NP-MRD: Showing NP-Card for acutissimatriterpene A (NP0033673)

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Record Information

Version

2.0

Created at

2021-06-20 17:37:35 UTC

Updated at

2021-06-30 00:03:36 UTC

NP-MRD ID

NP0033673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acutissimatriterpene A

Provided By

JEOL Database JEOL Logo

Description

acutissimatriterpene A is found in Phyllanthus acutissima and Phyllanthus acutissimus. acutissimatriterpene A was first documented in 2008 (Tuchinda, P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119373D          

 98107  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202119373D          

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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
  7  8  1  0  0  0  0
 48 97  1  0  0  0  0
 48 98  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
 24 76  1  0  0  0  0
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 36 84  1  0  0  0  0
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 41 92  1  1  0  0  0
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 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]3(C(=C([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]45C([H])([H])[C@]4(C([H])([H])C([H])([H])[C@@]5([H])C4=C([H])[C@]5(OC4=O)OC([H])([H])[C@](OC([H])([H])[H])(C([H])([H])[H])C5([H])[H])[C@]12C([H])([H])[H])C([H])([H])[C@]([H])(OC3([H])[H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H50O8/c1-34(43-5)18-40(47-20-34)17-25(33(42)48-40)26-9-13-39-19-38(26,39)12-10-30-35(2)11-8-24-15-28(23-6-7-27-29(14-23)46-22-45-27)44-21-36(24,3)31(35)16-32(41)37(30,39)4/h6-8,14,17,26,28,30-32,41H,9-13,15-16,18-22H2,1-5H3/t26-,28-,30+,31+,32+,34-,35+,36-,37-,38+,39+,40+/m0/s1

> <INCHI_KEY>
FMFUJZHVPRHFHL-PWAJUPHKSA-N

> <FORMULA>
C40H50O8

> <MOLECULAR_WEIGHT>
658.832

> <EXACT_MASS>
658.35056857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
75.15678077427249

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19R)-9-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-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]-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]non-3-en-2-one

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
5.8187548620000005

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.19132511085857684

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
177.64730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19R)-9-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-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]-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]non-3-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98107  0  0  0  0  0  0  0  0999 V2000
   -1.3098  -10.9969   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897  -10.0471    0.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1124   -5.0741    2.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 82  1  0
 33 83  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      -1.310 -10.997  -0.224  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.290 -10.047   0.833  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.628  -8.812   0.553  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.364  -8.023  -0.539  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.861  -8.960   0.247  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.465  -7.716   0.617  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.729  -7.207   1.731  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.552  -5.752   1.555  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.112  -5.074   2.555  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.236  -3.615   2.826  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.376  -3.185   4.038  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.141  -1.677   3.854  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.202  -1.439   2.346  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.671  -2.357   1.506  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.803  -2.667   1.707  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.683  -2.589   0.481  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.139  -1.176   0.103  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.026  -0.124   0.296  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.253   1.248  -0.472  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.618   1.904  -0.155  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.220   0.970  -2.013  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.113   2.217  -2.842  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.618   3.377  -2.379  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.719   4.659  -3.180  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.399   5.747  -2.327  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.419   7.074  -3.064  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.306   7.947  -3.026  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.310   9.159  -3.725  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.433   9.471  -4.457  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.519   8.630  -4.508  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.544   7.429  -3.829  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.520   9.121  -5.288  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.941  10.372  -5.713  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.613  10.598  -5.196  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.718   5.917  -1.070  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.746   4.714  -0.283  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.006   3.543  -0.982  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.486   3.953  -1.153  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.035   2.191  -0.169  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.202   2.353   1.350  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.496   1.008   2.030  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.734   0.537   1.489  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.649  -0.028   1.830  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.864   0.424   2.690  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.709  -6.083   3.438  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.310  -5.842   4.470  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.477  -7.323   2.936  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.566  -8.008   1.849  0.00  0.00           C+0
HETATM   49  H   UNK     0      -1.756 -11.918   0.160  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.300 -11.228  -0.572  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.928 -10.646  -1.054  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.430  -7.936  -0.298  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.300  -8.530  -1.507  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.958  -7.017  -0.675  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.065  -9.160  -0.810  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.320  -9.763   0.836  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.048  -5.306   0.711  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.287  -3.386   3.053  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.589  -3.708   4.045  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.866  -3.402   4.994  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.827  -1.372   4.264  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.923  -1.149   4.403  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.413  -2.981   1.995  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.019  -2.043   0.529  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.573  -3.217   0.606  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.133  -3.019  -0.366  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.480  -1.208  -0.937  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.022  -0.918   0.696  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.145  -0.537  -0.211  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.420   1.163  -0.084  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.607   2.485   0.767  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.936   2.605  -0.934  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.139   0.452  -2.313  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.384   0.313  -2.280  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.524   2.160  -3.849  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.286   4.505  -4.107  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.289   4.970  -3.481  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.436   5.459  -2.102  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.570   7.678  -2.437  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.541   9.829  -3.690  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.416   6.786  -3.892  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.591  11.190  -5.380  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.897  10.382  -6.809  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.261   4.963   0.667  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.790   4.479  -0.056  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.038   3.204  -1.734  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.606   4.913  -1.666  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.987   4.056  -0.185  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.839   1.631  -0.541  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.652   2.840   1.831  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.067   3.006   1.514  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.672   1.182   3.098  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.003  -0.233   2.019  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.606  -0.375   2.800  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.550   0.708   3.701  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.379   1.296   2.304  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.454  -7.381   1.996  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.528  -8.679   2.718  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1                                                       
CONECT    3   48    5    2    4                                             
CONECT    4    3   52   53   54                                             
CONECT    5    3    6   55   56                                             
CONECT    6    5    7                                                       
CONECT    7   47    6   48    8                                             
CONECT    8    9    7   57                                                  
CONECT    9   10    8   45                                                  
CONECT   10   11   15   58    9                                             
CONECT   11   12   10   59   60                                             
CONECT   12   13   11   61   62                                             
CONECT   13   12   14   43   15                                             
CONECT   14   13   15   63   64                                             
CONECT   15   10   14   16   13                                             
CONECT   16   15   17   65   66                                             
CONECT   17   18   16   67   68                                             
CONECT   18   69   19   43   17                                             
CONECT   19   21   39   18   20                                             
CONECT   20   19   70   71   72                                             
CONECT   21   19   22   73   74                                             
CONECT   22   23   21   75                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25   76   77                                             
CONECT   25   26   35   24   78                                             
CONECT   26   25   31   27                                                  
CONECT   27   28   26   79                                                  
CONECT   28   29   27   80                                                  
CONECT   29   28   30   34                                                  
CONECT   30   31   29   32                                                  
CONECT   31   26   30   81                                                  
CONECT   32   30   33                                                       
CONECT   33   32   34   82   83                                             
CONECT   34   33   29                                                       
CONECT   35   25   36                                                       
CONECT   36   35   37   84   85                                             
CONECT   37   39   38   36   23                                             
CONECT   38   37   86   87   88                                             
CONECT   39   37   89   19   40                                             
CONECT   40   39   41   90   91                                             
CONECT   41   42   40   43   92                                             
CONECT   42   41   93                                                       
CONECT   43   44   41   18   13                                             
CONECT   44   43   94   95   96                                             
CONECT   45   47    9   46                                                  
CONECT   46   45                                                            
CONECT   47    7   45                                                       
CONECT   48    3    7   97   98                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    8                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   31                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
CONECT   97   48                                                            
CONECT   98   48                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  214    0
END

RDKit          3D

98107  0  0  0  0  0  0  0  0999 V2000
   -1.3098  -10.9969   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897  -10.0471    0.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -8.8118    0.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3644   -8.0231   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -8.9596    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -7.7164    0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -7.2068    1.7314 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5515   -5.7520    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -5.0741    2.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -3.6151    2.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3761   -3.1848    4.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411   -1.6765    3.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -1.4386    2.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6706   -2.3568    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -2.6667    1.7074 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6829   -2.5887    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -1.1762    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -0.1235    0.2958 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2528    1.2481   -0.4720 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6184    1.9040   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.9703   -2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    2.2171   -2.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    3.3775   -2.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    4.6586   -3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    5.7469   -2.3270 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4193    7.0735   -3.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    7.9473   -3.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    9.1587   -3.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    9.4707   -4.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    8.6298   -4.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    7.4292   -3.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    9.1207   -5.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   10.3719   -5.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   10.5975   -5.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    5.9171   -1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    4.7142   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    3.5430   -0.9820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4856    3.9526   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    2.1906   -0.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2016    2.3532    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    1.0082    2.0298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7344    0.5367    1.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -0.0277    1.8296 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8642    0.4237    2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -6.0829    3.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -5.8421    4.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -7.3233    2.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -8.0082    1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562  -11.9185    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996  -11.2278   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283  -10.6461   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297   -7.9360   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -8.5303   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -7.0170   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -9.1596   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -9.7633    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -5.3061    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -3.3861    3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -3.7085    4.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -3.4020    4.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -1.3718    4.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -1.1492    4.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -2.9805    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187   -2.0428    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -3.2172    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -3.0194   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -1.2077   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -0.9182    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.5370   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199    1.1635   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    2.4849    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    2.6053   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    0.4515   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841    0.3125   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    2.1601   -3.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    4.5053   -4.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887    4.9699   -3.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    5.4592   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    7.6781   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    9.8292   -3.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    6.7864   -3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   11.1897   -5.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   10.3823   -6.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    4.9628    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    4.4792   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    3.2043   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    4.9127   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    4.0565   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    1.6310   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522    2.8398    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    3.0055    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    1.1819    3.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031   -0.2329    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -0.3746    2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501    0.7084    3.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    1.2960    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -7.3807    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -8.6792    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 83  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₀O₈

Average Mass

658.8320 Da

Monoisotopic Mass

658.35057 Da

IUPAC Name

(5S,8S)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19R)-9-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-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]-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]non-3-en-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]3(C(=C([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]45C([H])([H])[C@]4(C([H])([H])C([H])([H])[C@@]5([H])C4=C([H])[C@]5(OC4=O)OC([H])([H])[C@](OC([H])([H])[H])(C([H])([H])[H])C5([H])[H])[C@]12C([H])([H])[H])C([H])([H])[C@]([H])(OC3([H])[H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H50O8/c1-34(43-5)18-40(47-20-34)17-25(33(42)48-40)26-9-13-39-19-38(26,39)12-10-30-35(2)11-8-24-15-28(23-6-7-27-29(14-23)46-22-45-27)44-21-36(24,3)31(35)16-32(41)37(30,39)4/h6-8,14,17,26,28,30-32,41H,9-13,15-16,18-22H2,1-5H3/t26-,28-,30+,31+,32+,34-,35+,36-,37-,38+,39+,40+/m0/s1

InChI Key

FMFUJZHVPRHFHL-PWAJUPHKSA-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
Phyllanthus acutissima	JEOL database	Tuchinda, P., et al, J. Nat. Prod. 71, 655 (2008)
Phyllanthus acutissimus	LOTUS Database	35616633

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	4.87	ALOGPS
logP	5.82	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-0.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	177.65 m³·mol⁻¹	ChemAxon
Polarizability	75.16 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Tuchinda, P., et al. (2008). Tuchinda, P., et al, J. Nat. Prod. 71, 655 (2008) . J. Nat. Prod..

Showing NP-Card for acutissimatriterpene A (NP0033673)

MOL for NP0033673 (acutissimatriterpene A)

3D MOL for NP0033673 (acutissimatriterpene A)

3D SDF for NP0033673 (acutissimatriterpene A)

3D-SDF for NP0033673 (acutissimatriterpene A)

PDB for NP0033673 (acutissimatriterpene A)

3D PDB for NP0033673 (acutissimatriterpene A)

SMILES for NP0033673 (acutissimatriterpene A)

INCHI for NP0033673 (acutissimatriterpene A)

Structure for NP0033673 (acutissimatriterpene A)

3D Structure for NP0033673 (acutissimatriterpene A)