NP-MRD: Showing NP-Card for germanicol caffeoyl ester (NP0040464)

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Record Information

Version

2.0

Created at

2021-06-20 22:37:17 UTC

Updated at

2021-06-30 00:14:23 UTC

NP-MRD ID

NP0040464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

germanicol caffeoyl ester

Provided By

JEOL Database JEOL Logo

Description

Germanicol caffeoyl ester belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. germanicol caffeoyl ester is found in Barringtonia asiatica. germanicol caffeoyl ester was first documented in 2011 (Ragasa, C. Y., et al.). Based on a literature review very few articles have been published on Germanicol caffeoyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100373D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212100373D          

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 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 14 64  1  6  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 31 78  1  6  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
  9 56  1  6  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  6 51  1  1  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 42 96  1  0  0  0  0
 42 97  1  0  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
  4 50  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
 18 65  1  0  0  0  0
 19 66  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 21 67  1  0  0  0  0
 22 68  1  0  0  0  0
 27 71  1  0  0  0  0
 26 70  1  0  0  0  0
 24 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040464

> <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@@]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])C5=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O4/c1-34(2)19-20-36(5)21-22-38(7)26(27(36)24-34)11-13-31-37(6)17-16-32(35(3,4)30(37)15-18-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23-24,26,30-32,40-41H,11,13,15-22H2,1-8H3/b14-10+/t26-,30+,31-,32+,36-,37+,38-,39-/m1/s1

> <INCHI_KEY>
MVNPPYIHSWFQDL-MIPCKEDXSA-N

> <FORMULA>
C39H56O4

> <MOLECULAR_WEIGHT>
588.873

> <EXACT_MASS>
588.417860283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.12017889481247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bR,8aR,12bS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicen-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
8.08

> <JCHEM_LOGP>
9.829900909000003

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.612464945867803

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208619942595545

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283760827585149

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
175.4368

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bR,8aR,12bS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12b,13,14,14a-tetradecahydropicen-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    4.2576   -7.2896   -3.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -6.3680   -4.0068 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7029   -5.6386   -5.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -5.3275   -2.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -4.9827   -2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -3.9500   -1.4691 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5049   -3.3683   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.4252    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.2652   -0.0738 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1159   -0.0759    0.9811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5501   -0.5659    2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    0.5244    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    1.8554    2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    2.9095    1.3145 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6299    4.0991    2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599    4.9649    1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    4.8426    1.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    6.1043    2.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    7.1209    2.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    8.2927    3.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708    8.9178    4.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   10.0512    5.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   10.5661    5.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   11.6699    6.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    9.9632    4.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   10.4819    5.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    8.8384    4.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.4308    1.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4745    3.4999    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    2.4021    2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    1.0499    0.2987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1141    0.5017   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2844   -2.8131   -1.9539 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5633    6.0622    3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    7.0983    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0
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  2  4  1  0
 14 15  1  0
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 10 11  1  1
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  9  8  1  0
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 34 36  1  0
 28 30  1  0
  6  7  1  0
  2  1  1  1
  7  8  1  0
 40 41  1  1
  4  5  2  0
  6 36  1  0
  2  3  1  0
 13 14  1  0
 15 16  1  0
 13 12  1  0
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 14 28  1  0
 16 17  2  0
 10  9  1  0
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  6  5  1  0
 19 20  1  0
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 20 21  2  0
 39 40  1  0
 21 22  1  0
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 23 24  1  0
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  9 56  1  6
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  6 51  1  1
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 42 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
  4 50  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
 18 65  1  0
 19 66  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 21 67  1  0
 22 68  1  0
 27 71  1  0
 26 70  1  0
 24 69  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.258  -7.290  -3.454  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.155  -6.368  -4.007  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.703  -5.639  -5.247  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.800  -5.327  -2.962  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.552  -4.983  -2.578  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.258  -3.950  -1.469  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.505  -3.368  -0.774  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.165  -2.425   0.379  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.258  -1.265  -0.074  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.116  -0.076   0.981  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.550  -0.566   2.335  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   0.524   1.259  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.516   1.855   2.009  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.655   2.910   1.315  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.630   4.099   2.132  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.660   4.965   1.969  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.607   4.843   1.212  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.439   6.104   2.883  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.314   7.121   2.907  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.195   8.293   3.786  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.371   8.918   4.237  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.318  10.051   5.057  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.081  10.566   5.417  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.959  11.670   6.214  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.912   9.963   4.963  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.697  10.482   5.314  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.956   8.838   4.148  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.193   2.431   1.051  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.475   3.500   0.140  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.640   2.402   2.348  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.251   1.050   0.299  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.114   0.502  -0.161  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.936  -0.613  -1.197  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.080  -1.818  -0.714  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.941  -2.586   0.333  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.284  -2.813  -1.954  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.949  -2.029  -3.132  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.996  -3.501  -2.527  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.710  -4.526  -3.629  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.315  -5.618  -3.229  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.333  -6.607  -2.230  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.671  -6.395  -4.529  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.936  -7.234  -4.381  0.00  0.00           C+0
HETATM   44  H   UNK     0       4.532  -8.058  -4.186  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.930  -7.801  -2.541  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.166  -6.727  -3.207  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.606  -5.065  -5.006  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.968  -6.350  -6.038  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.974  -4.935  -5.664  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.662  -4.842  -2.510  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.744  -4.526  -0.690  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.135  -2.832  -1.494  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.117  -4.184  -0.367  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.112  -2.046   0.776  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.704  -3.003   1.186  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.805  -0.789  -0.897  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.949  -0.008   3.186  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.535  -0.474   2.402  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.809  -1.607   2.541  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.138  -0.179   1.840  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.058   0.678   0.308  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.194   1.726   3.048  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.547   2.223   2.089  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.111   3.145   0.342  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.563   6.062   3.518  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.191   7.098   2.260  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.344   8.518   3.957  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.243  10.507   5.394  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.853  11.976   6.446  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.914  11.255   5.873  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.022   8.411   3.798  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.012   3.520  -0.853  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.380   4.506   0.566  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.546   3.317   0.011  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.625   1.955   2.184  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.150   1.857   3.155  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.815   3.416   2.728  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.784   1.288  -0.638  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.702   1.287  -0.645  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.718   0.154   0.682  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.929  -0.952  -1.514  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.479  -0.149  -2.076  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.906  -2.890  -0.083  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.449  -3.482   0.717  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.206  -1.979   1.195  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.224  -1.389  -3.645  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.782  -1.399  -2.816  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.357  -2.695  -3.899  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.542  -4.027  -1.740  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.683  -2.748  -2.929  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.657  -4.998  -3.922  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.365  -3.990  -4.522  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.380  -7.370  -1.897  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.710  -6.110  -1.331  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.183  -7.126  -2.687  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.163  -7.045  -4.822  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.812  -5.698  -5.364  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.125  -7.775  -5.317  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.767  -8.006  -3.619  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2   43    4    1    3                                             
CONECT    3    2   47   48   49                                             
CONECT    4    2    5   50                                                  
CONECT    5    4    6   40                                                  
CONECT    6    7   36    5   51                                             
CONECT    7    6    8   52   53                                             
CONECT    8    9    7   54   55                                             
CONECT    9    8   10   34   56                                             
CONECT   10   12   31   11    9                                             
CONECT   11   10   57   58   59                                             
CONECT   12   10   13   60   61                                             
CONECT   13   14   12   62   63                                             
CONECT   14   15   13   28   64                                             
CONECT   15   14   16                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   65                                                  
CONECT   19   18   20   66                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   67                                                  
CONECT   22   21   23   68                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23   69                                                       
CONECT   25   23   27   26                                                  
CONECT   26   25   70                                                       
CONECT   27   25   20   71                                                  
CONECT   28   31   29   30   14                                             
CONECT   29   28   72   73   74                                             
CONECT   30   28   75   76   77                                             
CONECT   31   28   10   32   78                                             
CONECT   32   31   33   79   80                                             
CONECT   33   32   34   81   82                                             
CONECT   34   35   36   33    9                                             
CONECT   35   34   83   84   85                                             
CONECT   36   34    6   38   37                                             
CONECT   37   36   86   87   88                                             
CONECT   38   36   39   89   90                                             
CONECT   39   38   40   91   92                                             
CONECT   40   42   41   39    5                                             
CONECT   41   40   93   94   95                                             
CONECT   42   40   43   96   97                                             
CONECT   43   42    2   98   99                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

RDKit          3D

99104  0  0  0  0  0  0  0  0999 V2000
    4.2576   -7.2896   -3.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -6.3680   -4.0068 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7029   -5.6386   -5.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -5.3275   -2.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -4.9827   -2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -3.9500   -1.4691 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5049   -3.3683   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.4252    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.2652   -0.0738 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1159   -0.0759    0.9811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5501   -0.5659    2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    0.5244    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    1.8554    2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    2.9095    1.3145 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6299    4.0991    2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599    4.9649    1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    4.8426    1.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    6.1043    2.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    7.1209    2.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    8.2927    3.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708    8.9178    4.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   10.0512    5.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   10.5661    5.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   11.6699    6.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    9.9632    4.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   10.4819    5.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    8.8384    4.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.4308    1.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4745    3.4999    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    2.4021    2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    1.0499    0.2987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1141    0.5017   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -0.6131   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -1.8177   -0.7140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9405   -2.5856    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844   -2.8131   -1.9539 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9486   -2.0293   -3.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -3.5013   -2.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -4.5260   -3.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -5.6182   -3.2289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3326   -6.6067   -2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -6.3952   -4.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -7.2345   -4.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -8.0577   -4.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -7.8007   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -6.7274   -3.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059   -5.0648   -5.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -6.3497   -6.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -4.9346   -5.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -4.8421   -2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -4.5262   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346   -2.8320   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -4.1835   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -2.0462    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -3.0031    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -0.7888   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -0.0082    3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -0.4738    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -1.6073    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.1791    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    0.6777    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    1.7263    3.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.2226    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    3.1447    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    6.0622    3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    7.0983    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    8.5185    3.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428   10.5070    5.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534   11.9757    6.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   11.2548    5.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    8.4105    3.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    3.5204   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    4.5056    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    3.3169    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    1.9549    2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    1.8565    3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147    3.4160    2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    1.2879   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    1.2874   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    0.1543    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -0.9523   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9059   -2.8899   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -3.4815    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056   -1.9794    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -1.3890   -3.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -1.3995   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -2.6947   -3.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422   -4.0271   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -2.7478   -2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -4.9981   -3.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651   -3.9899   -4.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -7.3695   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -6.1097   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -7.1256   -2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -7.0454   -4.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -5.6977   -5.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -7.7747   -5.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -8.0062   -3.6189 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

C₃₉H₅₆O₄

Average Mass

588.8730 Da

Monoisotopic Mass

588.41786 Da

IUPAC Name

(3S,4aR,6aR,6bR,8aR,12bS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicen-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

(3S,4aR,6aR,6bR,8aR,12bS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12b,13,14,14a-tetradecahydropicen-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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@@]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])C5=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C39H56O4/c1-34(2)19-20-36(5)21-22-38(7)26(27(36)24-34)11-13-31-37(6)17-16-32(35(3,4)30(37)15-18-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23-24,26,30-32,40-41H,11,13,15-22H2,1-8H3/b14-10+/t26-,30+,31-,32+,36-,37+,38-,39-/m1/s1

InChI Key

MVNPPYIHSWFQDL-MIPCKEDXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Barringtonia asiatica	JEOL database	Ragasa, C. Y., et al., Chem. Pharm. Bull., 59, 778 (2011)

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
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	8.08	ALOGPS
logP	9.83	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	175.44 m³·mol⁻¹	ChemAxon
Polarizability	72.12 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

53248580

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ragasa, C. Y., et al. (2011). Ragasa, C. Y., et al., Chem. Pharm. Bull., 59, 778 (2011). Chem. Pharm. Bull..

Showing NP-Card for germanicol caffeoyl ester (NP0040464)

MOL for NP0040464 (germanicol caffeoyl ester)

3D MOL for NP0040464 (germanicol caffeoyl ester)

3D SDF for NP0040464 (germanicol caffeoyl ester)

3D-SDF for NP0040464 (germanicol caffeoyl ester)

PDB for NP0040464 (germanicol caffeoyl ester)

3D PDB for NP0040464 (germanicol caffeoyl ester)

SMILES for NP0040464 (germanicol caffeoyl ester)

INCHI for NP0040464 (germanicol caffeoyl ester)

Structure for NP0040464 (germanicol caffeoyl ester)

3D Structure for NP0040464 (germanicol caffeoyl ester)