NP-MRD: Showing NP-Card for sugikurojin J (NP0029533)

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Record Information

Version

2.0

Created at

2021-06-19 21:07:58 UTC

Updated at

2021-06-29 23:56:57 UTC

NP-MRD ID

NP0029533

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sugikurojin J

Provided By

JEOL Database JEOL Logo

Description

sugikurojin J is found in Cryptomeria japonica. sugikurojin J was first documented in 2006 (PMID: 16595970). Based on a literature review very few articles have been published on Sugikurojin J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123083D          

101106  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192123083D          

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 41 42  1  1  0  0  0
 16 15  1  0  0  0  0
  3  2  1  6  0  0  0
 39 38  1  0  0  0  0
  2  1  2  3  0  0  0
 19 18  1  0  0  0  0
  7  8  2  0  0  0  0
 18 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 28 37  1  0  0  0  0
 32 33  1  0  0  0  0
 39 40  1  0  0  0  0
 33 34  1  0  0  0  0
 38 11  1  0  0  0  0
 33 35  1  0  0  0  0
 11 10  1  0  0  0  0
 30 31  1  0  0  0  0
 41 40  1  0  0  0  0
 19 62  1  6  0  0  0
 41 10  1  0  0  0  0
 20 21  1  6  0  0  0
 24 23  1  0  0  0  0
 20 22  1  0  0  0  0
 23 20  1  0  0  0  0
 26 27  1  1  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 23 69  1  0  0  0  0
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 18 60  1  0  0  0  0
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 17 59  1  1  0  0  0
 36 87  1  0  0  0  0
 29 78  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 40 92  1  0  0  0  0
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  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 45100  1  0  0  0  0
 45101  1  0  0  0  0
 44 98  1  0  0  0  0
 44 99  1  0  0  0  0
  5 52  1  0  0  0  0
 43 97  1  6  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
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 42 96  1  0  0  0  0
  2 48  1  0  0  0  0
  1 46  1  0  0  0  0
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 22 68  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029533

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C2C(=C1[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]2([H])OOC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C(=O)C([H])([H])[C@@]12[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O5/c1-10-37(6)18-13-28-27(23-37)31(42)21-34-38(28,7)16-12-17-40(34,9)35(43)45-44-32-22-33-36(4,5)14-11-15-39(33,8)29-20-30(41)25(24(2)3)19-26(29)32/h10,19-20,23-24,28,32-34,41H,1,11-18,21-22H2,2-9H3/t28-,32+,33-,34+,37-,38+,39+,40+/m0/s1

> <INCHI_KEY>
DWLHCWUIQVURCE-KCACFXOTSA-N

> <FORMULA>
C40H56O5

> <MOLECULAR_WEIGHT>
616.883

> <EXACT_MASS>
616.412774903

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.521477275917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,9R,10aS)-6-hydroxy-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl (1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboperoxoate

> <ALOGPS_LOGP>
7.91

> <JCHEM_LOGP>
10.238171012333334

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.41107134535467

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.97434536378282

> <JCHEM_PKA_STRONGEST_BASIC>
-5.024357988857844

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
180.1092

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,9R,10aS)-6-hydroxy-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl (1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboperoxoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
    3.0645   -3.5918   -7.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -2.7146   -6.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -1.3698   -6.2168 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8332   -0.2806   -6.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -1.3190   -4.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -0.8269   -4.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -0.9361   -2.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -1.8399   -2.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206    0.1560   -2.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    0.5809   -2.8134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7480    1.5754   -2.0011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9518    2.5205   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.7190   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9907    0.8947    3.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136    1.5852    3.0064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5569    2.9278    3.8227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4987    3.9753    3.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    2.8014    5.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    3.5170    3.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    2.5172    4.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    1.2820    3.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    0.5373    3.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5663   -0.2109    4.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9770    1.7461   -4.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4641    1.0130   -4.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4776    2.2432   -4.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -0.2217   -4.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6674    0.0599   -6.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820   -1.1038   -7.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -3.4295   -8.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0716    0.5252   -5.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0480    3.0954   -3.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    2.5992   -5.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -1.0206   -5.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    0.2106   -7.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0
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 43  6  1  0
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  2  1  2  3
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 45100  1  0
 45101  1  0
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 27 75  1  0
 27 76  1  0
 27 77  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       3.064  -3.592  -7.506  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.425  -2.715  -6.558  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.787  -1.370  -6.217  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.833  -0.281  -6.533  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.497  -1.319  -4.727  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.367  -0.827  -4.188  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.203  -0.936  -2.709  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.741  -1.840  -2.067  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.421   0.156  -2.022  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.826   0.581  -2.813  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.748   1.575  -2.001  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.952   2.521  -1.071  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.746   0.719  -1.171  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.370  -0.229  -1.639  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.873   1.179   0.113  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.787   0.278   0.819  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.105  -0.221   1.989  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.991   0.895   3.037  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.614   1.585   3.006  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.557   2.928   3.823  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.499   3.975   3.169  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.005   2.801   5.291  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.129   3.517   3.752  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.963   2.517   4.098  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.894   1.282   3.205  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.469   0.537   3.268  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.566  -0.211   4.619  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.570  -0.574   2.194  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.566  -1.295   1.783  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.472  -2.321   0.843  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.649  -2.882   0.433  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.752  -2.725   0.313  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.866  -3.900  -0.643  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.624  -3.550  -1.927  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.517  -5.099   0.053  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.890  -2.023   0.736  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.815  -0.943   1.645  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.610   2.455  -2.938  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.977   1.746  -4.230  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.760   1.368  -5.071  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.464   1.013  -4.278  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.478   2.243  -4.289  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.234  -0.222  -4.984  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.667   0.060  -6.444  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.482  -1.104  -7.015  0.00  0.00           C+0
HETATM   46  H   UNK     0       2.226  -3.430  -8.174  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.621  -4.516  -7.636  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.295  -2.982  -5.955  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.780  -0.464  -6.009  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.055  -0.245  -7.606  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.493   0.717  -6.233  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.267  -1.724  -4.069  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.106  -0.226  -1.048  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.109   0.987  -1.842  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.405  -0.345  -2.950  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.183   3.080  -1.610  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.457   1.977  -0.258  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.611   3.260  -0.600  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.787  -0.972   2.408  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.799   1.614   2.874  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.162   0.467   4.031  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.459   1.913   1.968  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.358   4.965   3.620  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.554   3.716   3.295  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.302   4.075   2.096  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.318   2.217   5.901  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.061   3.790   5.763  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.000   2.355   5.376  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.062   3.889   2.735  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.042   4.388   4.414  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.905   2.235   5.154  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.940   2.997   3.965  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.099   1.588   2.170  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.717   0.619   3.500  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.466   0.445   5.482  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.238  -0.953   4.712  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.504  -0.765   4.727  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.553  -1.072   2.177  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.708  -2.701  -0.534  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.137  -4.216  -0.954  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.675  -3.308  -1.737  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.603  -4.394  -2.626  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.169  -2.692  -2.430  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.958  -5.380   0.953  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.536  -5.969  -0.613  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.548  -4.886   0.354  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.868  -2.304   0.343  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.532   2.763  -2.428  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.087   3.386  -3.190  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.641   2.384  -4.826  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.555   0.842  -4.005  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.552   2.186  -5.773  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.072   0.525  -5.701  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.450   2.026  -3.838  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.048   3.095  -3.760  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.669   2.599  -5.306  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.523  -1.021  -5.040  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.216   0.211  -7.074  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.262   0.974  -6.520  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.714  -0.897  -8.068  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.836  -1.993  -7.005  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    3    1   48                                                  
CONECT    3   45    5    2    4                                             
CONECT    4    3   49   50   51                                             
CONECT    5    6    3   52                                                  
CONECT    6    7   43    5                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10    7   53   54                                             
CONECT   10    9   55   11   41                                             
CONECT   11   13   12   38   10                                             
CONECT   12   11   56   57   58                                             
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   16   13                                                       
CONECT   16   17   15                                                       
CONECT   17   16   18   37   59                                             
CONECT   18   19   17   60   61                                             
CONECT   19   26   20   18   62                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20   63   64   65                                             
CONECT   22   20   66   67   68                                             
CONECT   23   24   20   69   70                                             
CONECT   24   25   23   71   72                                             
CONECT   25   26   24   73   74                                             
CONECT   26   19   25   28   27                                             
CONECT   27   26   75   76   77                                             
CONECT   28   29   26   37                                                  
CONECT   29   28   30   78                                                  
CONECT   30   32   29   31                                                  
CONECT   31   30   79                                                       
CONECT   32   36   30   33                                                  
CONECT   33   32   34   35   80                                             
CONECT   34   33   81   82   83                                             
CONECT   35   33   84   85   86                                             
CONECT   36   37   32   87                                                  
CONECT   37   36   17   28                                                  
CONECT   38   39   11   88   89                                             
CONECT   39   38   40   90   91                                             
CONECT   40   39   41   92   93                                             
CONECT   41   43   42   40   10                                             
CONECT   42   41   94   95   96                                             
CONECT   43    6   44   41   97                                             
CONECT   44   43   45   98   99                                             
CONECT   45    3   44  100  101                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  212    0
END

RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
    3.0645   -3.5918   -7.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -2.7146   -6.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -1.3698   -6.2168 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8332   -0.2806   -6.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -1.3190   -4.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -0.8269   -4.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -0.9361   -2.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -1.8399   -2.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206    0.1560   -2.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    0.5809   -2.8134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7480    1.5754   -2.0011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9518    2.5205   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.7190   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.2294   -1.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    1.1792    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    0.2778    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.2211    1.9893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9907    0.8947    3.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136    1.5852    3.0064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5569    2.9278    3.8227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4987    3.9753    3.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    2.8014    5.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    3.5170    3.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    2.5172    4.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    1.2820    3.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    0.5373    3.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5663   -0.2109    4.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -0.5737    2.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -1.2946    1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -2.3214    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -2.8825    0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -2.7252    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -3.9003   -0.6430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6241   -3.5499   -1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -5.0995    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -2.0230    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -0.9429    1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    2.4555   -2.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770    1.7461   -4.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    1.3682   -5.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.0130   -4.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4776    2.2432   -4.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -0.2217   -4.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6674    0.0599   -6.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820   -1.1038   -7.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -3.4295   -8.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -4.5160   -7.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955   -2.9820   -5.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   -0.4644   -6.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -0.2454   -7.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    0.7170   -6.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -1.7242   -4.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060   -0.2258   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    0.9873   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052   -0.3446   -2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    3.0796   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    1.9771   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    3.2604   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -0.9721    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    1.6139    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    0.4672    4.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    1.9129    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    4.9650    3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    3.7157    3.2954 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

C₄₀H₅₆O₅

Average Mass

616.8830 Da

Monoisotopic Mass

616.41277 Da

IUPAC Name

(4aS,9R,10aS)-6-hydroxy-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl (1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboperoxoate

Traditional Name

(4aS,9R,10aS)-6-hydroxy-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl (1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboperoxoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=C2C(=C1[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]2([H])OOC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C(=O)C([H])([H])[C@@]12[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H56O5/c1-10-37(6)18-13-28-27(23-37)31(42)21-34-38(28,7)16-12-17-40(34,9)35(43)45-44-32-22-33-36(4,5)14-11-15-39(33,8)29-20-30(41)25(24(2)3)19-26(29)32/h10,19-20,23-24,28,32-34,41H,1,11-18,21-22H2,2-9H3/t28-,32+,33-,34+,37-,38+,39+,40+/m0/s1

InChI Key

DWLHCWUIQVURCE-KCACFXOTSA-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
Cryptomeria japonica	JEOL database	Yoshikawa, K., et al, Chem. Pharm. Bull. 54, 574(2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Pimarane diterpenoid
Phenanthrene
Hydrophenanthrene
Tetralin
Cumene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Peroxycarboxylic acid or derivatives
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	7.91	ALOGPS
logP	10.24	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	9.97	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	180.11 m³·mol⁻¹	ChemAxon
Polarizability	71.52 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

9723785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11549006

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yoshikawa K, Suzuki K, Umeyama A, Arihara S: Abietane diterpenoids from the barks of Cryptomeria japonica. Chem Pharm Bull (Tokyo). 2006 Apr;54(4):574-8. doi: 10.1248/cpb.54.574. [PubMed:16595970 ]
Yoshikawa, K., et al. (2006). Yoshikawa, K., et al, Chem. Pharm. Bull. 54, 574(2006). Chem. Pharm. Bull..

Showing NP-Card for sugikurojin J (NP0029533)

MOL for NP0029533 (sugikurojin J)

3D MOL for NP0029533 (sugikurojin J)

3D SDF for NP0029533 (sugikurojin J)

3D-SDF for NP0029533 (sugikurojin J)

PDB for NP0029533 (sugikurojin J)

3D PDB for NP0029533 (sugikurojin J)

SMILES for NP0029533 (sugikurojin J)

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Structure for NP0029533 (sugikurojin J)

3D Structure for NP0029533 (sugikurojin J)