NP-MRD: Showing NP-Card for hypercohin I (NP0043628)

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Record Information

Version

1.0

Created at

2021-06-21 00:58:52 UTC

Updated at

2021-06-30 00:19:25 UTC

NP-MRD ID

NP0043628

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hypercohin I

Provided By

JEOL Database JEOL Logo

Description

hypercohin I is found in Hypericum cohaerens and Hypericum perforatum. It was first documented in 2013 (Liu, X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102583D          

 92 94  0  0  0  0            999 V2000
    5.9009    0.1959   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    0.6274    0.5905 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7421   -0.4007    0.7693 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2086   -1.5935    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    0.2786    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    0.7786    2.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102583D          

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M  END
> <DATABASE_ID>
NP0043628

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2(C3=C(C([H])=C([H])C(O3)(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]1(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C2=O)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O4/c1-12-26(8)29(37)36-30(38)28-18-20-33(9,10)40-31(28)35(32(36)39,21-17-25(6)7)22-27(16-15-24(4)5)34(36,11)19-13-14-23(2)3/h14-15,17-18,20,26-27H,12-13,16,19,21-22H2,1-11H3/t26-,27+,34-,35-,36+/m1/s1

> <INCHI_KEY>
POHAQGQGMQNIJP-OHLZGGJXSA-N

> <FORMULA>
C36H52O4

> <MOLECULAR_WEIGHT>
548.808

> <EXACT_MASS>
548.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.946022015001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,10R,11S)-4,4,10-trimethyl-1,11-bis(3-methylbut-2-en-1-yl)-9-[(2R)-2-methylbutanoyl]-10-(4-methylpent-3-en-1-yl)-3-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),5-diene-8,13-dione

> <ALOGPS_LOGP>
6.97

> <JCHEM_LOGP>
9.470782293666668

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.735529141107644

> <JCHEM_PKA_STRONGEST_BASIC>
-4.882015924913576

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
169.72210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,10R,11S)-4,4,10-trimethyl-1,11-bis(3-methylbut-2-en-1-yl)-9-[(2R)-2-methylbutanoyl]-10-(4-methylpent-3-en-1-yl)-3-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),5-diene-8,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 94  0  0  0  0  0  0  0  0999 V2000
    5.9009    0.1959   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    0.6274    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   -0.4007    0.7693 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2086   -1.5935    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    0.2786    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    0.7786    2.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    0.2727    0.7089 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7221   -1.1907    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -2.0131    1.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -1.6312   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.7457   -1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -1.0647   -2.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -2.3466   -2.7603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2894   -2.0817   -2.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -2.8954   -4.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -3.3393   -1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -2.9926   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174    0.7112   -1.5953 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4408    1.2594   -3.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.4372   -3.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728    0.7713   -4.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -0.1970   -5.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    2.0744   -3.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    1.5710   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    1.1829    0.5349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4467    2.0573    1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    1.8575    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    0.9412    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196   -0.0903    1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515    0.8770   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    1.1630    1.4431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5345    2.6286    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.5149    2.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    1.4592    4.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4018   -2.3154    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4334   -3.0478   -4.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -3.8478   -4.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6962   -4.3590   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -3.7160    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    2.3012   -2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    1.3042   -3.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -0.5405   -4.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -0.4349   -4.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -1.1393   -5.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.2394   -5.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    1.8952   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    2.5541   -4.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    2.7917   -3.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    1.4766   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    2.6322   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    0.1585    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    3.1208    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    1.8523    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034    2.5528   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4265    0.0676    2.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7738    2.0977    6.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 30  1  0
  7  5  1  1
 39 40  2  0
 31 32  1  1
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 18 11  1  0
 35 36  2  3
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 36 37  1  0
 27 28  2  3
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 20 19  1  0
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 25 24  1  0
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  8  9  2  0
 34 35  1  0
 11 12  1  0
 10 17  1  0
 17 16  2  0
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  7 31  1  0
 13 14  1  6
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 13 15  1  0
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 20 60  1  0
 19 58  1  0
 19 59  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  6
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 34 85  1  0
 35 86  1  0
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 32 80  1  0
 32 81  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
  3 46  1  6
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
  2 44  1  0
  2 45  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
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 15 53  1  0
 15 54  1  0
 15 55  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       5.901   0.196  -0.447  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.874   0.627   0.591  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.742  -0.401   0.769  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.209  -1.593   1.605  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.542   0.279   1.451  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.687   0.779   2.571  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.169   0.273   0.709  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.722  -1.191   0.581  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.933  -2.013   1.474  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.027  -1.631  -0.639  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.324  -0.746  -1.607  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.127  -1.065  -2.689  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.790  -2.347  -2.760  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.289  -2.082  -2.590  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.509  -2.895  -4.162  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.325  -3.339  -1.724  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.495  -2.993  -0.736  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.117   0.711  -1.595  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.441   1.259  -3.019  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.429   0.437  -3.819  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.673   0.771  -4.217  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.505  -0.197  -5.018  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.366   2.074  -3.926  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.989   1.571  -0.944  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.290   1.183   0.535  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.447   2.057   1.084  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.743   1.857   0.339  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.695   0.941   0.602  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.620  -0.090   1.695  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.952   0.877  -0.226  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.033   1.163   1.443  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.535   2.629   1.612  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.320   0.515   2.840  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.581   1.459   4.025  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.014   0.678   5.238  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.227   0.651   5.825  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.460  -0.194   7.051  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.440   1.408   5.363  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.324   0.872  -0.678  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.307   1.544  -0.985  0.00  0.00           O+0
HETATM   41  H   UNK     0       6.661   0.974  -0.569  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.428   0.031  -1.421  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.410  -0.725  -0.149  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.465   1.598   0.286  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.380   0.804   1.548  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.425  -0.771  -0.212  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.550  -1.277   2.596  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.402  -2.315   1.756  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.032  -2.122   1.115  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.501  -1.642  -1.608  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.881  -2.998  -2.691  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.644  -1.357  -3.333  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.433  -3.048  -4.314  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.020  -3.848  -4.340  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.829  -2.183  -4.932  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.696  -4.359  -1.784  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.180  -3.716   0.012  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.770   2.301  -2.942  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.486   1.304  -3.609  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.051  -0.541  -4.119  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.430  -0.435  -4.481  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.981  -1.139  -5.208  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.767   0.239  -5.987  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.264   1.895  -3.325  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.670   2.554  -4.862  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.747   2.792  -3.385  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.903   1.477  -1.545  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.710   2.632  -0.987  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.684   0.159   0.529  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.189   3.121   1.020  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.621   1.852   2.140  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.903   2.553  -0.485  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.675  -0.072   2.243  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.426   0.068   2.418  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.726  -1.095   1.271  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.832   1.025   0.408  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.034  -0.100  -0.715  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.973   1.643  -1.009  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.401   2.704   2.273  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.823   3.082   0.660  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.233   3.279   2.043  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.491  -0.150   3.158  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.183  -0.153   2.715  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.345   1.985   4.289  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.305   2.233   3.772  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.216   0.074   5.672  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.779   0.434   7.889  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.241  -0.937   6.855  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.560  -0.733   7.364  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.257   0.712   5.147  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.272   1.996   4.459  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.774   2.098   6.146  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1   44   45                                             
CONECT    3    5    2    4   46                                             
CONECT    4    3   47   48   49                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    5    8   39   31                                             
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   18   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   16   12   14   15                                             
CONECT   14   13   50   51   52                                             
CONECT   15   13   53   54   55                                             
CONECT   16   17   13   56                                                  
CONECT   17   10   16   57                                                  
CONECT   18   11   19   39   24                                             
CONECT   19   20   18   58   59                                             
CONECT   20   19   21   60                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   61   62   63                                             
CONECT   23   21   64   65   66                                             
CONECT   24   25   18   67   68                                             
CONECT   25   26   31   24   69                                             
CONECT   26   25   27   70   71                                             
CONECT   27   28   26   72                                                  
CONECT   28   30   27   29                                                  
CONECT   29   28   73   74   75                                             
CONECT   30   28   76   77   78                                             
CONECT   31   32   25   33    7                                             
CONECT   32   31   79   80   81                                             
CONECT   33   31   34   82   83                                             
CONECT   34   33   35   84   85                                             
CONECT   35   36   34   86                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   87   88   89                                             
CONECT   38   36   90   91   92                                             
CONECT   39   40   18    7                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  188    0
END

RDKit          3D

92 94  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂O₄

Average Mass

548.8080 Da

Monoisotopic Mass

548.38656 Da

IUPAC Name

(1R,9S,10R,11S)-4,4,10-trimethyl-1,11-bis(3-methylbut-2-en-1-yl)-9-[(2R)-2-methylbutanoyl]-10-(4-methylpent-3-en-1-yl)-3-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),5-diene-8,13-dione

Traditional Name

(1R,9S,10R,11S)-4,4,10-trimethyl-1,11-bis(3-methylbut-2-en-1-yl)-9-[(2R)-2-methylbutanoyl]-10-(4-methylpent-3-en-1-yl)-3-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),5-diene-8,13-dione

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2(C3=C(C([H])=C([H])C(O3)(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]1(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C2=O)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H52O4/c1-12-26(8)29(37)36-30(38)28-18-20-33(9,10)40-31(28)35(32(36)39,21-17-25(6)7)22-27(16-15-24(4)5)34(36,11)19-13-14-23(2)3/h14-15,17-18,20,26-27H,12-13,16,19,21-22H2,1-11H3/t26-,27+,34-,35-,36+/m1/s1

InChI Key

POHAQGQGMQNIJP-OHLZGGJXSA-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
Hypericum cohaerens	JEOL database	Liu, X., et al, J. Nat. Prod. 76, 1612 (2013)
Hypericum perforatum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.97	ALOGPS
logP	9.47	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	19.74	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	169.72 m³·mol⁻¹	ChemAxon
Polarizability	64.95 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Liu, X., et al. (2013). Liu, X., et al, J. Nat. Prod. 76, 1612 (2013). J. Nat. Prod..

Showing NP-Card for hypercohin I (NP0043628)

MOL for NP0043628 (hypercohin I)

3D MOL for NP0043628 (hypercohin I)

3D SDF for NP0043628 (hypercohin I)

3D-SDF for NP0043628 (hypercohin I)

PDB for NP0043628 (hypercohin I)

3D PDB for NP0043628 (hypercohin I)

SMILES for NP0043628 (hypercohin I)

INCHI for NP0043628 (hypercohin I)

Structure for NP0043628 (hypercohin I)

3D Structure for NP0043628 (hypercohin I)