NP-MRD: Showing NP-Card for trigoflavidol A (NP0036722)

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Record Information

Version

2.0

Created at

2021-06-20 19:49:17 UTC

Updated at

2021-06-30 00:08:31 UTC

NP-MRD ID

NP0036722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trigoflavidol A

Provided By

JEOL Database JEOL Logo

Description

Trigoflavidol A belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. trigoflavidol A is found in Trigonostemon flavidus. trigoflavidol A was first documented in 2012 (Tang, G. -H., et al.). Based on a literature review very few articles have been published on Trigoflavidol A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121493D          

 77 83  0  0  0  0            999 V2000
    1.7253    0.6494    4.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -0.3946    3.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -0.6109    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -0.0125    2.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -1.7164    2.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3774   -2.8338    2.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -1.2007    1.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5548   -1.3156    1.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -0.0094    1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    0.4641    2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    1.8482    2.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    2.7088    1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    4.0838    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    4.6288    2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4521    1.3052    4.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5730   -3.6317   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -3.9949   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5427   -3.7816   -3.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6382    0.3943    5.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    1.5994    4.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5094    2.4641   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    3.7908    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    3.5468   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -4.0200   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -6.0238   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -6.0947   -3.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -4.6389   -3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -4.5012   -3.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -4.4083   -4.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -2.7598   -4.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -4.0087   -3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7496   -3.4628    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1365   -0.6052    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 28  1  6  0  0  0
 41 39  2  0  0  0  0
 39 37  1  0  0  0  0
 11 24  1  0  0  0  0
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 29 42  1  0  0  0  0
 21 23  2  0  0  0  0
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 30 43  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 16  1  0  0  0  0
  5  7  1  0  0  0  0
 25 26  1  0  0  0  0
  7 29  1  0  0  0  0
 39 40  1  0  0  0  0
  9  8  1  0  0  0  0
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 32 33  1  0  0  0  0
  9 27  2  0  0  0  0
 33 34  1  0  0  0  0
  7  8  1  0  0  0  0
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 27 25  1  0  0  0  0
  3  4  2  0  0  0  0
 25 12  2  0  0  0  0
  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
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  5  6  1  1  0  0  0
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 31 64  1  0  0  0  0
 41 73  1  0  0  0  0
 36 68  1  0  0  0  0
 10 50  1  0  0  0  0
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M  END

     RDKit          3D

 77 83  0  0  0  0  0  0  0  0999 V2000
    1.7253    0.6494    4.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -0.3946    3.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -0.6109    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -0.0125    2.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -1.7164    2.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3774   -2.8338    2.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -1.2007    1.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5548   -1.3156    1.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -0.0094    1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3807    1.8482    2.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    2.7088    1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    4.0838    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    4.6288    2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    5.9702    2.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    6.8385    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    3.7963    2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    4.3315    3.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0746    4.1852    4.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290    2.1798    4.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4173   -2.7740    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -4.1274    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -0.6052    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 28  1  6
 41 39  2  0
 39 37  1  0
 11 24  1  0
 12 13  1  0
 13 14  2  0
 14 17  1  0
 32 31  2  0
 37 36  2  0
 24 17  2  0
 36 35  1  0
 17 18  1  0
 29 30  2  0
 18 19  2  0
 31 30  1  0
 19 21  1  0
 29 42  1  0
 21 23  2  0
 23 24  1  0
 35 32  1  0
 21 22  1  0
 28 27  1  0
 19 20  1  0
 30 43  1  0
 14 15  1  0
 43  5  1  0
 15 16  1  0
  5  7  1  0
 25 26  1  0
  7 29  1  0
 39 40  1  0
  9  8  1  0
 37 38  1  0
 35 42  2  0
 32 33  1  0
  9 27  2  0
 33 34  1  0
  7  8  1  0
  5  3  1  0
 27 25  1  0
  3  4  2  0
 25 12  2  0
  3  2  1  0
 42 41  1  0
  2  1  1  0
 11 10  2  0
  5  6  1  1
 10  9  1  0
 43 45  1  6
 11 12  1  0
 43 44  1  0
 31 64  1  0
 41 73  1  0
 36 68  1  0
 10 50  1  0
 13 51  1  0
 18 55  1  0
 23 60  1  0
 22 59  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 40 72  1  0
 38 69  1  0
 38 70  1  0
 38 71  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
 45 77  1  0
 44 74  1  0
 44 75  1  0
 44 76  1  0
M  END


  Mrv1652306202121493D          

 77 83  0  0  0  0            999 V2000
    1.7253    0.6494    4.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -0.3946    3.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -0.6109    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -0.0125    2.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -1.7164    2.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3774   -2.8338    2.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -1.2007    1.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5548   -1.3156    1.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -0.0094    1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    0.4641    2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    1.8482    2.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    2.7088    1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    4.0838    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    4.6288    2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    5.9702    2.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    6.8385    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    3.7963    2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    4.3315    3.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769    3.5428    4.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0746    4.1852    4.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290    2.1798    4.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4521    1.3052    4.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    1.6250    3.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    2.4021    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    2.1823    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    3.0449    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    0.8207    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    0.1396    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -2.1710   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -2.7338   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -3.6317   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -3.9949   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -4.8876   -3.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -5.4272   -3.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -3.4353   -2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -3.7816   -3.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -3.2299   -3.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -3.6226   -4.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -2.3000   -2.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -1.7423   -2.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -1.9362   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433   -2.4966   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -2.1881    1.0935 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9374   -3.2007    1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -1.1324    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    0.7524    5.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    0.3943    5.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    1.5994    4.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -2.5424    3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -0.2558    2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    4.7408    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    7.8459    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    6.5526    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    6.8757    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364    5.4046    3.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702    4.0122    5.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0866    5.2685    4.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9950    3.7776    4.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2080    1.7878    5.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825    0.5505    3.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    2.4641   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    3.7908    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    3.5468   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -4.0200   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -6.0238   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -6.0947   -3.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -4.6389   -3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -4.5012   -3.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -4.4083   -4.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -2.7598   -4.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -4.0087   -3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -1.1061   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -1.2031   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -3.4628    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -2.7740    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -4.1274    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -0.6052    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 28  1  6  0  0  0
 41 39  2  0  0  0  0
 39 37  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 32 31  2  0  0  0  0
 37 36  2  0  0  0  0
 24 17  2  0  0  0  0
 36 35  1  0  0  0  0
 17 18  1  0  0  0  0
 29 30  2  0  0  0  0
 18 19  2  0  0  0  0
 31 30  1  0  0  0  0
 19 21  1  0  0  0  0
 29 42  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 35 32  1  0  0  0  0
 21 22  1  0  0  0  0
 28 27  1  0  0  0  0
 19 20  1  0  0  0  0
 30 43  1  0  0  0  0
 14 15  1  0  0  0  0
 43  5  1  0  0  0  0
 15 16  1  0  0  0  0
  5  7  1  0  0  0  0
 25 26  1  0  0  0  0
  7 29  1  0  0  0  0
 39 40  1  0  0  0  0
  9  8  1  0  0  0  0
 37 38  1  0  0  0  0
 35 42  2  0  0  0  0
 32 33  1  0  0  0  0
  9 27  2  0  0  0  0
 33 34  1  0  0  0  0
  7  8  1  0  0  0  0
  5  3  1  0  0  0  0
 27 25  1  0  0  0  0
  3  4  2  0  0  0  0
 25 12  2  0  0  0  0
  3  2  1  0  0  0  0
 42 41  1  0  0  0  0
  2  1  1  0  0  0  0
 11 10  2  0  0  0  0
  5  6  1  1  0  0  0
 10  9  1  0  0  0  0
 43 45  1  6  0  0  0
 11 12  1  0  0  0  0
 43 44  1  0  0  0  0
 31 64  1  0  0  0  0
 41 73  1  0  0  0  0
 36 68  1  0  0  0  0
 10 50  1  0  0  0  0
 13 51  1  0  0  0  0
 18 55  1  0  0  0  0
 23 60  1  0  0  0  0
 22 59  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 40 72  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  6 49  1  0  0  0  0
 45 77  1  0  0  0  0
 44 74  1  0  0  0  0
 44 75  1  0  0  0  0
 44 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1C([H])([H])[H])C(OC([H])([H])[H])=C([H])C1=C2[C@@]2(OC3=C(O2)C(=C2C([H])=C(OC([H])([H])[H])C4=C(C([H])=C(O[H])C(=C4[H])C([H])([H])[H])C2=C3[H])C([H])([H])[H])[C@](O[H])(C(=O)OC([H])([H])[H])[C@@]1(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H32O10/c1-15-8-21-19(10-25(15)36)20-13-29-31(17(3)18(20)12-27(21)41-5)45-35(44-29)30-23-11-26(37)16(2)9-22(23)28(42-6)14-24(30)33(4,39)34(35,40)32(38)43-7/h8-14,36-37,39-40H,1-7H3/t33-,34+,35+/m1/s1

> <INCHI_KEY>
SQKDBCWVGPHQAS-PLJDCMBSSA-N

> <FORMULA>
C35H32O10

> <MOLECULAR_WEIGHT>
612.631

> <EXACT_MASS>
612.19954723

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
66.44559042707995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2S,3R)-2,3,4',8-tetrahydroxy-5,8'-dimethoxy-3,5',7,11'-tetramethyl-2,3-dihydro-13',15'-dioxaspiro[cyclopenta[a]naphthalene-1,14'-tetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadecane]-1'(17'),2'(7'),3',5',8',10',12'(16')-heptaene-2-carboxylate

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
5.980416361333334

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.876842660331297

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.251575367887343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8590479200640173

> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001

> <JCHEM_REFRACTIVITY>
163.84690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2S,3R)-2,3,4',8-tetrahydroxy-5,8'-dimethoxy-3,5',7,11'-tetramethyl-13',15'-dioxaspiro[cyclopenta[a]naphthalene-1,14'-tetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadecane]-1'(17'),2'(7'),3',5',8',10',12'(16')-heptaene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 83  0  0  0  0  0  0  0  0999 V2000
    1.7253    0.6494    4.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -0.3946    3.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -0.6109    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -0.0125    2.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -1.7164    2.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3774   -2.8338    2.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -1.2007    1.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5548   -1.3156    1.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -0.0094    1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    0.4641    2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    1.8482    2.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    2.7088    1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    4.0838    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    4.6288    2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    5.9702    2.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    6.8385    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    3.7963    2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    4.3315    3.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769    3.5428    4.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0746    4.1852    4.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290    2.1798    4.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4521    1.3052    4.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    1.6250    3.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    2.4021    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    2.1823    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    3.0449    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    0.8207    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    0.1396    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -2.1710   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -2.7338   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -3.6317   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -3.9949   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -4.8876   -3.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -5.4272   -3.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -3.4353   -2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -3.7816   -3.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -3.2299   -3.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -3.6226   -4.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -2.3000   -2.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -1.7423   -2.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -1.9362   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433   -2.4966   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -2.1881    1.0935 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9374   -3.2007    1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -1.1324    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    0.7524    5.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    0.3943    5.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    1.5994    4.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -2.5424    3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -0.2558    2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    4.7408    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    7.8459    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    6.5526    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    6.8757    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364    5.4046    3.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702    4.0122    5.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0866    5.2685    4.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9950    3.7776    4.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2080    1.7878    5.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825    0.5505    3.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    2.4641   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    3.7908    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    3.5468   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -4.0200   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -6.0238   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -6.0947   -3.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -4.6389   -3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -4.5012   -3.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -4.4083   -4.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -2.7598   -4.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -4.0087   -3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -1.1061   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -1.2031   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -3.4628    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -2.7740    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -4.1274    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -0.6052    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 28  1  6
 41 39  2  0
 39 37  1  0
 11 24  1  0
 12 13  1  0
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 14 17  1  0
 32 31  2  0
 37 36  2  0
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 29 30  2  0
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  5  7  1  0
 25 26  1  0
  7 29  1  0
 39 40  1  0
  9  8  1  0
 37 38  1  0
 35 42  2  0
 32 33  1  0
  9 27  2  0
 33 34  1  0
  7  8  1  0
  5  3  1  0
 27 25  1  0
  3  4  2  0
 25 12  2  0
  3  2  1  0
 42 41  1  0
  2  1  1  0
 11 10  2  0
  5  6  1  1
 10  9  1  0
 43 45  1  6
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 10 50  1  0
 13 51  1  0
 18 55  1  0
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 16 53  1  0
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 40 72  1  0
 38 69  1  0
 38 70  1  0
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 34 65  1  0
 34 66  1  0
 34 67  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
 45 77  1  0
 44 74  1  0
 44 75  1  0
 44 76  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.725   0.649   4.879  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.383  -0.395   3.966  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.310  -0.611   2.985  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.377  -0.013   2.896  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.845  -1.716   2.044  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.377  -2.834   2.852  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.721  -1.201   1.088  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.555  -1.316   1.767  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.943  -0.009   1.809  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.078   0.464   2.425  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.381   1.848   2.389  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.471   2.709   1.691  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.762   4.084   1.645  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.896   4.629   2.251  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.204   5.970   2.223  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.366   6.838   1.472  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.799   3.796   2.945  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.954   4.332   3.570  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.877   3.543   4.269  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.075   4.185   4.902  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.629   2.180   4.339  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.452   1.305   4.990  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.500   1.625   3.734  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.551   2.402   3.021  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.304   2.182   1.060  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.680   3.045   0.315  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.081   0.821   1.146  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.974   0.140   0.615  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.868  -2.171  -0.080  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.161  -2.734  -0.055  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.573  -3.632  -1.029  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.681  -3.995  -2.040  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.993  -4.888  -3.042  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.307  -5.427  -3.065  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.370  -3.435  -2.090  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.543  -3.782  -3.114  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.827  -3.230  -3.197  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.757  -3.623  -4.308  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.206  -2.300  -2.237  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.451  -1.742  -2.318  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.336  -1.936  -1.209  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.043  -2.497  -1.104  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.984  -2.188   1.093  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.937  -3.201   1.726  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.759  -1.132   0.521  0.00  0.00           O+0
HETATM   46  H   UNK     0       0.907   0.752   5.597  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.638   0.394   5.425  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.842   1.599   4.348  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.528  -2.542   3.241  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.715  -0.256   2.926  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.077   4.741   1.120  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.789   7.846   1.534  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.344   6.553   0.415  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.358   6.876   1.896  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.136   5.405   3.506  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.070   4.012   5.984  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.087   5.269   4.742  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.995   3.778   4.472  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.208   1.788   5.359  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.383   0.551   3.838  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.509   2.464  -0.101  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.115   3.791   0.988  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.186   3.547  -0.523  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.583  -4.020  -0.989  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.505  -6.024  -2.168  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.379  -6.095  -3.929  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.056  -4.639  -3.192  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.238  -4.501  -3.873  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.323  -4.408  -4.936  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.966  -2.760  -4.948  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.696  -4.009  -3.899  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.558  -1.106  -1.592  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.675  -1.203  -0.489  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.750  -3.463   1.038  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.417  -2.774   2.614  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.432  -4.127   2.017  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.136  -0.605   1.256  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5   43    7    3    6                                             
CONECT    6    5   49                                                       
CONECT    7   28    5   29    8                                             
CONECT    8    9    7                                                       
CONECT    9    8   27   10                                                  
CONECT   10   11    9   50                                                  
CONECT   11   24   10   12                                                  
CONECT   12   13   25   11                                                  
CONECT   13   12   14   51                                                  
CONECT   14   13   17   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   52   53   54                                             
CONECT   17   14   24   18                                                  
CONECT   18   17   19   55                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   56   57   58                                             
CONECT   21   19   23   22                                                  
CONECT   22   21   59                                                       
CONECT   23   21   24   60                                                  
CONECT   24   11   17   23                                                  
CONECT   25   26   27   12                                                  
CONECT   26   25   61   62   63                                             
CONECT   27   28    9   25                                                  
CONECT   28    7   27                                                       
CONECT   29   30   42    7                                                  
CONECT   30   29   31   43                                                  
CONECT   31   32   30   64                                                  
CONECT   32   31   35   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   65   66   67                                             
CONECT   35   36   32   42                                                  
CONECT   36   37   35   68                                                  
CONECT   37   39   36   38                                                  
CONECT   38   37   69   70   71                                             
CONECT   39   41   37   40                                                  
CONECT   40   39   72                                                       
CONECT   41   39   42   73                                                  
CONECT   42   29   35   41                                                  
CONECT   43   30    5   45   44                                             
CONECT   44   43   74   75   76                                             
CONECT   45   43   77                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    6                                                            
CONECT   50   10                                                            
CONECT   51   13                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   31                                                            
CONECT   65   34                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   36                                                            
CONECT   69   38                                                            
CONECT   70   38                                                            
CONECT   71   38                                                            
CONECT   72   40                                                            
CONECT   73   41                                                            
CONECT   74   44                                                            
CONECT   75   44                                                            
CONECT   76   44                                                            
CONECT   77   45                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  166    0
END

RDKit          3D

77 83  0  0  0  0  0  0  0  0999 V2000
    1.7253    0.6494    4.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -0.3946    3.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -0.6109    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -0.0125    2.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -1.7164    2.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3774   -2.8338    2.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -1.2007    1.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5548   -1.3156    1.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -0.0094    1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    0.4641    2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    1.8482    2.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    2.7088    1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    4.0838    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    4.6288    2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    5.9702    2.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    6.8385    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    3.7963    2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    4.3315    3.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769    3.5428    4.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0746    4.1852    4.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290    2.1798    4.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4521    1.3052    4.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    1.6250    3.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    2.4021    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    2.1823    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    3.0449    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    0.8207    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    0.1396    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -2.1710   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -2.7338   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -3.6317   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -3.9949   -2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -4.8876   -3.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2056   -2.3000   -2.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -1.7423   -2.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -1.9362   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9838   -2.1881    1.0935 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9374   -3.2007    1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -1.1324    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8417    1.5994    4.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -2.5424    3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -0.2558    2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7888    7.8459    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    6.5526    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    6.8757    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364    5.4046    3.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702    4.0122    5.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0866    5.2685    4.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5094    2.4641   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    3.7908    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5834   -4.0200   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -6.0238   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -6.0947   -3.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -4.6389   -3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -4.5012   -3.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -4.4083   -4.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -2.7598   -4.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -4.0087   -3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -1.1061   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -1.2031   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -3.4628    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -2.7740    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319   -4.1274    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -0.6052    1.2555 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

C₃₅H₃₂O₁₀

Average Mass

612.6310 Da

Monoisotopic Mass

612.19955 Da

IUPAC Name

methyl (1S,2S,3R)-2,3,4',8-tetrahydroxy-5,8'-dimethoxy-3,5',7,11'-tetramethyl-2,3-dihydro-13',15'-dioxaspiro[cyclopenta[a]naphthalene-1,14'-tetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadecane]-1'(17'),2'(7'),3',5',8',10',12'(16')-heptaene-2-carboxylate

Traditional Name

methyl (1S,2S,3R)-2,3,4',8-tetrahydroxy-5,8'-dimethoxy-3,5',7,11'-tetramethyl-13',15'-dioxaspiro[cyclopenta[a]naphthalene-1,14'-tetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadecane]-1'(17'),2'(7'),3',5',8',10',12'(16')-heptaene-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1C([H])([H])[H])C(OC([H])([H])[H])=C([H])C1=C2[C@@]2(OC3=C(O2)C(=C2C([H])=C(OC([H])([H])[H])C4=C(C([H])=C(O[H])C(=C4[H])C([H])([H])[H])C2=C3[H])C([H])([H])[H])[C@](O[H])(C(=O)OC([H])([H])[H])[C@@]1(O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H32O10/c1-15-8-21-19(10-25(15)36)20-13-29-31(17(3)18(20)12-27(21)41-5)45-35(44-29)30-23-11-26(37)16(2)9-22(23)28(42-6)14-24(30)33(4,39)34(35,40)32(38)43-7/h8-14,36-37,39-40H,1-7H3/t33-,34+,35+/m1/s1

InChI Key

SQKDBCWVGPHQAS-PLJDCMBSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Trigonostemon flavidus	JEOL database	Tang, G. -H., et al, J. Nat. Prod. 75, 996 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
2-naphthol
Naphthalene
Benzodioxole
Indane
Anisole
Alkyl aryl ether
Ketal
1-hydroxy-2-unsubstituted benzenoid
Methyl ester
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Ether
Acetal
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.15	ALOGPS
logP	5.98	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.25	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	163.85 m³·mol⁻¹	ChemAxon
Polarizability	66.45 Å³	ChemAxon
Number of Rings	7	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

28527997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59051622

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang, G. -H., et al. (2012). Tang, G. -H., et al, J. Nat. Prod. 75, 996 (2012). J. Nat. Prod..

Showing NP-Card for trigoflavidol A (NP0036722)

MOL for NP0036722 (trigoflavidol A)

3D MOL for NP0036722 (trigoflavidol A)

3D SDF for NP0036722 (trigoflavidol A)

3D-SDF for NP0036722 (trigoflavidol A)

PDB for NP0036722 (trigoflavidol A)

3D PDB for NP0036722 (trigoflavidol A)

SMILES for NP0036722 (trigoflavidol A)

INCHI for NP0036722 (trigoflavidol A)

Structure for NP0036722 (trigoflavidol A)

3D Structure for NP0036722 (trigoflavidol A)