NP-MRD: Showing NP-Card for isolushinin D (NP0035338)

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Record Information

Version

2.0

Created at

2021-06-20 18:48:42 UTC

Updated at

2021-06-30 00:06:15 UTC

NP-MRD ID

NP0035338

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isolushinin D

Provided By

JEOL Database JEOL Logo

Description

isolushinin D is found in Isodon rubescens var. lushiensis. isolushinin D was first documented in 2010 (Luo, X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120483D          

 61 65  0  0  0  0            999 V2000
    3.8197   -2.6447   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -2.2731   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -2.1352    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -2.2484    1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -1.7456   -0.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1838   -0.1934   -0.4898 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5793    0.3322   -1.9057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0000    1.7086   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    2.4770   -2.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    3.8743   -2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7147    4.3060   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  6  1  0  0  0  0
 20 21  1  1  0  0  0
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  6 32  1  1  0  0  0
  6  5  1  0  0  0  0
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M  END

     RDKit          3D

 61 65  0  0  0  0  0  0  0  0999 V2000
    3.8197   -2.6447   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -2.2731   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5793    0.3322   -1.9057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0000    1.7086   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120483D          

 61 65  0  0  0  0            999 V2000
    3.8197   -2.6447   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -2.2731   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5793    0.3322   -1.9057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0000    1.7086   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    2.4770   -2.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5737    2.0973   -4.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
 23 54  1  1  0  0  0
 16  6  1  0  0  0  0
 20 21  1  1  0  0  0
 23 24  1  0  0  0  0
  5  3  1  1  0  0  0
 24 25  1  0  0  0  0
 13  2  1  0  0  0  0
 25  5  1  0  0  0  0
  6 32  1  1  0  0  0
  6  5  1  0  0  0  0
 20 22  1  0  0  0  0
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 16 27  1  0  0  0  0
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  2  3  1  0  0  0  0
 16 23  1  0  0  0  0
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  3  4  2  0  0  0  0
 18 19  1  0  0  0  0
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 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035338

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]2([H])C(=C([H])[H])C(=O)[C@]11[C@]3([H])O[C@]([H])(OC([H])([H])[H])[C@]4(C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]4([H])C3([H])[H])[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O6/c1-11-13-9-14(28-12(2)24)17-22-8-6-7-21(3,4)15(22)10-16(29-20(22)27-5)23(17,18(11)25)19(13)26/h13-17,19-20,26H,1,6-10H2,2-5H3/t13-,14-,15+,16+,17-,19+,20-,22-,23+/m0/s1

> <INCHI_KEY>
GZJPAFQOCRUACX-YQRAIYBHSA-N

> <FORMULA>
C23H32O6

> <MOLECULAR_WEIGHT>
404.503

> <EXACT_MASS>
404.21988875

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.0919408913573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,5S,8S,9R,11R,16S,18R)-18-hydroxy-16-methoxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-3-yl acetate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.369316355000001

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.118836129392669

> <JCHEM_PKA_STRONGEST_BASIC>
-3.184221077003645

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
104.1351

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5S,8S,9R,11R,16S,18R)-18-hydroxy-16-methoxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 65  0  0  0  0  0  0  0  0999 V2000
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   -4.4431   -0.5738   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  6  1  0
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 14 15  1  0
 18 17  1  0
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  9 11  2  0
 13 12  1  0
 27 28  1  0
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 29 59  1  0
 29 60  1  0
 29 61  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  C   UNK     0       3.820  -2.645  -0.949  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.540  -2.273  -1.044  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.616  -2.135   0.119  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.957  -2.248   1.285  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.241  -1.746  -0.390  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.184  -0.193  -0.490  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.579   0.332  -1.906  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.000   1.709  -1.775  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.933   2.477  -2.897  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.372   3.874  -2.582  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.574   2.097  -4.001  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.738  -0.466  -2.560  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.712  -1.974  -2.269  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.310  -2.385  -1.798  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.182  -3.804  -1.767  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.224   0.271   0.107  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.462   1.774  -0.131  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.584   2.365   0.713  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.317   2.150   2.200  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.207   0.656   2.584  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.624   0.041   2.591  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.694   0.578   4.044  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.155  -0.044   1.648  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.030  -1.570   1.835  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.903  -2.265   0.473  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.133  -2.017  -0.234  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.342  -0.624  -0.522  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.380  -0.428  -1.933  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.529  -1.014  -2.531  0.00  0.00           C+0
HETATM   30  H   UNK     0       4.271  -2.852   0.017  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.440  -2.758  -1.831  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.946   0.232   0.182  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.286   0.293  -2.572  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.408   3.869  -2.237  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.308   4.486  -3.486  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.715   4.306  -1.823  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.707  -0.026  -2.287  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.664  -0.327  -3.647  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.059  -2.564  -3.124  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.458  -2.021  -2.487  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.766  -4.003  -1.643  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.547   2.327   0.115  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.676   1.972  -1.188  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.551   1.942   0.421  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.647   3.442   0.516  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.111   2.637   2.781  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.386   2.669   2.464  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.627  -1.009   2.894  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.263   0.568   3.311  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.133   0.116   1.631  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.698   1.023   4.143  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.361   1.116   4.728  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.632  -0.460   4.391  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.191   0.374   1.980  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.903  -1.985   2.344  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.173  -1.796   2.478  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.824  -3.346   0.635  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.321  -0.355  -0.128  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.533  -2.099  -2.387  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.495  -0.810  -3.605  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.443  -0.574  -2.123  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2   13    3    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3   25    6   14                                             
CONECT    6   16   32    5    7                                             
CONECT    7    8    6   12   33                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   34   35   36                                             
CONECT   11    9                                                            
CONECT   12   13    7   37   38                                             
CONECT   13    2   14   12   39                                             
CONECT   14   15    5   13   40                                             
CONECT   15   14   41                                                       
CONECT   16    6   27   17   23                                             
CONECT   17   16   18   42   43                                             
CONECT   18   19   17   44   45                                             
CONECT   19   20   18   46   47                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20   48   49   50                                             
CONECT   22   20   51   52   53                                             
CONECT   23   54   24   20   16                                             
CONECT   24   23   25   55   56                                             
CONECT   25   24    5   26   57                                             
CONECT   26   25   27                                                       
CONECT   27   16   26   28   58                                             
CONECT   28   27   29                                                       
CONECT   29   28   59   60   61                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   27                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  130    0
END

RDKit          3D

61 65  0  0  0  0  0  0  0  0999 V2000
    3.8197   -2.6447   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -2.2731   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -2.1352    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -2.2484    1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -1.7456   -0.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1838   -0.1934   -0.4898 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5793    0.3322   -1.9057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0000    1.7086   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    2.4770   -2.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    3.8743   -2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    2.0973   -4.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -0.4655   -2.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -1.9744   -2.2692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3099   -2.3848   -1.7983 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1820   -3.8041   -1.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244    0.2706    0.1070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4623    1.7736   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841    2.3649    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    2.1504    2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    0.6559    2.5840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6235    0.0410    2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    0.5775    4.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555   -0.0440    1.6482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0301   -1.5703    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -2.2652    0.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1326   -2.0173   -0.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -0.6239   -0.5222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3796   -0.4281   -1.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -1.0144   -2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707   -2.8523    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -2.7580   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461    0.2320    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.2930   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    3.8685   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    4.4864   -3.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    4.3060   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -0.0259   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -0.3266   -3.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -2.5641   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -2.0210   -2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -4.0034   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469    2.3266    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    1.9724   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    1.9424    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473    3.4418    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    2.6367    2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860    2.6693    2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -1.0089    2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628    0.5680    3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    0.1161    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    1.0232    4.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    1.1157    4.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -0.4596    4.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    0.3735    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -1.9852    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730   -1.7955    2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -3.3458    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207   -0.3546   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329   -2.0988   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954   -0.8099   -3.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -0.5738   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 23 54  1  1
 16  6  1  0
 20 21  1  1
 23 24  1  0
  5  3  1  1
 24 25  1  0
 13  2  1  0
 25  5  1  0
  6 32  1  1
  6  5  1  0
 20 22  1  0
 20 23  1  0
 16 27  1  0
 16 17  1  1
 25 26  1  0
 27 26  1  0
  2  3  1  0
 16 23  1  0
  2  1  2  3
  3  4  2  0
 18 19  1  0
 14 15  1  0
 18 17  1  0
  7  8  1  0
  6  7  1  0
  8  9  1  0
  5 14  1  0
  9 10  1  0
 14 13  1  0
  9 11  2  0
 13 12  1  0
 27 28  1  0
 12  7  1  0
 28 29  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 17 42  1  0
 17 43  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  1
 14 40  1  6
 13 39  1  6
 12 37  1  0
 12 38  1  0
  7 33  1  6
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 27 58  1  1
  1 30  1  0
  1 31  1  0
 15 41  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₆

Average Mass

404.5030 Da

Monoisotopic Mass

404.21989 Da

IUPAC Name

(1S,2S,3S,5S,8S,9R,11R,16S,18R)-18-hydroxy-16-methoxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-3-yl acetate

Traditional Name

(1S,2S,3S,5S,8S,9R,11R,16S,18R)-18-hydroxy-16-methoxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]2([H])C(=C([H])[H])C(=O)[C@]11[C@]3([H])O[C@]([H])(OC([H])([H])[H])[C@]4(C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]4([H])C3([H])[H])[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C2([H])[H]

InChI Identifier

InChI=1S/C23H32O6/c1-11-13-9-14(28-12(2)24)17-22-8-6-7-21(3,4)15(22)10-16(29-20(22)27-5)23(17,18(11)25)19(13)26/h13-17,19-20,26H,1,6-10H2,2-5H3/t13-,14-,15+,16+,17-,19+,20-,22-,23+/m0/s1

InChI Key

GZJPAFQOCRUACX-YQRAIYBHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isodon rubescens var. lushiensis	JEOL database	Luo, X., et al, J. Nat. Prod. 73, 1112 (2010)

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	2.33	ALOGPS
logP	2.37	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.12	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.14 m³·mol⁻¹	ChemAxon
Polarizability	43.09 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

Not Available

References

General References

Luo, X., et al. (2010). Luo, X., et al, J. Nat. Prod. 73, 1112 (2010). J. Nat. Prod..

Showing NP-Card for isolushinin D (NP0035338)

MOL for NP0035338 (isolushinin D)

3D MOL for NP0035338 (isolushinin D)

3D SDF for NP0035338 (isolushinin D)

3D-SDF for NP0035338 (isolushinin D)

PDB for NP0035338 (isolushinin D)

3D PDB for NP0035338 (isolushinin D)

SMILES for NP0035338 (isolushinin D)

INCHI for NP0035338 (isolushinin D)

Structure for NP0035338 (isolushinin D)

3D Structure for NP0035338 (isolushinin D)