NP-MRD: Showing NP-Card for scaphopetalumate (NP0030665)

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Record Information

Version

2.0

Created at

2021-06-19 21:57:37 UTC

Updated at

2021-06-29 23:58:47 UTC

NP-MRD ID

NP0030665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

scaphopetalumate

Provided By

JEOL Database JEOL Logo

Description

Scaphopetalumate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. scaphopetalumate is found in Erythrina sigmoidea and Scaphopetalum thonneri. scaphopetalumate was first documented in 2003 (Vardamides, J. C., et al.). Based on a literature review very few articles have been published on Scaphopetalumate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123573D          

102107  0  0  0  0            999 V2000
    8.3407   -6.6560    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6122   -6.5536   -0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8794   -5.6323   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845   -4.7989   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113   -3.8904   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393   -3.0169   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -2.3901    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -1.5019    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -0.9756    1.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -1.3713   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -0.5300    0.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3445    0.9214   -0.1691 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1935    1.8782    0.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1558    1.4994   -0.5473 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0035    1.7703   -2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192123573D          

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 24 38  1  0  0  0  0
 43 44  2  0  0  0  0
 12 11  1  0  0  0  0
 44 45  1  0  0  0  0
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 45  3  2  0  0  0  0
 11 40  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 14 21  1  0  0  0  0
  8  9  2  0  0  0  0
 24 25  1  0  0  0  0
  3  2  1  0  0  0  0
 38 37  1  0  0  0  0
  2  1  1  0  0  0  0
 37 36  1  0  0  0  0
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 32 33  1  6  0  0  0
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 32 31  1  0  0  0  0
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  7 52  1  0  0  0  0
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 43100  1  0  0  0  0
 44101  1  0  0  0  0
  4 50  1  0  0  0  0
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 46102  1  0  0  0  0
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 29 81  1  0  0  0  0
 35 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C6=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C6[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O6/c1-35(2)19-21-40(34(43)44)22-20-38(6)26(27(40)24-35)11-13-31-37(5)17-16-32(36(3,4)30(37)15-18-39(31,38)7)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-12,14,23,27,30-32,41H,13,15-22,24H2,1-8H3,(H,43,44)/b14-10+/t27-,30-,31+,32-,37-,38+,39+,40-/m0/s1

> <INCHI_KEY>
COZSPNKIIUVCFK-WVLCZHCKSA-N

> <FORMULA>
C40H56O6

> <MOLECULAR_WEIGHT>
632.882

> <EXACT_MASS>
632.407689523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.79461606197107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
8.02

> <JCHEM_LOGP>
9.167487564

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.867764235417196

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744255924689892

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8888152455540075

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
181.63630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
    8.3407   -6.6560    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6122   -6.5536   -0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8794   -5.6323   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845   -4.7989   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113   -3.8904   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393   -3.0169   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -2.3901    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -1.5019    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -0.9756    1.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -1.3713   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -0.5300    0.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3445    0.9214   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    1.8782    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 86  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       8.341  -6.656   0.875  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.612  -6.554  -0.519  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.879  -5.632  -1.223  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.885  -4.799  -0.707  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.211  -3.890  -1.543  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.139  -3.017  -1.045  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.183  -2.390   0.142  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.119  -1.502   0.655  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.194  -0.976   1.755  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.105  -1.371  -0.231  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.001  -0.530   0.166  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.345   0.921  -0.169  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.194   1.878   0.136  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.156   1.499  -0.547  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.004   1.770  -2.065  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.459  -0.009  -0.219  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.850  -0.412  -0.747  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.946   0.400  -0.053  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.807   1.942  -0.193  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.195   2.308  -1.658  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.319   2.369   0.115  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.142   3.895  -0.035  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.295   4.705   0.473  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.489   4.227   0.878  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.544   5.237   1.351  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.399   5.582   2.849  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.193   6.862   3.228  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.596   6.773   4.713  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.302   8.107   3.053  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.455   7.024   2.345  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.021   5.675   1.900  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.023   4.879   1.008  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.313   5.293  -0.443  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.747   6.161  -1.089  0.00  0.00           O+0
HETATM   35  O   UNK     0      -7.364   4.652  -0.994  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.284   3.370   1.218  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.290   2.499   0.451  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.802   2.721   0.849  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.627   2.192   2.304  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.695  -1.032  -0.528  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.353  -2.413   0.100  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.913  -1.296  -2.032  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.529  -3.848  -2.909  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.521  -4.677  -3.431  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.184  -5.555  -2.586  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.153  -6.359  -3.122  0.00  0.00           O+0
HETATM   47  H   UNK     0       7.311  -6.983   1.052  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.552  -5.712   1.389  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.008  -7.418   1.289  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.609  -4.849   0.341  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.294  -2.883  -1.717  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.027  -2.489   0.814  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.854  -0.609   1.253  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.221   1.232   0.414  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.670   1.004  -1.211  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.499   2.889  -0.160  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.059   1.904   1.226  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.241   2.798  -2.340  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.609   1.113  -2.684  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.030   1.634  -2.411  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.551  -0.048   0.880  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.055  -1.466  -0.533  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.927  -0.308  -1.833  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.913   0.106   1.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.922   0.069  -0.428  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.147   1.852  -1.948  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.483   1.939  -2.392  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.285   3.387  -1.813  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.183   2.181   1.188  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.248   4.213   0.513  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.990   4.185  -1.078  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.115   5.780   0.491  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.306   6.173   0.823  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.768   4.743   3.450  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.343   5.703   3.121  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.116   7.681   5.038  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.265   5.925   4.895  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.716   6.647   5.353  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.952   8.209   2.020  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.848   9.022   3.311  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.417   8.056   3.698  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.229   7.585   2.884  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.225   7.617   1.450  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.966   5.845   1.368  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.282   5.098   2.796  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.431   5.049  -1.888  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.244   3.121   2.285  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.300   3.105   0.900  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.451   2.703  -0.611  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.563   1.448   0.602  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.592   2.239   2.653  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.209   2.761   3.030  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.974   1.160   2.407  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.204  -3.101   0.044  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.478  -2.904  -0.417  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.083  -2.313   1.157  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.384  -0.458  -2.547  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.571  -2.158  -2.191  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.029  -1.523  -2.542  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.012  -3.162  -3.577  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.773  -4.641  -4.486  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.483  -6.890  -2.371  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3    1                                                       
CONECT    3   45    4    2                                                  
CONECT    4    3    5   50                                                  
CONECT    5    6   43    4                                                  
CONECT    6    7    5   51                                                  
CONECT    7    8    6   52                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   10   12   40   53                                             
CONECT   12   11   13   54   55                                             
CONECT   13   12   14   56   57                                             
CONECT   14   16   21   15   13                                             
CONECT   15   14   58   59   60                                             
CONECT   16   14   17   40   61                                             
CONECT   17   16   18   62   63                                             
CONECT   18   17   19   64   65                                             
CONECT   19   38   20   18   21                                             
CONECT   20   19   66   67   68                                             
CONECT   21   22   14   19   69                                             
CONECT   22   21   23   70   71                                             
CONECT   23   24   22   72                                                  
CONECT   24   23   38   25                                                  
CONECT   25   24   32   26   73                                             
CONECT   26   27   25   74   75                                             
CONECT   27   30   26   28   29                                             
CONECT   28   27   76   77   78                                             
CONECT   29   27   79   80   81                                             
CONECT   30   31   27   82   83                                             
CONECT   31   30   32   84   85                                             
CONECT   32   36   25   33   31                                             
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   86                                                       
CONECT   36   37   32   87   88                                             
CONECT   37   38   36   89   90                                             
CONECT   38   19   24   37   39                                             
CONECT   39   38   91   92   93                                             
CONECT   40   11   41   42   16                                             
CONECT   41   40   94   95   96                                             
CONECT   42   40   97   98   99                                             
CONECT   43    5   44  100                                                  
CONECT   44   43   45  101                                                  
CONECT   45   44    3   46                                                  
CONECT   46   45  102                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   46                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  214    0
END

RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
    8.3407   -6.6560    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6122   -6.5536   -0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8794   -5.6323   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845   -4.7989   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113   -3.8904   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393   -3.0169   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -2.3901    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -1.5019    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -0.9756    1.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -1.3713   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -0.5300    0.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3445    0.9214   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    1.8782    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    1.4994   -0.5473 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0035    1.7703   -2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.0087   -0.2188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8503   -0.4121   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460    0.4002   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070    1.9419   -0.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1946    2.3077   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    2.3691    0.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1420    3.8948   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951    4.7052    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893    4.2272    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    5.2371    1.3508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3995    5.5817    2.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928    6.8623    3.2278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5960    6.7730    4.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    8.1071    3.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4552    7.0237    2.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211    5.6750    1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227    4.8787    1.0075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3128    5.2931   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475    6.1611   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3635    4.6521   -0.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    3.3703    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899    2.4991    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    2.7215    0.8490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6266    2.1924    2.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -1.0317   -0.5284 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3527   -2.4130    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -1.2957   -2.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5287   -3.8481   -2.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5206   -4.6774   -3.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -5.5554   -2.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1532   -6.3594   -3.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108   -6.9828    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -5.7124    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079   -7.4177    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086   -4.8495    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -2.8827   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -2.4885    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -0.6094    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    1.2317    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    1.0038   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.8889   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    1.9040    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    2.7976   -2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    1.1135   -2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    1.6337   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0547   -1.4656   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -0.3080   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.1064    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2478    4.2125    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    4.1852   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    5.7798    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7678    4.7433    3.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431    5.7032    3.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163    7.6808    5.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2650    5.9248    4.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    6.6466    5.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    8.2085    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    9.0216    3.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    8.0557    3.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2285    7.5852    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2254    7.6165    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9661    5.8450    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2821    5.0978    2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4315    5.0490   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444    3.1211    2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3002    3.1046    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510    2.7027   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629    1.4475    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921    2.2391    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094    2.7614    3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737    1.1597    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -3.1013    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -2.9037   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -2.3126    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -0.4583   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -2.1584   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -1.5230   -2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -3.1622   -3.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7733   -4.6405   -4.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4834   -6.8904   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
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 35 86  1  0
M  END

View in JSmol

Synonyms

Value	Source
Scaphopetalumic acid	Generator
3beta-O-e-Feruloyl oleanolic acid	MeSH
3-O-Feruloyloleanolic acid	MeSH

Chemical Formula

C₄₀H₅₆O₆

Average Mass

632.8820 Da

Monoisotopic Mass

632.40769 Da

IUPAC Name

(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C6=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C6[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H56O6/c1-35(2)19-21-40(34(43)44)22-20-38(6)26(27(40)24-35)11-13-31-37(5)17-16-32(36(3,4)30(37)15-18-39(31,38)7)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-12,14,23,27,30-32,41H,13,15-22,24H2,1-8H3,(H,43,44)/b14-10+/t27-,30-,31+,32-,37-,38+,39+,40-/m0/s1

InChI Key

COZSPNKIIUVCFK-WVLCZHCKSA-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
Erythrina sigmoidea	LOTUS Database	35616633
Scaphopetalum thonneri	JEOL database	Vardamides, J. C., et al., Phytochemistry 62, 647 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Coumaric acid or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Anisole
Styrene
Phenol ether
Phenoxy compound
Methoxybenzene
Phenol
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	8.02	ALOGPS
logP	9.17	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	181.64 m³·mol⁻¹	ChemAxon
Polarizability	74.79 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101232308

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Vardamides, J. C., et al. (2003). Vardamides, J. C., et al., Phytochemistry 62, 647 (2003). Phytochem..

Showing NP-Card for scaphopetalumate (NP0030665)

MOL for NP0030665 (scaphopetalumate)

3D MOL for NP0030665 (scaphopetalumate)

3D SDF for NP0030665 (scaphopetalumate)

3D-SDF for NP0030665 (scaphopetalumate)

PDB for NP0030665 (scaphopetalumate)

3D PDB for NP0030665 (scaphopetalumate)

SMILES for NP0030665 (scaphopetalumate)

INCHI for NP0030665 (scaphopetalumate)

Structure for NP0030665 (scaphopetalumate)

3D Structure for NP0030665 (scaphopetalumate)