NP-MRD: Showing NP-Card for (24S)-cycloart-25-ene-3beta,24-diol-3beta-trans-ferulate (NP0027969)

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Record Information

Version

1.0

Created at

2021-06-19 19:59:10 UTC

Updated at

2021-06-29 23:54:27 UTC

NP-MRD ID

NP0027969

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(24S)-cycloart-25-ene-3beta,24-diol-3beta-trans-ferulate

Provided By

JEOL Database JEOL Logo

Description

(24S)-cycloart-25-ene-3beta,24-diol-3beta-trans-ferulate is found in rice bran. It was first documented in 2005 (Luo, H.-F., et al.). Based on a literature review very few articles have been published on CHEMBL499102.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121593D          

103108  0  0  0  0            999 V2000
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M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192121593D          

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M  END
> <DATABASE_ID>
NP0027969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]33C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H])C([H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O5/c1-25(2)29(41)12-9-26(3)28-17-19-38(7)33-15-14-32-36(4,5)34(18-20-39(32)24-40(33,39)22-21-37(28,38)6)45-35(43)16-11-27-10-13-30(42)31(23-27)44-8/h10-11,13,16,23,26,28-29,32-34,41-42H,1,9,12,14-15,17-22,24H2,2-8H3/b16-11+/t26-,28-,29+,32+,33+,34+,37-,38+,39-,40+/m1/s1

> <INCHI_KEY>
DIFORLMUHJRMIX-YZDLDEMKSA-N

> <FORMULA>
C40H58O5

> <MOLECULAR_WEIGHT>
618.899

> <EXACT_MASS>
618.428424968

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.4485768620578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
7.17

> <JCHEM_LOGP>
8.947439113333337

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.99620697653915

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86776096741317

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4880864283110702

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
180.48799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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 45101  1  0
 45102  1  0
 45103  1  0
 20 75  1  0
 20 76  1  0
 20 77  1  0
  7 55  1  0
  7 56  1  0
  6 53  1  0
  6 54  1  0
  4 51  1  1
  3 48  1  0
  3 49  1  0
  3 50  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
  5 52  1  0
  1 46  1  0
  1 47  1  0
 21 78  1  0
 21 79  1  0
 21 80  1  0
 26 82  1  0
 27 83  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
 32 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      -4.882  -3.384   9.103  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.792  -4.076   9.479  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.337  -4.049  10.917  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.936  -4.932   8.565  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.218  -6.295   8.886  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.098  -4.768   7.043  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.588  -3.415   6.527  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.553  -3.304   4.976  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.979  -3.374   4.416  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.823  -1.994   4.544  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.370  -1.921   5.097  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.486  -1.171   4.066  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.522  -0.548   3.084  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.991   0.798   3.720  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.046  -0.308   1.659  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.081   0.823   1.587  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.626   0.965   0.168  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.527   1.498  -0.763  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.971   1.740  -2.248  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.172   2.717  -2.296  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.424   0.442  -2.952  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.220   2.410  -3.010  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.118   2.537  -4.408  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.468   3.554  -5.083  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.255   4.368  -4.626  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.041   3.587  -6.498  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.816   2.715  -7.050  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.239   2.770  -8.457  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.340   3.070  -9.491  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.769   3.087 -10.818  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.094   2.793 -11.107  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.489   2.815 -12.417  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.010   2.476 -10.100  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.281   2.203 -10.540  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.247   1.888  -9.544  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.574   2.460  -8.773  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.526   1.617  -2.888  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.905   1.380  -1.431  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.776   0.685  -0.686  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.772  -0.821  -0.735  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.069  -0.145   0.596  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.518  -0.185   1.091  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.846  -1.083   2.298  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.628  -1.662   3.027  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.186  -2.954   2.276  0.00  0.00           C+0
HETATM   46  H   UNK     0      -5.449  -2.792   9.816  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.253  -3.383   8.083  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.347  -5.058  11.341  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.980  -3.421  11.543  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.319  -3.652  10.985  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.880  -4.762   8.809  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.185  -6.395   8.846  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.538  -5.573   6.548  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.145  -4.936   6.766  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.197  -2.599   6.930  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.579  -3.275   6.928  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.991  -4.167   4.597  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.982  -3.438   3.327  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.564  -2.498   4.713  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.509  -4.266   4.761  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.395  -1.177   5.004  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.057  -2.916   5.264  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.360  -1.392   6.057  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.154  -1.878   3.560  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.132  -0.430   4.551  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.134   1.440   3.954  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.524   0.667   4.665  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.644   1.375   3.062  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.602  -1.217   1.389  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.912   0.609   2.269  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.649   1.782   1.891  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.467   1.664   0.198  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.020   0.003  -0.176  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.267   2.490  -0.359  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.425   2.991  -3.326  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.950   3.642  -1.753  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.072   2.275  -1.858  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.618  -0.291  -3.037  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.253  -0.036  -2.420  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.780   0.644  -3.968  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.373   3.410  -2.580  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.480   4.402  -7.064  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.263   1.920  -6.457  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.706   3.283  -9.279  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.075   3.321 -11.620  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.438   2.582 -12.398  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.974   0.974  -9.006  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.200   1.704 -10.050  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.392   2.726  -8.854  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.256   2.218  -7.965  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.437   0.662  -3.420  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.338   2.154  -3.392  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.127   2.335  -0.940  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.830   0.795  -1.417  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.171  -1.343  -0.861  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.583  -1.331  -1.247  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.822   0.843   1.325  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.186  -0.497   0.279  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.466  -0.503   2.994  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.501  -1.887   1.945  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.983  -2.781   1.217  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.289  -3.407   2.711  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.971  -3.716   2.301  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   48   49   50                                             
CONECT    4    6    2    5   51                                             
CONECT    5    4   52                                                       
CONECT    6    7    4   53   54                                             
CONECT    7    8    6   55   56                                             
CONECT    8   10    7    9   57                                             
CONECT    9    8   58   59   60                                             
CONECT   10   11   44    8   61                                             
CONECT   11   12   10   62   63                                             
CONECT   12   13   11   64   65                                             
CONECT   13   12   14   15   44                                             
CONECT   14   13   66   67   68                                             
CONECT   15   13   16   41   69                                             
CONECT   16   17   15   70   71                                             
CONECT   17   18   16   72   73                                             
CONECT   18   39   17   74   19                                             
CONECT   19   20   18   22   21                                             
CONECT   20   19   75   76   77                                             
CONECT   21   19   78   79   80                                             
CONECT   22   23   37   19   81                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27   82                                                  
CONECT   27   26   28   83                                                  
CONECT   28   29   36   27                                                  
CONECT   29   28   30   84                                                  
CONECT   30   31   29   85                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31   86                                                       
CONECT   33   36   31   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   87   88   89                                             
CONECT   36   28   33   90                                                  
CONECT   37   38   22   91   92                                             
CONECT   38   39   37   93   94                                             
CONECT   39   18   38   40   41                                             
CONECT   40   39   41   95   96                                             
CONECT   41   42   15   39   40                                             
CONECT   42   41   43   97   98                                             
CONECT   43   42   44   99  100                                             
CONECT   44   10   45   43   13                                             
CONECT   45   44  101  102  103                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   32                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  216    0
END

RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
   -4.8818   -3.3837    9.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922   -4.0760    9.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -4.0494   10.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -4.9317    8.5645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2184   -6.2949    8.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -4.7682    7.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -3.4150    6.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -3.3044    4.9764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9788   -3.3742    4.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -1.9942    4.5444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3703   -1.9208    5.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -1.1706    4.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -0.5476    3.0837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9914    0.7981    3.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -0.3075    1.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0810    0.8226    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    0.9646    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    1.4982   -0.7625 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9708    1.7396   -2.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1715    2.7167   -2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.4416   -2.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    2.4096   -3.0103 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1181    2.5368   -4.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    3.5535   -5.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    4.3680   -4.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    3.5870   -6.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    2.7149   -7.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    2.7703   -8.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    3.0703   -9.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    3.0868  -10.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    2.7928  -11.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    2.8152  -12.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    2.4758  -10.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807    2.2034  -10.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470    1.8876   -9.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    2.4601   -8.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    1.6168   -2.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    1.3799   -1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    0.6854   -0.6862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7720   -0.8206   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -0.1452    0.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5182   -0.1847    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459   -1.0825    2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -1.6620    3.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1855   -2.9540    2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4486   -2.7917    9.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -3.3830    8.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469   -5.0584   11.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -3.4209   11.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈O₅

Average Mass

618.8990 Da

Monoisotopic Mass

618.42842 Da

IUPAC Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]33C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H])C([H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C40H58O5/c1-25(2)29(41)12-9-26(3)28-17-19-38(7)33-15-14-32-36(4,5)34(18-20-39(32)24-40(33,39)22-21-37(28,38)6)45-35(43)16-11-27-10-13-30(42)31(23-27)44-8/h10-11,13,16,23,26,28-29,32-34,41-42H,1,9,12,14-15,17-22,24H2,2-8H3/b16-11+/t26-,28-,29+,32+,33+,34+,37-,38+,39-,40+/m1/s1

InChI Key

DIFORLMUHJRMIX-YZDLDEMKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Oryza sativa	JEOL database	Luo, H.-F., et al, J. Nat. Prod. 68, 94 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Triterpenoid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
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	7.17	ALOGPS
logP	8.95	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	180.49 m³·mol⁻¹	ChemAxon
Polarizability	75.45 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

9597072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11422190

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Luo, H.-F., et al. (2005). Luo, H.-F., et al, J. Nat. Prod. 68, 94 (2005). J. Nat. Prod..

Showing NP-Card for (24S)-cycloart-25-ene-3beta,24-diol-3beta-trans-ferulate (NP0027969)

MOL for NP0027969 ((24S)-cycloart-25-ene-3beta,24-diol-3beta-trans-ferulate)

3D MOL for NP0027969 ((24S)-cycloart-25-ene-3beta,24-diol-3beta-trans-ferulate)

3D SDF for NP0027969 ((24S)-cycloart-25-ene-3beta,24-diol-3beta-trans-ferulate)

3D-SDF for NP0027969 ((24S)-cycloart-25-ene-3beta,24-diol-3beta-trans-ferulate)

PDB for NP0027969 ((24S)-cycloart-25-ene-3beta,24-diol-3beta-trans-ferulate)

3D PDB for NP0027969 ((24S)-cycloart-25-ene-3beta,24-diol-3beta-trans-ferulate)

SMILES for NP0027969 ((24S)-cycloart-25-ene-3beta,24-diol-3beta-trans-ferulate)

INCHI for NP0027969 ((24S)-cycloart-25-ene-3beta,24-diol-3beta-trans-ferulate)

Structure for NP0027969 ((24S)-cycloart-25-ene-3beta,24-diol-3beta-trans-ferulate)

3D Structure for NP0027969 ((24S)-cycloart-25-ene-3beta,24-diol-3beta-trans-ferulate)