NP-MRD: Showing NP-Card for Poricoic acid GM (NP0008728)

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Record Information

Version

1.0

Created at

2020-12-09 06:15:00 UTC

Updated at

2021-07-15 17:01:14 UTC

NP-MRD ID

NP0008728

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Poricoic acid GM

Provided By

NPAtlas

Description

Poricoic acid GM, also known as poricoate GM, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Poricoic acid GM is found in Poria and Poria cocos . It was first documented in 2009 (PMID: 19746919). Based on a literature review very few articles have been published on poricoic acid GM.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120283D          

 84 86  0  0  0  0            999 V2000
   -6.0837   -1.6412    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0915   -1.9212    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192   -3.0738   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.2084    0.5800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5260   -0.6281    1.9489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0284   -0.4948    2.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3062   -0.5910    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.5492   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -0.6991   -1.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3882   -0.7502   -1.5569 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8324   -0.0964   -0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5153    1.3543   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.3484    0.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3095    0.1253   -0.8134 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6537   -0.2696   -0.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8008    0.1849   -1.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0565   -0.2346   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826    0.6325   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769    2.0879   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2435    0.2301    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.5547   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    1.9706   -2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    2.5021   -0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.2039    1.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0907   -0.5791    2.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    0.0271    2.0029 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1663   -0.7619    0.9038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4834   -2.2047    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -0.3132   -0.4604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4459    1.1806   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -0.3898   -1.8350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2533   -0.1349   -2.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7932    1.2104   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399    2.2102   -2.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9026    1.4013   -1.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3390    2.7217   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -0.8180    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016   -2.2080    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554   -3.0248   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091   -4.0417    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -3.1199   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -2.1064    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635   -1.3182    2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248    0.3427    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.4080    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -1.3412    2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -1.6203   -2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    0.1474   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -0.2084   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7997   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    1.9356    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    1.7659   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703    1.5716   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -1.4640    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -0.4815   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    0.1768    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789   -1.3720   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273   -0.3585   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    1.2703   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584   -1.2934   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5564    2.2600   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6680    2.6828   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    2.4053    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4024   -0.8755    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    0.7983    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1501    0.5449    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    2.7060    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    1.2312    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.0267    3.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    1.0030    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -0.6014    2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.3339    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -2.7548    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -2.7432    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    1.7782   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    1.4030    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    1.4716    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    0.4268   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -1.3219   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929   -0.8941   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159   -0.1813   -3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5331    3.2881   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2747    2.7852   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4466    3.1977   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
  8 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29  4  1  0  0  0  0
 27  7  1  0  0  0  0
 27 11  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  1  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  1  0  0  0
 14 55  1  6  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
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 19 61  1  0  0  0  0
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 23 67  1  0  0  0  0
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 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
M  END

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
   -6.0837   -1.6412    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0915   -1.9212    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192   -3.0738   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.2084    0.5800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5260   -0.6281    1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -0.4948    2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.5910    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.5492   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -0.6991   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -0.7502   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -0.0964   -0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5153    1.3543   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.3484    0.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3095    0.1253   -0.8134 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6537   -0.2696   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    0.1849   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565   -0.2346   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826    0.6325   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769    2.0879   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2435    0.2301    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.5547   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    1.9706   -2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    2.5021   -0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.2039    1.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0907   -0.5791    2.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    0.0271    2.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.7619    0.9038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4834   -2.2047    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -0.3132   -0.4604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4459    1.1806   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -0.3898   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533   -0.1349   -2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932    1.2104   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399    2.2102   -2.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9026    1.4013   -1.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3390    2.7217   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -0.8180    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016   -2.2080    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5535   -3.1199   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6923    0.4080    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -1.3412    2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6789   -1.3720   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273   -0.3585   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    1.2703   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584   -1.2934   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5564    2.2600   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6680    2.6828   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    2.4053    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4024   -0.8755    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    0.7983    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1501    0.5449    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    2.7060    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    1.2312    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.0267    3.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    1.0030    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -0.6014    2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.3339    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -2.7548    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -2.7432    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    1.7782   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    1.4030    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    1.4716    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    0.4268   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -1.3219   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929   -0.8941   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159   -0.1813   -3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5331    3.2881   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2747    2.7852   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4466    3.1977   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  1
  8 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 29  4  1  0
 27  7  1  0
 27 11  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 23 67  1  0
 24 68  1  6
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
M  END


  Mrv1652307012120283D          

 84 86  0  0  0  0            999 V2000
   -6.0837   -1.6412    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0915   -1.9212    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192   -3.0738   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.2084    0.5800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5260   -0.6281    1.9489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0284   -0.4948    2.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3062   -0.5910    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.5492   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -0.6991   -1.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3882   -0.7502   -1.5569 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8324   -0.0964   -0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5153    1.3543   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.3484    0.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3095    0.1253   -0.8134 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6537   -0.2696   -0.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8008    0.1849   -1.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0565   -0.2346   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826    0.6325   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769    2.0879   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2435    0.2301    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.5547   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    1.9706   -2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    2.5021   -0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.2039    1.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0907   -0.5791    2.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    0.0271    2.0029 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1663   -0.7619    0.9038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4834   -2.2047    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -0.3132   -0.4604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4459    1.1806   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -0.3898   -1.8350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2533   -0.1349   -2.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7932    1.2104   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399    2.2102   -2.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9026    1.4013   -1.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3390    2.7217   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -0.8180    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016   -2.2080    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554   -3.0248   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091   -4.0417    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -3.1199   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -2.1064    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635   -1.3182    2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248    0.3427    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.4080    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -1.3412    2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -1.6203   -2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    0.1474   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -0.2084   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7997   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    1.9356    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    1.7659   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703    1.5716   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -1.4640    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -0.4815   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    0.1768    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789   -1.3720   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273   -0.3585   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    1.2703   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584   -1.2934   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5564    2.2600   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6680    2.6828   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    2.4053    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4024   -0.8755    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    0.7983    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1501    0.5449    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    2.7060    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    1.2312    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.0267    3.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    1.0030    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -0.6014    2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.3339    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -2.7548    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -2.7432    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    1.7782   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    1.4030    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    1.4716    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    0.4268   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -1.3219   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929   -0.8941   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159   -0.1813   -3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5331    3.2881   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2747    2.7852   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4466    3.1977   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
  8 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29  4  1  0  0  0  0
 27  7  1  0  0  0  0
 27 11  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  1  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  1  0  0  0
 14 55  1  6  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  6  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O5/c1-19(2)10-9-11-21(28(34)35)27-25(32)18-31(7)24-13-12-22(20(3)4)29(5,16-15-26(33)36-8)23(24)14-17-30(27,31)6/h10,21-22,25,27,32H,3,9,11-18H2,1-2,4-8H3,(H,34,35)/t21-,22-,25+,27-,29-,30+,31-/m0/s1

> <INCHI_KEY>
UGVHLNKATMYQSO-KGXQETAESA-N

> <FORMULA>
C31H48O5

> <MOLECULAR_WEIGHT>
500.72

> <EXACT_MASS>
500.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.28321430463027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.6506981356666675

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.901633609625176

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.774749135452165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8541809967803946

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
144.4531

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,5H,7H,8H,9H-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
   -6.0837   -1.6412    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0915   -1.9212    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192   -3.0738   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.2084    0.5800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5260   -0.6281    1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -0.4948    2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.5910    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.5492   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -0.6991   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -0.7502   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -0.0964   -0.3113 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5153    1.3543   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.3484    0.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3095    0.1253   -0.8134 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6537   -0.2696   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    0.1849   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565   -0.2346   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826    0.6325   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769    2.0879   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2435    0.2301    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.5547   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    1.9706   -2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    2.5021   -0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.2039    1.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0907   -0.5791    2.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    0.0271    2.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.7619    0.9038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4834   -2.2047    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -0.3132   -0.4604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4459    1.1806   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -0.3898   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533   -0.1349   -2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932    1.2104   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399    2.2102   -2.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9026    1.4013   -1.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3390    2.7217   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -0.8180    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016   -2.2080    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554   -3.0248   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091   -4.0417    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -3.1199   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -2.1064    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635   -1.3182    2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248    0.3427    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.4080    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -1.3412    2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -1.6203   -2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    0.1474   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -0.2084   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7997   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    1.9356    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    1.7659   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703    1.5716   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -1.4640    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -0.4815   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    0.1768    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789   -1.3720   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273   -0.3585   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    1.2703   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584   -1.2934   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5564    2.2600   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6680    2.6828   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    2.4053    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4024   -0.8755    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    0.7983    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1501    0.5449    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    2.7060    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    1.2312    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.0267    3.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    1.0030    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -0.6014    2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.3339    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -2.7548    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -2.7432    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    1.7782   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    1.4030    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    1.4716    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    0.4268   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -1.3219   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929   -0.8941   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159   -0.1813   -3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5331    3.2881   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2747    2.7852   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4466    3.1977   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  1
  8 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 29  4  1  0
 27  7  1  0
 27 11  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 23 67  1  0
 24 68  1  6
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.084  -1.641   1.324  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.091  -1.921   0.490  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.319  -3.074  -0.460  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.853  -1.208   0.580  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.526  -0.628   1.949  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.028  -0.495   2.091  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.306  -0.591   0.805  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.817  -0.549  -0.412  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.122  -0.699  -1.681  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.388  -0.750  -1.557  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.832  -0.096  -0.311  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.515   1.354  -0.301  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.250  -0.348   0.085  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.309   0.125  -0.813  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.654  -0.270  -0.177  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.801   0.185  -1.054  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.056  -0.235  -0.379  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.983   0.633  -0.007  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.777   2.088  -0.266  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.243   0.230   0.669  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.399   1.555  -1.083  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.270   1.971  -2.263  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.623   2.502  -0.097  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.257   0.204   1.488  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.091  -0.579   2.320  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.817   0.027   2.003  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.166  -0.762   0.904  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.483  -2.205   1.037  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.329  -0.313  -0.460  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.446   1.181  -0.046  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.833  -0.390  -1.835  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.253  -0.135  -2.132  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.793   1.210  -1.838  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.240   2.210  -2.346  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.903   1.401  -1.012  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.339   2.722  -0.796  0.00  0.00           C+0
HETATM   37  H   UNK     0      -6.011  -0.818   2.054  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.002  -2.208   1.321  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.355  -3.025  -0.811  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.209  -4.042   0.101  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.553  -3.120  -1.251  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.055  -2.106   0.573  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.963  -1.318   2.696  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.025   0.343   2.045  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.692   0.408   2.625  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.726  -1.341   2.786  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.497  -1.620  -2.220  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.327   0.147  -2.368  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.887  -0.208  -2.415  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.685  -1.800  -1.679  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.021   1.936   0.499  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.711   1.766  -1.327  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.570   1.572  -0.139  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.420  -1.464   0.223  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.264  -0.482  -1.746  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.693   0.177   0.822  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.679  -1.372  -0.099  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.727  -0.359  -2.018  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.789   1.270  -1.147  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.258  -1.293  -0.165  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.556   2.260  -1.355  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.668   2.683  -0.018  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.901   2.405   0.335  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.402  -0.876   0.603  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.078   0.798   0.229  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.150   0.545   1.735  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.522   2.706   0.300  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.605   1.231   1.576  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.246  -0.027   3.134  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.329   1.003   2.170  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.813  -0.601   2.908  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.306  -2.334   1.802  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.388  -2.755   1.499  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.726  -2.743   0.124  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.095   1.778  -0.925  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.842   1.403   0.845  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.472   1.472   0.176  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.267   0.427  -2.417  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.458  -1.322  -2.367  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.993  -0.894  -1.832  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.316  -0.181  -3.291  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.533   3.288  -0.267  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.275   2.785  -0.231  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.447   3.198  -1.804  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   39   40   41                                             
CONECT    4    2    5   29   42                                             
CONECT    5    4    6   43   44                                             
CONECT    6    5    7   45   46                                             
CONECT    7    6    8   27                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   10   12   13   27                                             
CONECT   12   11   51   52   53                                             
CONECT   13   11   14   24   54                                             
CONECT   14   13   15   21   55                                             
CONECT   15   14   16   56   57                                             
CONECT   16   15   17   58   59                                             
CONECT   17   16   18   60                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   61   62   63                                             
CONECT   20   18   64   65   66                                             
CONECT   21   14   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   67                                                       
CONECT   24   13   25   26   68                                             
CONECT   25   24   69                                                       
CONECT   26   24   27   70   71                                             
CONECT   27   26   28    7   11                                             
CONECT   28   27   72   73   74                                             
CONECT   29    8   30   31    4                                             
CONECT   30   29   75   76   77                                             
CONECT   31   29   32   78   79                                             
CONECT   32   31   33   80   81                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   82   83   84                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  172    0
END

RDKit          3D

84 86  0  0  0  0  0  0  0  0999 V2000
   -6.0837   -1.6412    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0915   -1.9212    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2501   -0.3484    0.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0782    0.7983    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3879   -2.7548    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
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 36 84  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Poricoate GM	Generator
2-[(2R,3R,3AR,6S,7S,9BR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3ah,4H,5H,6H,7H,8H,9H,9BH-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate	Generator

Chemical Formula

C₃₁H₄₈O₅

Average Mass

500.7200 Da

Monoisotopic Mass

500.35017 Da

IUPAC Name

(2S)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

Traditional Name

(2S)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,5H,7H,8H,9H-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CC[C@@]1(C)[C@@H](CCC2=C1CC[C@]1(C)[C@@H](C(CCC=C(C)C)C(O)=O)[C@H](O)C[C@@]21C)C(C)=C

InChI Identifier

InChI=1S/C31H48O5/c1-19(2)10-9-11-21(28(34)35)27-25(32)18-31(7)24-13-12-22(20(3)4)29(5,16-15-26(33)36-8)23(24)14-17-30(27,31)6/h10,21-22,25,27,32H,3,9,11-18H2,1-2,4-8H3,(H,34,35)/t21?,22-,25+,27-,29-,30+,31-/m0/s1

InChI Key

UGVHLNKATMYQSO-KGXQETAESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Poria	NPAtlas	19746919
Wolfiporia cocos	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Medium-chain fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Fatty acid ester
Branched fatty acid
Fatty acyl
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Methyl ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	5.71	ALOGPS
logP	5.65	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.77	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	144.45 m³·mol⁻¹	ChemAxon
Polarizability	59.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA009010

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048068

Chemspider ID

78437315

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44556812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Akihisa T, Uchiyama E, Kikuchi T, Tokuda H, Suzuki T, Kimura Y: Anti-tumor-promoting effects of 25-methoxyporicoic acid A and other triterpene acids from Poria cocos. J Nat Prod. 2009 Oct;72(10):1786-92. doi: 10.1021/np9003239. [PubMed:19746919 ]

Showing NP-Card for Poricoic acid GM (NP0008728)

MOL for NP0008728 (Poricoic acid GM)

3D MOL for NP0008728 (Poricoic acid GM)

3D SDF for NP0008728 (Poricoic acid GM)

3D-SDF for NP0008728 (Poricoic acid GM)

PDB for NP0008728 (Poricoic acid GM)

3D PDB for NP0008728 (Poricoic acid GM)

SMILES for NP0008728 (Poricoic acid GM)

INCHI for NP0008728 (Poricoic acid GM)

Structure for NP0008728 (Poricoic acid GM)

3D Structure for NP0008728 (Poricoic acid GM)