NP-MRD: Showing NP-Card for Sublateriol A (NP0025704)

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Record Information

Version

1.0

Created at

2021-06-19 17:45:36 UTC

Updated at

2021-06-29 23:50:49 UTC

NP-MRD ID

NP0025704

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sublateriol A

Provided By

JEOL Database JEOL Logo

Description

Sublateriol A is found in Naematoloma sublateritium and Naematoloma sublateritium (FR.) KARST. . It was first documented in 2001 (Yaoita, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119453D          

 84 87  0  0  0  0            999 V2000
    5.5546   -0.6246    4.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    0.8801    4.7141 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1344    1.2372    5.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    1.2310    3.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496    1.7261    5.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8743    3.1096    5.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    1.3770    4.8969 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9201    1.4832    3.3907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4175    1.2605    3.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6111    2.5175    3.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8345    3.5653    2.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    0.8679    1.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0246   -0.4526    1.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2160   -1.1751    0.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2117   -0.1254   -0.4065 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9563    0.7312   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -0.6208   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0332    1.8351    0.6142 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4648   -0.3041   -1.8285 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.6912    1.9917   -3.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5449   -0.1244   -5.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4092   -1.1907    4.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6676    0.7018    2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    1.6376    6.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    3.1126    4.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5284    0.7301    2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0577    0.4287    3.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8742   -1.5621   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    1.5103   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1124    1.4463    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2930    3.2516    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3911   -1.1587    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -0.6878    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -0.3797    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -1.9161   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875   -1.3506   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    1.7064   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478    1.7707   -4.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9202   -2.1190   -2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -3.4255   -3.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 15  1  0  0  0  0
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  2  4  1  6  0  0  0
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M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
    5.5546   -0.6246    4.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    0.8801    4.7141 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1344    1.2372    5.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    1.2310    3.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496    1.7261    5.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8743    3.1096    5.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    1.3770    4.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    1.4832    3.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    1.2605    3.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6111    2.5175    3.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    3.5653    2.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    0.8679    1.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8840   -0.6878    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -0.3797    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -1.9161   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875   -1.3506   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    1.7064   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478    1.7707   -4.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9202   -2.1190   -2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -3.4255   -3.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -2.9253   -4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -1.4102   -5.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -3.0713   -5.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598   -2.2180   -6.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.5580   -3.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -3.0254   -3.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -3.0328   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -1.8336   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -2.7334   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 17 15  1  0
 12 13  1  0
 22 20  1  0
 20 19  1  0
  9  8  1  0
  9 12  1  0
 27 29  1  0
  9 10  1  0
 22 15  1  0
  8  7  1  0
 27 26  2  0
  7  5  1  0
 24 25  1  1
  5  2  1  0
 29 31  1  0
  2  1  1  0
 29 30  2  0
 15 14  1  0
 22 23  1  1
 14 13  1  0
 15 16  1  6
 12 22  1  0
  2  3  1  0
 24 18  1  0
 34 80  1  6
 34 35  1  0
  5  6  1  0
 35 36  1  0
 27 28  1  0
 36 17  1  0
 10 11  1  0
 18 17  2  0
  2  4  1  6
 31 34  1  0
 31 32  1  1
 24 26  1  0
 31 33  1  0
 24 34  1  0
 20 21  1  0
  8 48  1  0
  8 49  1  0
 26 72  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 20 64  1  1
 19 62  1  0
 19 63  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 14 57  1  0
 14 58  1  0
 12 54  1  6
 13 55  1  0
 13 56  1  0
  9 50  1  1
 10 51  1  0
 10 52  1  0
  7 46  1  0
  7 47  1  0
  5 44  1  1
  1 37  1  0
  1 38  1  0
  1 39  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  6 45  1  0
 28 73  1  0
 11 53  1  0
  4 43  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 21 65  1  0
M  END


  Mrv1652306192119453D          

 84 87  0  0  0  0            999 V2000
    5.5546   -0.6246    4.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    0.8801    4.7141 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1344    1.2372    5.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    1.2310    3.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496    1.7261    5.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8743    3.1096    5.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    1.3770    4.8969 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9201    1.4832    3.3907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4175    1.2605    3.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6111    2.5175    3.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8345    3.5653    2.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    0.8679    1.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0246   -0.4526    1.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2160   -1.1751    0.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2117   -0.1254   -0.4065 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9563    0.7312   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -0.6208   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719    0.1490   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163    1.4752   -0.3247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0332    1.8351    0.6142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2826    2.9088    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    0.6139    0.9401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9646   -0.2967    1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -0.3041   -1.8285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3145   -1.0341   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    0.8515   -2.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    0.8908   -3.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912    1.9917   -3.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024   -0.2533   -4.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449   -0.1244   -5.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -1.5345   -4.0906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1980   -2.5545   -3.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162   -2.0910   -5.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.1855   -3.0582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2100   -2.3887   -2.5793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9449   -1.9316   -1.8508 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4092   -1.1907    4.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868   -0.9267    5.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -0.9357    4.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3802    2.2959    5.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066    1.0228    6.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632    0.6721    4.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    0.7018    2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    1.6376    6.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    3.1126    4.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.3666    5.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    2.0592    5.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    0.7301    2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    2.4571    3.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    0.4287    3.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778    2.8848    4.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    2.3049    3.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    4.3966    2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    1.6649    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -0.2264    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -1.1067    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -2.0439    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -1.5621   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    1.5103   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    0.1023   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    1.2166   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    2.2942   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124    1.4463    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    2.2474    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    3.2516    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    0.2621    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -1.1587    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -0.6878    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -0.3797    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -1.9161   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875   -1.3506   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    1.7064   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478    1.7707   -4.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9202   -2.1190   -2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -3.4255   -3.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -2.9253   -4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -1.4102   -5.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -3.0713   -5.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598   -2.2180   -6.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.5580   -3.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -3.0254   -3.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -3.0328   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -1.8336   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -2.7334   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 17 15  1  0  0  0  0
 12 13  1  0  0  0  0
 22 20  1  0  0  0  0
 20 19  1  0  0  0  0
  9  8  1  0  0  0  0
  9 12  1  0  0  0  0
 27 29  1  0  0  0  0
  9 10  1  0  0  0  0
 22 15  1  0  0  0  0
  8  7  1  0  0  0  0
 27 26  2  0  0  0  0
  7  5  1  0  0  0  0
 24 25  1  1  0  0  0
  5  2  1  0  0  0  0
 29 31  1  0  0  0  0
  2  1  1  0  0  0  0
 29 30  2  0  0  0  0
 15 14  1  0  0  0  0
 22 23  1  1  0  0  0
 14 13  1  0  0  0  0
 15 16  1  6  0  0  0
 12 22  1  0  0  0  0
  2  3  1  0  0  0  0
 24 18  1  0  0  0  0
 34 80  1  6  0  0  0
 34 35  1  0  0  0  0
  5  6  1  0  0  0  0
 35 36  1  0  0  0  0
 27 28  1  0  0  0  0
 36 17  1  0  0  0  0
 10 11  1  0  0  0  0
 18 17  2  0  0  0  0
  2  4  1  6  0  0  0
 31 34  1  0  0  0  0
 31 32  1  1  0  0  0
 24 26  1  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 20 21  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 26 72  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 20 64  1  1  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 12 54  1  6  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
  9 50  1  1  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  5 44  1  1  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  6 45  1  0  0  0  0
 28 73  1  0  0  0  0
 11 53  1  0  0  0  0
  4 43  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 21 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025704

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h15,17-18,22-24,31-34,36H,8-14,16H2,1-7H3/t17-,18+,22-,23-,24-,28+,29-,30-/m0/s1

> <INCHI_KEY>
KRGSYMLODIDWGX-ZEDYRAMKSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.708

> <EXACT_MASS>
504.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.35883614574449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,7R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),3-dien-5-one

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.0193912706666666

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.849566314268294

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.311695478696015

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24177360349860189

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
142.4979

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,7R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),3-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
    5.5546   -0.6246    4.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    0.8801    4.7141 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1344    1.2372    5.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    1.2310    3.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496    1.7261    5.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8743    3.1096    5.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    1.3770    4.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    1.4832    3.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    1.2605    3.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6111    2.5175    3.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    3.5653    2.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    0.8679    1.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5162   -2.0910   -5.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9449   -1.9316   -1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6888    1.6376    6.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    3.1126    4.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.3666    5.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    2.0592    5.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    0.7301    2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    2.4571    3.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    0.4287    3.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778    2.8848    4.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    2.3049    3.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    4.3966    2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    1.6649    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -0.2264    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -1.1067    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -2.0439    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -1.5621   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    1.5103   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    0.1023   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    1.2166   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    2.2942   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124    1.4463    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    2.2474    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    3.2516    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    0.2621    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -1.1587    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -0.6878    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -0.3797    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -1.9161   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875   -1.3506   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    1.7064   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478    1.7707   -4.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9202   -2.1190   -2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -3.4255   -3.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -2.9253   -4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -1.4102   -5.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -3.0713   -5.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598   -2.2180   -6.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.5580   -3.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -3.0254   -3.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -3.0328   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -1.8336   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -2.7334   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 17 15  1  0
 12 13  1  0
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 35 36  1  0
 27 28  1  0
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 33 79  1  0
 21 65  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       5.555  -0.625   4.826  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.804   0.880   4.714  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.134   1.237   5.394  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.940   1.231   3.328  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.650   1.726   5.323  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.874   3.110   5.016  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.211   1.377   4.897  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.920   1.483   3.391  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.418   1.260   3.043  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.611   2.518   3.422  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.835   3.565   2.484  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.272   0.868   1.539  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.025  -0.453   1.196  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.216  -1.175   0.107  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.212  -0.125  -0.407  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.956   0.731  -1.475  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.052  -0.621  -1.104  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.172   0.149  -1.097  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.216   1.475  -0.325  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.033   1.835   0.614  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.283   2.909   0.049  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.151   0.614   0.940  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.965  -0.297   1.920  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.465  -0.304  -1.829  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.314  -1.034  -0.763  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.302   0.852  -2.342  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.934   0.891  -3.519  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.691   1.992  -3.875  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.902  -0.253  -4.474  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.545  -0.124  -5.520  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.157  -1.535  -4.091  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.198  -2.555  -3.610  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.516  -2.091  -5.386  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.035  -1.186  -3.058  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.210  -2.389  -2.579  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.945  -1.932  -1.851  0.00  0.00           C+0
HETATM   37  H   UNK     0       6.409  -1.191   4.437  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.387  -0.927   5.865  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.694  -0.936   4.225  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.380   2.296   5.256  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.107   1.023   6.468  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.963   0.672   4.952  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.668   0.702   2.956  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.689   1.638   6.416  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.177   3.113   4.085  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.961   0.367   5.241  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.545   2.059   5.437  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.528   0.730   2.885  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.244   2.457   3.006  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.058   0.429   3.662  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.878   2.885   4.417  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.460   2.305   3.449  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.578   4.397   2.925  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.764   1.665   0.968  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.033  -0.226   0.830  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.132  -1.107   2.069  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.711  -2.044   0.544  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.874  -1.562  -0.680  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.321   1.510  -1.908  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.283   0.102  -2.313  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.857   1.217  -1.090  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.351   2.294  -1.042  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.112   1.446   0.308  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.476   2.247   1.527  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.293   3.252   0.767  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.268   0.262   2.812  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.391  -1.159   2.274  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.884  -0.688   1.476  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.529  -0.380   0.092  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.811  -1.916  -0.355  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.287  -1.351  -1.141  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.454   1.706  -1.688  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.048   1.771  -4.763  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.920  -2.119  -2.916  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.735  -3.426  -3.138  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.796  -2.925  -4.452  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.750  -1.410  -5.774  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.057  -3.071  -5.228  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.260  -2.218  -6.182  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.331  -0.558  -3.634  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.901  -3.025  -3.414  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.801  -3.033  -1.920  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.145  -1.834  -2.595  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.644  -2.733  -1.168  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    5    1    3    4                                             
CONECT    3    2   40   41   42                                             
CONECT    4    2   43                                                       
CONECT    5    7    2    6   44                                             
CONECT    6    5   45                                                       
CONECT    7    8    5   46   47                                             
CONECT    8    9    7   48   49                                             
CONECT    9    8   12   10   50                                             
CONECT   10    9   11   51   52                                             
CONECT   11   10   53                                                       
CONECT   12   13    9   22   54                                             
CONECT   13   12   14   55   56                                             
CONECT   14   15   13   57   58                                             
CONECT   15   17   22   14   16                                             
CONECT   16   15   59   60   61                                             
CONECT   17   15   36   18                                                  
CONECT   18   19   24   17                                                  
CONECT   19   18   20   62   63                                             
CONECT   20   22   19   21   64                                             
CONECT   21   20   65                                                       
CONECT   22   20   15   23   12                                             
CONECT   23   22   66   67   68                                             
CONECT   24   25   18   26   34                                             
CONECT   25   24   69   70   71                                             
CONECT   26   27   24   72                                                  
CONECT   27   29   26   28                                                  
CONECT   28   27   73                                                       
CONECT   29   27   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   34   32   33                                             
CONECT   32   31   74   75   76                                             
CONECT   33   31   77   78   79                                             
CONECT   34   80   35   31   24                                             
CONECT   35   34   36   81   82                                             
CONECT   36   35   17   83   84                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

RDKit          3D

84 87  0  0  0  0  0  0  0  0999 V2000
    5.5546   -0.6246    4.8260 C   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

C₃₀H₄₈O₆

Average Mass

504.7080 Da

Monoisotopic Mass

504.34509 Da

IUPAC Name

(2R,7R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),3-dien-5-one

Traditional Name

(2R,7R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),3-dien-5-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C(C1=O)(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h15,17-18,22-24,31-34,36H,8-14,16H2,1-7H3/t17-,18+,22-,23-,24-,28+,29-,30-/m0/s1

InChI Key

KRGSYMLODIDWGX-ZEDYRAMKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Hypholoma sublateritium	JEOL database	Yaoita, Y., et al, Chem. Pharm. Bull. 49, 589 (2001)
Naematoloma sublateritium (FR.) KARST.	-	KNApSAcK

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	3.42	ALOGPS
logP	3.02	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.5 m³·mol⁻¹	ChemAxon
Polarizability	58.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

Yaoita, Y., et al. (2001). Yaoita, Y., et al, Chem. Pharm. Bull. 49, 589 (2001). Chem. Pharm. Bull..

Showing NP-Card for Sublateriol A (NP0025704)

MOL for NP0025704 (Sublateriol A)

3D MOL for NP0025704 (Sublateriol A)

3D SDF for NP0025704 (Sublateriol A)

3D-SDF for NP0025704 (Sublateriol A)

PDB for NP0025704 (Sublateriol A)

3D PDB for NP0025704 (Sublateriol A)

SMILES for NP0025704 (Sublateriol A)

INCHI for NP0025704 (Sublateriol A)

Structure for NP0025704 (Sublateriol A)

3D Structure for NP0025704 (Sublateriol A)