NP-MRD: Showing NP-Card for dichapetalin J (NP0031909)

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Record Information

Version

2.0

Created at

2021-06-19 22:51:38 UTC

Updated at

2021-06-30 00:00:47 UTC

NP-MRD ID

NP0031909

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dichapetalin J

Provided By

JEOL Database JEOL Logo

Description

Dichapetalin J belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. dichapetalin J is found in Dichapetalum gelonioides. dichapetalin J was first documented in 2006 (Fang, L., et al.). Based on a literature review very few articles have been published on Dichapetalin J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100513D          

 98105  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100513D          

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 29 24  1  0  0  0  0
 32 84  1  1  0  0  0
 43 41  1  0  0  0  0
 22 23  1  0  0  0  0
  7  6  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  0  0  0  0
  9 41  1  0  0  0  0
  3  2  1  0  0  0  0
 41 42  1  6  0  0  0
  2  1  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  7 52  1  1  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 10 55  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 16 64  1  6  0  0  0
 22 72  1  1  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 78  1  0  0  0  0
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 42 92  1  0  0  0  0
 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
 17 65  1  0  0  0  0
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 33 85  1  0  0  0  0
 35 86  1  0  0  0  0
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 36 89  1  0  0  0  0
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  5 51  1  0  0  0  0
  4 50  1  0  0  0  0
 46 98  1  0  0  0  0
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  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031909

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=C(/[H])[C@]1([H])OC(=O)[C@@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]12[C@]([H])(O[H])C([H])([H])[C@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])=C4C([H])([H])[C@]([H])(OC([H])([H])[C@]4(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]([H])(O[H])[C@@]31C([H])([H])[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H52O7/c1-22(19-40)14-26-16-27(34(43)46-26)28-11-13-38-20-39(28,38)33(42)18-31-35(2)12-10-24-15-29(23-6-8-25(44-5)9-7-23)45-21-36(24,3)30(35)17-32(41)37(31,38)4/h6-10,14,26-33,40-42H,11-13,15-21H2,1-5H3/b22-14+/t26-,27-,28-,29-,30+,31+,32+,33+,35-,36-,37-,38+,39+/m0/s1

> <INCHI_KEY>
KOTGYKATMONDCA-YZSQOBSSSA-N

> <FORMULA>
C39H52O7

> <MOLECULAR_WEIGHT>
632.838

> <EXACT_MASS>
632.371304014

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.33871435907795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5R)-3-[(1R,2R,3R,5R,6R,9S,14S,15R,17R,18S,19S)-3,17-dihydroxy-9-(4-methoxyphenyl)-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]docos-11-en-19-yl]-5-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]oxolan-2-one

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
3.802296630999998

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.154875959961405

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0009262507492271421

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
175.9769

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R)-3-[(1R,2R,3R,5R,6R,9S,14S,15R,17R,18S,19S)-3,17-dihydroxy-9-(4-methoxyphenyl)-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]docos-11-en-19-yl]-5-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98105  0  0  0  0  0  0  0  0999 V2000
   -1.0166    6.2196  -11.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016    5.4411  -10.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    4.7559   -9.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    3.9888   -9.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    3.2378   -7.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280    3.2389   -7.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    2.4450   -6.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9313    3.3253   -4.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    2.5389   -3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    2.3898   -2.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378    1.4603   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    0.2978   -1.7529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8849   -0.6589   -2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    0.9687   -2.4033 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2736   -0.0388   -2.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -0.6257   -1.2290 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9177    2.9680   -3.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 48  1  0
  1 49  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      -1.017   6.220 -11.434  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.002   5.441 -10.767  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.596   4.756  -9.654  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.591   3.989  -9.046  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.314   3.238  -7.900  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.028   3.239  -7.343  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.745   2.445  -6.082  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.931   3.325  -4.830  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.544   2.539  -3.596  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.390   2.390  -2.562  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.138   1.460  -1.410  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.146   0.298  -1.753  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.885  -0.659  -2.720  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.114   0.969  -2.403  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.274  -0.039  -2.575  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.723  -0.626  -1.229  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.262   0.461  -0.469  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.568  -1.343  -0.468  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.253  -2.672  -1.212  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.305  -0.399  -0.398  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.813  -1.122   0.372  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.457  -1.485   1.825  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.280  -2.605   2.144  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.007  -1.803   2.106  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.999  -0.653   2.085  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.022  -1.710   0.988  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.996  -2.866   1.157  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.833  -3.332   2.605  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.369  -2.994   3.016  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.298  -2.695   4.527  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.976  -3.770   5.371  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.309  -3.596   6.714  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.327  -4.843   7.546  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.115  -5.111   8.608  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.192  -4.197   9.129  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.978  -6.410   9.362  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.565  -6.131  10.690  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.045  -3.284   6.389  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.081  -2.706   5.151  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.099  -2.231   4.675  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.828   1.857  -3.676  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.918   2.968  -3.722  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.887   1.076  -5.015  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.594   1.917  -6.144  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.036   4.017  -7.956  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.315   4.768  -9.104  0.00  0.00           C+0
HETATM   47  H   UNK     0      -0.639   7.018 -10.786  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.493   6.691 -12.299  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.200   5.591 -11.805  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.592   3.976  -9.468  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.111   2.652  -7.448  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.433   1.589  -6.050  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.971   3.672  -4.771  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.308   4.225  -4.889  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.346   2.909  -2.558  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.104   1.041  -1.104  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.772   2.059  -0.567  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.578  -1.319  -2.193  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.207  -1.276  -3.309  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.496  -0.121  -3.453  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.461   1.687  -1.642  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.998  -0.843  -3.263  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.135   0.473  -3.019  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.553  -1.320  -1.406  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.688   0.077   0.317  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.625  -3.338  -0.611  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.172  -3.224  -1.444  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.762  -2.537  -2.169  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.585   0.458   0.225  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.122  -2.026  -0.165  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.720  -0.507   0.408  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.756  -0.649   2.471  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.545  -2.482   3.081  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.814  -0.627   2.801  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.635   0.350   1.902  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.761  -3.714   0.510  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.025  -2.555   0.951  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.053  -4.399   2.715  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.551  -2.788   3.231  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.736  -3.853   2.760  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.738  -1.716   4.754  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.062  -3.648   5.434  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.770  -4.766   4.956  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.714  -2.736   7.259  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.593  -5.591   7.245  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.399  -3.355   8.463  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.910  -3.793  10.106  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.133  -4.748   9.240  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.935  -6.940   9.396  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.242  -7.082   8.909  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.756  -5.594  10.623  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.926   2.541  -3.748  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.832   3.609  -4.606  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.856   3.620  -2.843  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.201   0.224  -5.037  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.893   0.680  -5.186  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.971   4.037  -7.541  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.491   5.348  -9.539  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3    1                                                       
CONECT    3    4   46    2                                                  
CONECT    4    5    3   50                                                  
CONECT    5    6    4   51                                                  
CONECT    6    5   45    7                                                  
CONECT    7    8   44    6   52                                             
CONECT    8    7    9   53   54                                             
CONECT    9    8   10   41                                                  
CONECT   10    9   11   55                                                  
CONECT   11   12   10   56   57                                             
CONECT   12   20   11   14   13                                             
CONECT   13   12   58   59   60                                             
CONECT   14   61   15   41   12                                             
CONECT   15   14   16   62   63                                             
CONECT   16   17   15   18   64                                             
CONECT   17   16   65                                                       
CONECT   18   16   20   26   19                                             
CONECT   19   18   66   67   68                                             
CONECT   20   12   69   18   21                                             
CONECT   21   20   22   70   71                                             
CONECT   22   24   21   23   72                                             
CONECT   23   22   73                                                       
CONECT   24   22   26   29   25                                             
CONECT   25   24   26   74   75                                             
CONECT   26   18   24   27   25                                             
CONECT   27   26   28   76   77                                             
CONECT   28   27   29   78   79                                             
CONECT   29   30   80   28   24                                             
CONECT   30   29   31   39   81                                             
CONECT   31   30   32   82   83                                             
CONECT   32   31   38   33   84                                             
CONECT   33   32   34   85                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   86   87   88                                             
CONECT   36   34   37   89   90                                             
CONECT   37   36   91                                                       
CONECT   38   32   39                                                       
CONECT   39   38   30   40                                                  
CONECT   40   39                                                            
CONECT   41   14   43    9   42                                             
CONECT   42   41   92   93   94                                             
CONECT   43   44   41   95   96                                             
CONECT   44    7   43                                                       
CONECT   45   46    6   97                                                  
CONECT   46    3   45   98                                                  
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   45                                                            
CONECT   98   46                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  210    0
END

RDKit          3D

98105  0  0  0  0  0  0  0  0999 V2000
   -1.0166    6.2196  -11.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016    5.4411  -10.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    4.7559   -9.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    3.9888   -9.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    3.2378   -7.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280    3.2389   -7.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    2.4450   -6.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9313    3.3253   -4.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    2.5389   -3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    2.3898   -2.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378    1.4603   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    0.2978   -1.7529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8849   -0.6589   -2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    0.9687   -2.4033 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2736   -0.0388   -2.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -0.6257   -1.2290 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2622    0.4605   -0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -1.3427   -0.4681 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2528   -2.6721   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -0.3993   -0.3976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8126   -1.1216    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -1.4846    1.8247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2801   -2.6046    2.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -1.8026    2.1061 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9990   -0.6532    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -1.7104    0.9876 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9959   -2.8657    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -3.3322    2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -2.9939    3.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2978   -2.6952    4.5271 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9761   -3.7699    5.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -3.5956    6.7144 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3275   -4.8430    7.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -5.1111    8.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -4.1971    9.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -6.4096    9.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -6.1308   10.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446   -3.2835    6.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -2.7057    5.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -2.2311    4.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    1.8573   -3.6760 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9177    2.9680   -3.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    1.0757   -5.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    1.9171   -6.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    4.0172   -7.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    4.7678   -9.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    7.0178  -10.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    6.6910  -12.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    5.5910  -11.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    3.9757   -9.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112    2.6524   -7.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    1.5887   -6.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    3.6716   -4.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078    4.2254   -4.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    2.9088   -2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    1.0409   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    2.0586   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -1.3195   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -1.2757   -3.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   -0.1213   -3.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    1.6869   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977   -0.8431   -3.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    0.4728   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533   -1.3201   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    0.0767    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -3.3378   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -3.2235   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -2.5367   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.4581    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -2.0257   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -0.5072    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -0.6492    2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -2.4823    3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -0.6272    2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    0.3504    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -3.7139    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -2.5547    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -4.3993    2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511   -2.7882    3.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -3.8525    2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -1.7162    4.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -3.6475    5.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -4.7658    4.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -2.7355    7.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -5.5913    7.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -3.3554    8.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -3.7933   10.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327   -4.7478    9.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -6.9397    9.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -7.0824    8.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -5.5942   10.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    2.5413   -3.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    3.6089   -4.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    3.6204   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012    0.2237   -5.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    0.6795   -5.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    4.0373   -7.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    5.3476   -9.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 61  1  1
 12 20  1  0
 16 17  1  0
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  1 49  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₂O₇

Average Mass

632.8380 Da

Monoisotopic Mass

632.37130 Da

IUPAC Name

(3S,5R)-3-[(1R,2R,3R,5R,6R,9S,14S,15R,17R,18S,19S)-3,17-dihydroxy-9-(4-methoxyphenyl)-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]docos-11-en-19-yl]-5-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]oxolan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(=C(/[H])[C@]1([H])OC(=O)[C@@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]12[C@]([H])(O[H])C([H])([H])[C@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])=C4C([H])([H])[C@]([H])(OC([H])([H])[C@]4(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]([H])(O[H])[C@@]31C([H])([H])[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C39H52O7/c1-22(19-40)14-26-16-27(34(43)46-26)28-11-13-38-20-39(28,38)33(42)18-31-35(2)12-10-24-15-29(23-6-8-25(44-5)9-7-23)45-21-36(24,3)30(35)17-32(41)37(31,38)4/h6-10,14,26-33,40-42H,11-13,15-21H2,1-5H3/b22-14+/t26-,27-,28-,29-,30+,31+,32+,33+,35-,36-,37-,38+,39+/m0/s1

InChI Key

KOTGYKATMONDCA-YZSQOBSSSA-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
Dichapetalum gelonioides	JEOL database	Fang, L., et al, J. Nat. Prod. 69, 332 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Bile acid, alcohol, or derivatives
Naphthopyran
Naphthalene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Gamma butyrolactone
Benzenoid
Pyran
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Organoheterocyclic compound
Primary alcohol
Carbonyl group
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen 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	4.27	ALOGPS
logP	3.8	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	15.15	ChemAxon
pKa (Strongest Basic)	-0.00093	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	175.98 m³·mol⁻¹	ChemAxon
Polarizability	74.34 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	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

9723875

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11549096

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fang, L., et al. (2006). Fang, L., et al, J. Nat. Prod. 69, 332 (2006). J. Nat. Prod..

Showing NP-Card for dichapetalin J (NP0031909)

MOL for NP0031909 (dichapetalin J)

3D MOL for NP0031909 (dichapetalin J)

3D SDF for NP0031909 (dichapetalin J)

3D-SDF for NP0031909 (dichapetalin J)

PDB for NP0031909 (dichapetalin J)

3D PDB for NP0031909 (dichapetalin J)

SMILES for NP0031909 (dichapetalin J)

INCHI for NP0031909 (dichapetalin J)

Structure for NP0031909 (dichapetalin J)

3D Structure for NP0031909 (dichapetalin J)