP-MRD ID

NP0041626

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ajudecumin A

Provided By

JEOL Database JEOL Logo

Description

ajudecumin A is found in Ajuga decumbens Thunb. ajudecumin A was first documented in 2012 (Wang, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101293D          

 45 48  0  0  0  0            999 V2000
    4.5391   -2.2524    2.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -1.5150    2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067   -0.3397    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628    0.4529    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    0.2653    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    1.0367   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    1.6288   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    2.3775   -2.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    1.2902   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    1.8011   -2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    2.5969   -3.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4634   -0.0538    0.6984 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9994    0.4755   -1.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9179    3.5557   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 33  1  0  0  0  0
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  4 29  1  0  0  0  0
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  1 26  1  0  0  0  0
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M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
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    3.6389   -1.5150    2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067   -0.3397    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628    0.4529    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    0.2653    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    1.0367   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    1.6288   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    2.3775   -2.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    1.2902   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    1.8011   -2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101293D          

 45 48  0  0  0  0            999 V2000
    4.5391   -2.2524    2.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -1.5150    2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067   -0.3397    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628    0.4529    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    0.2653    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9174    2.3775   -2.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20  2  1  0  0  0  0
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 16  9  1  0  0  0  0
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  3  2  2  0  0  0  0
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  1 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0041626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C([H])=C3C(=C(C(=O)C([H])([H])[C@@]3(C2=C(O[H])C2=C1[C@]([H])(C([H])([H])[H])C([H])([H])O2)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-8-7-25-19-14(8)17(23)15-12(21)5-11-9(2)10(3)13(22)6-20(11,4)16(15)18(19)24/h5,8,23-24H,6-7H2,1-4H3/t8-,20+/m1/s1

> <INCHI_KEY>
NXLIYONYOZFXDF-SQFXPLBJSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.375

> <EXACT_MASS>
340.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.36030933944478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,13S)-11,17-dihydroxy-2,5,6,13-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),5,7,10,12(16)-pentaene-4,9-dione

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.2823640223333337

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.946419042493988

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.110640434327868

> <JCHEM_PKA_STRONGEST_BASIC>
-4.609507665526694

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
94.7055

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,13S)-11,17-dihydroxy-2,5,6,13-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),5,7,10,12(16)-pentaene-4,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
    4.5391   -2.2524    2.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -1.5150    2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067   -0.3397    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628    0.4529    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    0.2653    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    1.0367   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    1.6288   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    2.3775   -2.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    1.2902   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    1.8011   -2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    2.5969   -3.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    1.4953   -2.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    0.6991   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    0.2010   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -0.5468    0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    0.4741   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -0.0538    0.6984 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0262    0.6268    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -1.5893    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -2.2161    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -3.3150    2.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    0.4755   -1.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    0.9314   -2.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569    1.9253   -3.3494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6647    3.3736   -3.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255   -3.3067    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   -2.2010    3.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -1.8642    2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    0.2709    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985    0.2130    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499    1.5278    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    1.2598   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    2.7517   -3.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -0.5853    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    1.7200    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    0.3619    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    0.3519    2.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -2.0489   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.9027    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519    0.0452   -3.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    1.3641   -2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.7668   -4.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388    3.6331   -3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    4.0602   -3.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    3.5557   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  1
 20  2  1  0
 12 10  1  0
 17  5  1  0
 13 12  2  0
 17 16  1  0
 16 14  2  0
  9 10  2  0
 13 14  1  0
  5  6  2  0
 12 24  1  0
 24 23  1  0
 23 22  1  0
 22 13  1  0
 17 19  1  0
 20 21  2  0
  6  7  1  0
  7  8  2  0
 19 20  1  0
 10 11  1  0
  7  9  1  0
 14 15  1  0
  5  3  1  0
  3  4  1  0
 16  9  1  0
  2  1  1  0
  3  2  2  0
 24 25  1  0
  6 32  1  0
 19 38  1  0
 19 39  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 24 42  1  6
 23 40  1  0
 23 41  1  0
 11 33  1  0
 15 34  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 25 43  1  0
 25 44  1  0
 25 45  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       4.539  -2.252   2.977  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.639  -1.515   2.024  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.907  -0.340   1.415  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.163   0.453   1.708  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.949   0.265   0.470  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.384   1.037  -0.538  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.475   1.629  -1.525  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.917   2.377  -2.393  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.041   1.290  -1.470  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.195   1.801  -2.484  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.630   2.597  -3.507  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.148   1.495  -2.461  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.647   0.699  -1.454  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.844   0.201  -0.440  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.440  -0.547   0.533  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.538   0.474  -0.423  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.463  -0.054   0.698  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.026   0.627   2.024  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.357  -1.589   0.783  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.348  -2.216   1.734  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.118  -3.315   2.241  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.999   0.476  -1.538  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.329   0.931  -2.875  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.257   1.925  -3.349  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.665   3.374  -3.105  0.00  0.00           C+0
HETATM   26  H   UNK     0       4.625  -3.307   2.691  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.136  -2.201   3.993  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.560  -1.864   2.995  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.921   0.271   0.939  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.598   0.213   2.682  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.950   1.528   1.744  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.431   1.260  -0.712  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.595   2.752  -3.388  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.391  -0.585   0.307  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.064   1.720   1.934  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.004   0.362   2.312  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.661   0.352   2.873  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.519  -2.049  -0.202  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.369  -1.903   1.133  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.352   0.045  -3.523  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.336   1.364  -2.867  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.031   1.767  -4.409  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.539   3.633  -3.712  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.854   4.060  -3.373  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.918   3.556  -2.054  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2   20    1    3                                                  
CONECT    3    5    4    2                                                  
CONECT    4    3   29   30   31                                             
CONECT    5   17    6    3                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9   10    7   16                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   33                                                       
CONECT   12   10   13   24                                                  
CONECT   13   12   14   22                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14   34                                                       
CONECT   16   17   14    9                                                  
CONECT   17   18    5   16   19                                             
CONECT   18   17   35   36   37                                             
CONECT   19   17   20   38   39                                             
CONECT   20    2   21   19                                                  
CONECT   21   20                                                            
CONECT   22   23   13                                                       
CONECT   23   24   22   40   41                                             
CONECT   24   12   23   25   42                                             
CONECT   25   24   43   44   45                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33   11                                                            
CONECT   34   15                                                            
CONECT   35   18                                                            
CONECT   36   18                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   19                                                            
CONECT   40   23                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   25                                                            
CONECT   45   25                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

RDKit          3D

45 48  0  0  0  0  0  0  0  0999 V2000
    4.5391   -2.2524    2.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -1.5150    2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067   -0.3397    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628    0.4529    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    0.2653    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    1.0367   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    1.6288   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    2.3775   -2.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    1.2902   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    1.8011   -2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    2.5969   -3.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    1.4953   -2.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    0.6991   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    0.2010   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -0.5468    0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    0.4741   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -0.0538    0.6984 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0262    0.6268    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -1.5893    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -2.2161    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -3.3150    2.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    0.4755   -1.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    0.9314   -2.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569    1.9253   -3.3494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6647    3.3736   -3.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255   -3.3067    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   -2.2010    3.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -1.8642    2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    0.2709    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985    0.2130    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499    1.5278    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    1.2598   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    2.7517   -3.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -0.5853    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    1.7200    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    0.3619    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    0.3519    2.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -2.0489   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.9027    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519    0.0452   -3.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    1.3641   -2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.7668   -4.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388    3.6331   -3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    4.0602   -3.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    3.5557   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  1
 20  2  1  0
 12 10  1  0
 17  5  1  0
 13 12  2  0
 17 16  1  0
 16 14  2  0
  9 10  2  0
 13 14  1  0
  5  6  2  0
 12 24  1  0
 24 23  1  0
 23 22  1  0
 22 13  1  0
 17 19  1  0
 20 21  2  0
  6  7  1  0
  7  8  2  0
 19 20  1  0
 10 11  1  0
  7  9  1  0
 14 15  1  0
  5  3  1  0
  3  4  1  0
 16  9  1  0
  2  1  1  0
  3  2  2  0
 24 25  1  0
  6 32  1  0
 19 38  1  0
 19 39  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
 24 42  1  6
 23 40  1  0
 23 41  1  0
 11 33  1  0
 15 34  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₅

Average Mass

340.3750 Da

Monoisotopic Mass

340.13107 Da

IUPAC Name

(2S,13S)-11,17-dihydroxy-2,5,6,13-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),5,7,10,12(16)-pentaene-4,9-dione

Traditional Name

(2S,13S)-11,17-dihydroxy-2,5,6,13-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),5,7,10,12(16)-pentaene-4,9-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=O)C([H])=C3C(=C(C(=O)C([H])([H])[C@@]3(C2=C(O[H])C2=C1[C@]([H])(C([H])([H])[H])C([H])([H])O2)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H20O5/c1-8-7-25-19-14(8)17(23)15-12(21)5-11-9(2)10(3)13(22)6-20(11,4)16(15)18(19)24/h5,8,23-24H,6-7H2,1-4H3/t8-,20+/m1/s1

InChI Key

NXLIYONYOZFXDF-SQFXPLBJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Ajuga decumbens	JEOL database	Wang, B., et al, Phytochem. Lett. 5, 271 (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	2.63	ALOGPS
logP	3.28	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.11	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	94.71 m³·mol⁻¹	ChemAxon
Polarizability	36.36 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

Not Available

References

General References

Wang, B., et al. (2012). Wang, B., et al, Phytochem. Lett. 5, 271 (2012). Phytochem..

Showing NP-Card for ajudecumin A (NP0041626)

MOL for NP0041626 (ajudecumin A)

3D MOL for NP0041626 (ajudecumin A)

3D SDF for NP0041626 (ajudecumin A)

3D-SDF for NP0041626 (ajudecumin A)

PDB for NP0041626 (ajudecumin A)

3D PDB for NP0041626 (ajudecumin A)

SMILES for NP0041626 (ajudecumin A)

INCHI for NP0041626 (ajudecumin A)

Structure for NP0041626 (ajudecumin A)

3D Structure for NP0041626 (ajudecumin A)