NP-MRD: Showing NP-Card for 3,20-diacetoxy-11-methoxymeliacarpinin (NP0035275)

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Record Information

Version

2.0

Created at

2021-06-20 18:45:57 UTC

Updated at

2021-06-30 00:06:10 UTC

NP-MRD ID

NP0035275

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,20-diacetoxy-11-methoxymeliacarpinin

Provided By

JEOL Database JEOL Logo

Description

3,20-diacetoxy-11-methoxymeliacarpinin is found in Melia azedarach. 3,20-diacetoxy-11-methoxymeliacarpinin was first documented in 2010 ( Tan, Q. -G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120453D          

 87 94  0  0  0  0            999 V2000
    2.0979   -6.6711   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1474   -4.3670    1.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 87 94  0  0  0  0  0  0  0  0999 V2000
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    3.0703    1.3128    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 59  1  0
 16 60  1  0
 16 61  1  0
M  END


  Mrv1652306202120453D          

 87 94  0  0  0  0            999 V2000
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    1.3784   -5.6075   -0.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1323   -5.3732    0.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -3.8744    1.1293 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7693   -3.3168    2.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -2.2912    1.9148 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3491   -1.8400    0.4837 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5212   -2.2074   -0.4711 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7467   -1.3008   -0.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  3  4  2  0  0  0  0
 13 14  1  0  0  0  0
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 29 40  1  0  0  0  0
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 16 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035275

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12[C@@]3([H])O[C@]4([H])OC([H])=C([H])[C@]4(OC(=O)C([H])([H])[H])[C@]([H])(C3([H])[H])[C@]1(O[C@]1([H])[C@@]3([H])OC([H])([H])[C@@]4(C([H])([H])[H])[C@]3([H])[C@]3(C([H])([H])O[C@](OC([H])([H])[H])(C(=O)OC([H])([H])[H])[C@@]3([H])[C@]21C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O13/c1-15(33)42-18-8-9-29-14-41-31(38-7,24(35)37-6)23(29)27(4)22(20-21(29)26(18,3)13-40-20)45-28(5)17-12-19(32(27,28)36)43-25-30(17,10-11-39-25)44-16(2)34/h10-11,17-23,25,36H,8-9,12-14H2,1-7H3/t17-,18-,19+,20+,21-,22-,23+,25+,26-,27-,28-,29-,30+,31+,32+/m1/s1

> <INCHI_KEY>
QVCXMMRHQLCTDQ-GICAPXIDSA-N

> <FORMULA>
C32H42O13

> <MOLECULAR_WEIGHT>
634.675

> <EXACT_MASS>
634.262541412

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.741773755366445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,4S,5R,6S,7R,8S,10S,14S,15R,16R,18S,19S,22R,23R,26S)-14,23-bis(acetyloxy)-7-hydroxy-4-methoxy-6,16,22-trimethyl-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1^{8,15}.0^{1,5}.0^{6,18}.0^{7,16}.0^{10,14}.0^{22,26}]heptacos-12-ene-4-carboxylate

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
0.7051722116666637

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.403369896850116

> <JCHEM_PKA_STRONGEST_BASIC>
-3.58027142223426

> <JCHEM_POLAR_SURFACE_AREA>
154.51000000000002

> <JCHEM_REFRACTIVITY>
148.35360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,4S,5R,6S,7R,8S,10S,14S,15R,16R,18S,19S,22R,23R,26S)-14,23-bis(acetyloxy)-7-hydroxy-4-methoxy-6,16,22-trimethyl-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1^{8,15}.0^{1,5}.0^{6,18}.0^{7,16}.0^{10,14}.0^{22,26}]heptacos-12-ene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 94  0  0  0  0  0  0  0  0999 V2000
    2.0979   -6.6711   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5212   -2.2074   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0127    0.4679   -2.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2377    0.7347   -4.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082   -0.3467   -4.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    1.4314   -4.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869    1.7873    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    0.1161    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    1.3128    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    2.4643   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    2.5854    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405   -0.3579   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       2.098  -6.671  -1.169  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.378  -5.607  -0.547  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.026  -5.029   0.507  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.132  -5.373   0.910  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.156  -3.874   1.129  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.147  -4.367   1.468  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.135  -5.309   2.538  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.769  -3.317   2.293  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.685  -2.291   1.915  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.349  -1.840   0.484  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.521  -2.207  -0.471  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.747  -1.301  -0.321  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.404   0.167  -0.598  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.016   0.286  -1.982  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.013   0.468  -2.890  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.432   0.578  -4.266  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.206   0.530  -2.633  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.260   0.656   0.334  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.848   0.981   1.718  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.534   1.895  -0.233  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.326   1.450  -0.885  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.277   0.017  -0.800  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.146  -0.531  -0.721  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.554  -0.788  -2.081  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.339  -1.972  -2.163  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.648  -2.883  -3.186  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.813  -1.700  -2.627  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.621  -2.616  -1.699  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.932  -2.279  -0.383  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.153  -0.935   0.033  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.634   0.020  -0.922  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.072   0.168  -0.763  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.559   0.215  -2.046  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.685  -0.013  -3.016  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.323  -0.252  -2.435  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.442   0.785  -2.915  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.007   0.748  -4.199  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.010   1.843  -4.428  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.367  -0.045  -5.058  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.437  -2.553  -0.726  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.267  -3.972  -0.764  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.307  -1.847   0.098  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.760  -1.518   1.545  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.067  -2.678   0.123  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.084  -0.327   0.429  0.00  0.00           C+0
HETATM   46  H   UNK     0       3.046  -6.305  -1.577  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.269  -7.485  -0.458  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.491  -7.053  -1.994  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.161  -5.654   2.691  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.484  -6.178   2.298  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.206  -4.842   3.466  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.591  -1.490   2.654  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.697  -2.697   2.010  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.180  -2.167  -1.513  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.846  -3.240  -0.311  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.509  -1.644  -1.031  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.180  -1.412   0.678  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.289   0.793  -0.423  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.238   0.735  -4.989  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.908  -0.347  -4.522  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.751   1.431  -4.314  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.587   1.787   1.648  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.343   0.116   2.169  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.070   1.313   2.416  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.138   2.464  -0.947  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.222   2.585   0.558  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.740  -0.358  -1.719  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.814   0.255  -0.352  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.180  -3.829  -3.324  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.385  -3.101  -2.900  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.588  -2.383  -4.160  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.961  -2.015  -3.666  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.491  -3.669  -1.972  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.694  -2.411  -1.688  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.279  -2.945   0.415  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.205   0.983  -0.619  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.618   0.400  -2.126  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.913  -0.037  -4.072  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.484   2.814  -4.266  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.651   1.796  -5.460  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.157   1.714  -3.757  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.221  -4.285   0.165  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.076  -1.339   2.223  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.371  -0.612   1.596  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.355  -2.326   1.979  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.192  -3.063  -0.894  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.498  -0.022   1.306  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   44    8    3    6                                             
CONECT    6    5    7                                                       
CONECT    7    6   49   50   51                                             
CONECT    8    5    9                                                       
CONECT    9    8   10   52   53                                             
CONECT   10   11   44    9   45                                             
CONECT   11   10   12   54   55                                             
CONECT   12   11   13   56   57                                             
CONECT   13   12   18   14   58                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   59   60   61                                             
CONECT   17   15                                                            
CONECT   18   19   20   45   13                                             
CONECT   19   18   62   63   64                                             
CONECT   20   18   21   65   66                                             
CONECT   21   22   20                                                       
CONECT   22   21   23   45   67                                             
CONECT   23   42   22   24   68                                             
CONECT   24   23   25                                                       
CONECT   25   26   24   40   27                                             
CONECT   26   25   69   70   71                                             
CONECT   27   35   25   28   72                                             
CONECT   28   27   29   73   74                                             
CONECT   29   40   30   28   75                                             
CONECT   30   29   31                                                       
CONECT   31   35   32   30   76                                             
CONECT   32   33   31                                                       
CONECT   33   34   32   77                                                  
CONECT   34   35   33   78                                                  
CONECT   35   27   31   34   36                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   79   80   81                                             
CONECT   39   37                                                            
CONECT   40   41   42   25   29                                             
CONECT   41   40   82                                                       
CONECT   42   44   23   40   43                                             
CONECT   43   42   83   84   85                                             
CONECT   44   42   10    5   86                                             
CONECT   45   18   10   22   87                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   41                                                            
CONECT   83   43                                                            
CONECT   84   43                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  188    0
END

RDKit          3D

87 94  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₁₃

Average Mass

634.6750 Da

Monoisotopic Mass

634.26254 Da

IUPAC Name

methyl (1R,4S,5R,6S,7R,8S,10S,14S,15R,16R,18S,19S,22R,23R,26S)-14,23-bis(acetyloxy)-7-hydroxy-4-methoxy-6,16,22-trimethyl-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1^{8,15}.0^{1,5}.0^{6,18}.0^{7,16}.0^{10,14}.0^{22,26}]heptacos-12-ene-4-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]12[C@@]3([H])O[C@]4([H])OC([H])=C([H])[C@]4(OC(=O)C([H])([H])[H])[C@]([H])(C3([H])[H])[C@]1(O[C@]1([H])[C@@]3([H])OC([H])([H])[C@@]4(C([H])([H])[H])[C@]3([H])[C@]3(C([H])([H])O[C@](OC([H])([H])[H])(C(=O)OC([H])([H])[H])[C@@]3([H])[C@]21C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H42O13/c1-15(33)42-18-8-9-29-14-41-31(38-7,24(35)37-6)23(29)27(4)22(20-21(29)26(18,3)13-40-20)45-28(5)17-12-19(32(27,28)36)43-25-30(17,10-11-39-25)44-16(2)34/h10-11,17-23,25,36H,8-9,12-14H2,1-7H3/t17-,18-,19+,20+,21-,22-,23+,25+,26-,27-,28-,29-,30+,31+,32+/m1/s1

InChI Key

QVCXMMRHQLCTDQ-GICAPXIDSA-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
Melia azedarach	JEOL database	Tan, Q. -G., et al, J. Nat. Prod. 73, 693 (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	2.1	ALOGPS
logP	0.71	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	154.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.35 m³·mol⁻¹	ChemAxon
Polarizability	62.74 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Tan, Q. -G., et al. (2010). Tan, Q. -G., et al, J. Nat. Prod. 73, 693 (2010). J. Nat. Prod..

Showing NP-Card for 3,20-diacetoxy-11-methoxymeliacarpinin (NP0035275)

MOL for NP0035275 (3,20-diacetoxy-11-methoxymeliacarpinin)

3D MOL for NP0035275 (3,20-diacetoxy-11-methoxymeliacarpinin)

3D SDF for NP0035275 (3,20-diacetoxy-11-methoxymeliacarpinin)

3D-SDF for NP0035275 (3,20-diacetoxy-11-methoxymeliacarpinin)

PDB for NP0035275 (3,20-diacetoxy-11-methoxymeliacarpinin)

3D PDB for NP0035275 (3,20-diacetoxy-11-methoxymeliacarpinin)

SMILES for NP0035275 (3,20-diacetoxy-11-methoxymeliacarpinin)

INCHI for NP0035275 (3,20-diacetoxy-11-methoxymeliacarpinin)

Structure for NP0035275 (3,20-diacetoxy-11-methoxymeliacarpinin)

3D Structure for NP0035275 (3,20-diacetoxy-11-methoxymeliacarpinin)