NP-MRD: Showing NP-Card for 3beta-trans-feruloyloxy-16beta-hydroxylup-20(29)-ene (NP0030619)

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Record Information

Version

1.0

Created at

2021-06-19 21:55:39 UTC

Updated at

2021-06-29 23:58:43 UTC

NP-MRD ID

NP0030619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-trans-feruloyloxy-16beta-hydroxylup-20(29)-ene

Provided By

JEOL Database JEOL Logo

Description

3Beta-trans-Feruloyloxy-16beta-hydroxylup-20(29)-en belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3beta-trans-feruloyloxy-16beta-hydroxylup-20(29)-ene is found in Celtis philippinensis and Panax ginseng. It was first documented in 2003 (Hwanga, B. Y., et al.). Based on a literature review very few articles have been published on 3beta-trans-Feruloyloxy-16beta-hydroxylup-20(29)-en.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123553D          

103108  0  0  0  0            999 V2000
    1.2485    3.5810   -5.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    4.6748   -5.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    5.3148   -5.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9239    6.5796   -4.1507 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0039    6.5587   -3.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3900    5.7166   -1.9299 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4144    6.6265   -1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184    5.0662   -0.9877 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0737    6.0661   -0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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


  Mrv1652306192123553D          

103108  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0030619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]5([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O5/c1-24(2)26-16-19-38(6)32(42)23-40(8)27(35(26)38)12-14-31-37(5)20-18-33(36(3,4)30(37)17-21-39(31,40)7)45-34(43)15-11-25-10-13-28(41)29(22-25)44-9/h10-11,13,15,22,26-27,30-33,35,41-42H,1,12,14,16-21,23H2,2-9H3/b15-11+/t26-,27+,30-,31+,32-,33-,35+,37-,38+,39+,40+/m0/s1

> <INCHI_KEY>
VTXNMTBJJJVGHJ-CJINECEASA-N

> <FORMULA>
C40H58O5

> <MOLECULAR_WEIGHT>
618.899

> <EXACT_MASS>
618.428424968

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.90132287876608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,8R,9R,10R,13R,14R,17S,19R)-4-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
8.789889544666668

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86776096744981

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3903084882771525

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
180.43560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,8R,9R,10R,13R,14R,17S,19R)-4-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-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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 19 72  1  0
 19 73  1  0
 19 74  1  0
 44100  1  0
 44101  1  0
 44102  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
 26 80  1  0
 27 81  1  0
 32 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
 10 60  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       1.248   3.581  -5.666  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.633   4.675  -5.185  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.488   5.315  -5.965  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.982   5.374  -3.880  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.924   6.580  -4.151  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.004   6.559  -3.056  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.390   5.717  -1.930  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.414   6.627  -1.133  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.418   5.066  -0.988  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.074   6.066  -0.211  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.742   4.046  -0.045  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.870   2.957  -0.766  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.904   2.023  -1.486  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.920   3.640  -1.835  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.078   2.600  -2.582  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.743   1.715  -1.640  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.106   1.041  -0.537  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.669  -0.059   0.322  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.896   0.535   1.054  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.193  -1.171  -0.639  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.682  -2.436   0.064  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.625  -3.035   0.990  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.197  -4.172   1.671  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.154  -5.355   1.010  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.688  -5.559  -0.098  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.779  -6.377   1.874  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.846  -7.651   1.460  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.462  -8.735   2.238  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.332  -8.816   3.633  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.909  -9.874   4.336  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.604 -10.853   3.640  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.160 -11.880   4.353  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.736 -10.809   2.248  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.444 -11.848   1.702  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.599 -11.840   0.287  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.156  -9.747   1.551  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.086  -2.017   2.044  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.129  -2.692   2.743  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.119  -1.750   3.158  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.387  -0.721   1.287  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.072   0.336   2.176  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.821   1.371   1.329  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.948   2.109   0.277  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.017   3.076   1.069  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.712   4.595  -2.759  0.00  0.00           C+0
HETATM   46  H   UNK     0       2.070   3.096  -5.152  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.950   3.135  -6.611  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.412   5.305  -5.377  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.241   6.353  -6.208  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.689   4.793  -6.906  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.039   5.747  -3.455  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.350   7.513  -4.102  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.396   6.546  -5.139  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.284   7.570  -2.743  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.907   6.077  -3.452  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.956   7.455  -0.661  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.891   6.092  -0.336  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.646   7.080  -1.766  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.200   4.568  -1.572  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.716   5.616   0.364  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.157   4.613   0.682  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.522   3.564   0.559  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.515   2.557  -2.218  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.443   1.198  -2.031  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.621   1.592  -0.781  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.198   4.269  -1.305  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.628   3.104  -3.252  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.711   1.969  -3.215  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.542   2.323  -1.205  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.238   0.960  -2.259  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.842   0.439  -1.085  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.670   0.866   2.068  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.330   1.383   0.519  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.716  -0.181   1.150  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.395  -1.460  -1.337  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.018  -0.790  -1.252  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.611  -2.253   0.615  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.960  -3.175  -0.698  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.226  -3.366   0.378  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.178  -6.042   2.823  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.451  -7.929   0.484  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.773  -8.067   4.188  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.812  -9.938   5.415  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.588 -12.448   3.683  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.630 -11.907  -0.217  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.180 -12.725   0.010  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.158 -10.958  -0.043  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.237  -9.678   0.471  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.491  -2.104   3.592  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.962  -2.829   2.045  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.866  -3.680   3.139  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.272  -2.642   3.777  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.101  -1.478   2.770  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.787  -0.954   3.832  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.188  -1.086   0.622  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.361   0.825   2.847  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.817  -0.134   2.826  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.638   0.832   0.841  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.295   2.095   2.003  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.549   2.571   1.850  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.580   3.842   1.607  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.713   3.587   0.439  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.503   4.015  -3.248  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   48   49   50                                             
CONECT    4    5   45    2   51                                             
CONECT    5    6    4   52   53                                             
CONECT    6    7    5   54   55                                             
CONECT    7   45    6    8    9                                             
CONECT    8    7   56   57   58                                             
CONECT    9   11    7   10   59                                             
CONECT   10    9   60                                                       
CONECT   11   12    9   61   62                                             
CONECT   12   43   14   13   11                                             
CONECT   13   12   63   64   65                                             
CONECT   14   66   15   12   45                                             
CONECT   15   14   16   67   68                                             
CONECT   16   17   15   69   70                                             
CONECT   17   18   43   16   71                                             
CONECT   18   40   17   19   20                                             
CONECT   19   18   72   73   74                                             
CONECT   20   21   18   75   76                                             
CONECT   21   22   20   77   78                                             
CONECT   22   21   23   37   79                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27   80                                                  
CONECT   27   26   28   81                                                  
CONECT   28   36   29   27                                                  
CONECT   29   30   28   82                                                  
CONECT   30   29   31   83                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31   84                                                       
CONECT   33   36   31   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   85   86   87                                             
CONECT   36   33   28   88                                                  
CONECT   37   38   39   22   40                                             
CONECT   38   37   89   90   91                                             
CONECT   39   37   92   93   94                                             
CONECT   40   18   41   95   37                                             
CONECT   41   40   42   96   97                                             
CONECT   42   41   43   98   99                                             
CONECT   43   42   44   17   12                                             
CONECT   44   43  100  101  102                                             
CONECT   45    7    4  103   14                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   32                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
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
    1.2485    3.5810   -5.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    4.6748   -5.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    5.3148   -5.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    5.3739   -3.8795 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9239    6.5796   -4.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    6.5587   -3.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    5.7166   -1.9299 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4144    6.6265   -1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184    5.0662   -0.9877 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0737    6.0661   -0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    4.0464   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    2.9565   -0.7656 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    2.0228   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    3.6403   -1.8353 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0780    2.6002   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    1.7150   -1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    1.0412   -0.5370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6687   -0.0585    0.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8964    0.5352    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -1.1713   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -2.4358    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -3.0349    0.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1973   -4.1724    1.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -5.3547    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -5.5586   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -6.3765    1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   -7.6507    1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -8.7349    2.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -8.8162    3.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -9.8740    4.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036  -10.8532    3.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595  -11.8805    4.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362  -10.8085    2.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440  -11.8483    1.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994  -11.8401    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -9.7467    1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858   -2.0172    2.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1285   -2.6918    2.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -1.7498    3.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866   -0.7209    1.2868 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0716    0.3356    2.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    1.3709    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    2.1087    0.2766 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0170    3.0758    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    4.5946   -2.7594 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0698    3.0959   -5.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    3.1351   -6.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    5.3047   -5.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    6.3531   -6.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    4.7929   -6.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    5.7472   -3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    7.5127   -4.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
3b-trans-Feruloyloxy-16b-hydroxylup-20(29)-en	Generator
3Β-trans-feruloyloxy-16β-hydroxylup-20(29)-en	Generator

Chemical Formula

C₄₀H₅₈O₅

Average Mass

618.8990 Da

Monoisotopic Mass

618.42842 Da

IUPAC Name

(1R,2R,4S,5S,8R,9R,10R,13R,14R,17S,19R)-4-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]5([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C40H58O5/c1-24(2)26-16-19-38(6)32(42)23-40(8)27(35(26)38)12-14-31-37(5)20-18-33(36(3,4)30(37)17-21-39(31,40)7)45-34(43)15-11-25-10-13-28(41)29(22-25)44-9/h10-11,13,15,22,26-27,30-33,35,41-42H,1,12,14,16-21,23H2,2-9H3/b15-11+/t26-,27+,30-,31+,32-,33-,35+,37-,38+,39+,40+/m0/s1

InChI Key

VTXNMTBJJJVGHJ-CJINECEASA-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
Celtis philippensis	JEOL database	Hwanga, B. Y., et al, Phytochemistry 62, 197 (2003)
Panax ginseng	LOTUS Database	35616633

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
Hydroxysteroid
12-hydroxysteroid
12-alpha-hydroxysteroid
Steroid
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Styrene
Methoxybenzene
Fatty acid ester
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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	7.11	ALOGPS
logP	8.79	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-0.39	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	6	ChemAxon
Refractivity	180.44 m³·mol⁻¹	ChemAxon
Polarizability	74.9 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

4476224

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hwanga, B. Y., et al. (2003). Hwanga, B. Y., et al, Phytochemistry 62, 197 (2003). Phytochem..

Showing NP-Card for 3beta-trans-feruloyloxy-16beta-hydroxylup-20(29)-ene (NP0030619)

MOL for NP0030619 (3beta-trans-feruloyloxy-16beta-hydroxylup-20(29)-ene)

3D MOL for NP0030619 (3beta-trans-feruloyloxy-16beta-hydroxylup-20(29)-ene)

3D SDF for NP0030619 (3beta-trans-feruloyloxy-16beta-hydroxylup-20(29)-ene)

3D-SDF for NP0030619 (3beta-trans-feruloyloxy-16beta-hydroxylup-20(29)-ene)

PDB for NP0030619 (3beta-trans-feruloyloxy-16beta-hydroxylup-20(29)-ene)

3D PDB for NP0030619 (3beta-trans-feruloyloxy-16beta-hydroxylup-20(29)-ene)

SMILES for NP0030619 (3beta-trans-feruloyloxy-16beta-hydroxylup-20(29)-ene)

INCHI for NP0030619 (3beta-trans-feruloyloxy-16beta-hydroxylup-20(29)-ene)

Structure for NP0030619 (3beta-trans-feruloyloxy-16beta-hydroxylup-20(29)-ene)

3D Structure for NP0030619 (3beta-trans-feruloyloxy-16beta-hydroxylup-20(29)-ene)