NP-MRD: Showing NP-Card for 28-hydroxy-3-epicalenduladiol (NP0034461)

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Record Information

Version

1.0

Created at

2021-06-20 18:11:05 UTC

Updated at

2021-06-30 00:04:51 UTC

NP-MRD ID

NP0034461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

28-hydroxy-3-epicalenduladiol

Provided By

JEOL Database JEOL Logo

Description

3Alpha,16beta,28-Trihydroxylupa-20(29)-ene belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 28-hydroxy-3-epicalenduladiol is found in Maytenus apurimacensis. It was first documented in 2009 (Vazdekis, N. E. J., et al.). Based on a literature review very few articles have been published on 3alpha,16beta,28-Trihydroxylupa-20(29)-ene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120113D          

 83 87  0  0  0  0            999 V2000
    4.1464    1.3857    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.6425    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    3.7607    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    3.0741    1.9344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3308    3.6399    3.3814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1202    3.0569    4.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1435    2.6583    3.0113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5907    3.9401    2.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3450    4.5648    3.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5680    3.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8116    2.0935    4.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    1.0272    2.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7222    0.5380    1.0061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0666   -0.7897    1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.6142    0.7015 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3302    1.1506   -0.4262 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5740    0.8007   -1.7114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5720   -0.2136   -1.4921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2368   -0.7687   -2.8324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8562    0.3668   -3.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -1.4506   -3.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6711   -2.2989   -4.8601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6680   -3.3576   -4.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9550   -4.3191   -3.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -2.7722   -3.5659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6487   -3.9620   -2.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249   -2.0254   -4.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -1.8818   -2.4046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3236   -1.3220   -1.4306 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5688    0.2756   -0.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3080    1.5807   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    2.0347    1.9940 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1546    1.1501    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    0.5512    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    4.2257    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    4.5266    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463    3.4090    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    3.8725    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    3.3882    3.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668    4.7342    3.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    3.7687    4.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    2.1728    4.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    4.6959    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    3.7264    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7792    0.1791   -4.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -2.0926   -3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -0.6947   -4.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -1.6644   -5.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -2.7899   -5.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585   -3.8946   -5.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -4.7117   -4.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -4.4661   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -4.7093   -3.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095   -3.6392   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -1.2685   -5.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -1.5402   -3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -2.7243   -5.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -2.5916   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -2.1081   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.5452   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -1.6799    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9654    1.9590   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    1.4304   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    1.1329    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 33  7  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 18 31  1  0  0  0  0
 25 28  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 33  1  0  0  0  0
 19 21  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  1  0  0  0
 13 14  1  1  0  0  0
 18 17  1  0  0  0  0
  4  2  1  0  0  0  0
 31 13  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  2  3  0  0  0
 16 17  1  0  0  0  0
 25 27  1  0  0  0  0
 15 13  1  0  0  0  0
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 22 23  1  0  0  0  0
 31 32  1  6  0  0  0
 22 21  1  0  0  0  0
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 23 25  1  0  0  0  0
  7  8  1  6  0  0  0
 19 18  1  0  0  0  0
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 15 33  1  0  0  0  0
  8  9  1  0  0  0  0
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 12 10  1  0  0  0  0
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M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    4.1464    1.3857    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.6425    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    3.7607    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    3.0741    1.9344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3308    3.6399    3.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    3.0569    4.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    2.6583    3.0113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5907    3.9401    2.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    4.5648    3.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5680    3.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8116    2.0935    4.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    1.0272    2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    0.5380    1.0061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0666   -0.7897    1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3302    1.1506   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6670   -0.8034   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1372    2.0347    1.9940 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3089    0.4018   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -1.1046   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9174    0.5208   -3.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    0.1791   -4.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -2.0926   -3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -0.6947   -4.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -1.6644   -5.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -2.7899   -5.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585   -3.8946   -5.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -4.7117   -4.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -4.4661   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -4.7093   -3.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095   -3.6392   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -1.2685   -5.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -1.5402   -3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -2.7243   -5.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -2.5916   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -2.1081   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.5452   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -1.6799    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -0.4185    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    2.3904   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    1.9590   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    1.4304   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    1.1329    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0
 33  7  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 18 31  1  0
 25 28  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 33  1  0
 19 21  1  0
 23 24  1  0
 19 28  1  0
 25 26  1  1
 13 14  1  1
 18 17  1  0
  4  2  1  0
 31 13  1  0
  2  3  1  0
 15 16  1  0
  2  1  2  3
 16 17  1  0
 25 27  1  0
 15 13  1  0
 19 20  1  6
 22 23  1  0
 31 32  1  6
 22 21  1  0
 10 11  1  0
 23 25  1  0
  7  8  1  6
 19 18  1  0
 33 83  1  1
 15 33  1  0
  8  9  1  0
 13 12  1  0
 15 54  1  6
 12 10  1  0
 28 75  1  1
 22 65  1  0
 22 66  1  0
 23 67  1  6
 21 63  1  0
 21 64  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 18 59  1  1
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 12 49  1  0
 12 50  1  0
 10 47  1  1
  6 42  1  0
  6 43  1  0
  5 40  1  0
  5 41  1  0
  4 39  1  6
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  1 34  1  0
  1 35  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 11 48  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
M  END


  Mrv1652306202120113D          

 83 87  0  0  0  0            999 V2000
    4.1464    1.3857    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.6425    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    3.7607    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    3.0741    1.9344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3308    3.6399    3.3814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1202    3.0569    4.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1435    2.6583    3.0113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5907    3.9401    2.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3450    4.5648    3.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5680    3.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8116    2.0935    4.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    1.0272    2.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7222    0.5380    1.0061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0666   -0.7897    1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.6142    0.7015 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3302    1.1506   -0.4262 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5740    0.8007   -1.7114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5720   -0.2136   -1.4921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2368   -0.7687   -2.8324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8562    0.3668   -3.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -1.4506   -3.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6711   -2.2989   -4.8601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6680   -3.3576   -4.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9550   -4.3191   -3.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -2.7722   -3.5659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6487   -3.9620   -2.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249   -2.0254   -4.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -1.8818   -2.4046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3236   -1.3220   -1.4306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6670   -0.8034   -0.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5688    0.2756   -0.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3080    1.5807   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    2.0347    1.9940 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1546    1.1501    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    0.5512    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    4.2257    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    4.5266    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463    3.4090    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    3.8725    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    3.3882    3.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668    4.7342    3.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    3.7687    4.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    2.1728    4.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    4.6959    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    3.7264    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    3.8360    4.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    0.7468    3.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    1.3495    4.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.2112    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240    1.8070    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012   -1.2597    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -0.6402    2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   -1.5310    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    2.5206    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    0.2880   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    1.9464   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    1.7284   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.4018   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -1.1046   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    1.3231   -3.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    0.5208   -3.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    0.1791   -4.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -2.0926   -3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -0.6947   -4.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -1.6644   -5.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -2.7899   -5.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585   -3.8946   -5.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -4.7117   -4.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -4.4661   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -4.7093   -3.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095   -3.6392   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -1.2685   -5.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -1.5402   -3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -2.7243   -5.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -2.5916   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -2.1081   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.5452   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -1.6799    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -0.4185    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    2.3904   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    1.9590   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    1.4304   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    1.1329    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 33  7  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 18 31  1  0  0  0  0
 25 28  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 33  1  0  0  0  0
 19 21  1  0  0  0  0
 23 24  1  0  0  0  0
 19 28  1  0  0  0  0
 25 26  1  1  0  0  0
 13 14  1  1  0  0  0
 18 17  1  0  0  0  0
  4  2  1  0  0  0  0
 31 13  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  2  3  0  0  0
 16 17  1  0  0  0  0
 25 27  1  0  0  0  0
 15 13  1  0  0  0  0
 19 20  1  6  0  0  0
 22 23  1  0  0  0  0
 31 32  1  6  0  0  0
 22 21  1  0  0  0  0
 10 11  1  0  0  0  0
 23 25  1  0  0  0  0
  7  8  1  6  0  0  0
 19 18  1  0  0  0  0
 33 83  1  1  0  0  0
 15 33  1  0  0  0  0
  8  9  1  0  0  0  0
 13 12  1  0  0  0  0
 15 54  1  6  0  0  0
 12 10  1  0  0  0  0
 28 75  1  1  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  6  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 18 59  1  1  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 10 47  1  1  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  4 39  1  6  0  0  0
 24 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 11 48  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[C@]2([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23+,24-,25+,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
TWKNDDJHVQUEJF-AJZBJTNWSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.727

> <EXACT_MASS>
458.37599547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.26273832013953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,8R,9R,10R,13R,14R,17R,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-4,17-diol

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.936464257333335

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.256180446675529

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.463837997637619

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351362689

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
134.19850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,8R,9R,10R,13R,14R,17R,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-4,17-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    4.1464    1.3857    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.6425    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    3.7607    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    3.0741    1.9344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3308    3.6399    3.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    3.0569    4.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    2.6583    3.0113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5907    3.9401    2.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    4.5648    3.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5680    3.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8116    2.0935    4.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    1.0272    2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    0.5380    1.0061 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4405    2.1728    4.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    4.6959    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    3.7264    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    3.8360    4.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    0.7468    3.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    1.3495    4.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.2112    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240    1.8070    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8198   -1.5310    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    2.5206    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    0.2880   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    1.9464   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    1.7284   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.4018   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -1.1046   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    1.3231   -3.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    0.5208   -3.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    0.1791   -4.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -2.0926   -3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -0.6947   -4.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -1.6644   -5.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -2.7899   -5.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585   -3.8946   -5.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -4.7117   -4.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -4.4661   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -4.7093   -3.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095   -3.6392   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -1.2685   -5.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -1.5402   -3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -2.7243   -5.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -2.5916   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -2.1081   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.5452   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -1.6799    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -0.4185    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    2.3904   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    1.9590   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    1.4304   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    1.1329    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0
 33  7  1  0
 28 29  1  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.146   1.386   1.539  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.673   2.643   1.492  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.549   3.761   0.984  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.283   3.074   1.934  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.331   3.640   3.381  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.120   3.057   4.129  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.144   2.658   3.011  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.591   3.940   2.505  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.345   4.565   3.540  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.868   1.568   3.419  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.812   2.094   4.355  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.631   1.027   2.189  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.722   0.538   1.006  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.067  -0.790   1.523  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.401   1.614   0.702  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.330   1.151  -0.426  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.574   0.801  -1.711  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.572  -0.214  -1.492  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.237  -0.769  -2.832  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.856   0.367  -3.683  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.133  -1.451  -3.702  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.671  -2.299  -4.860  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.668  -3.358  -4.396  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.955  -4.319  -3.609  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.848  -2.772  -3.566  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.649  -3.962  -2.967  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.825  -2.025  -4.495  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.268  -1.882  -2.405  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.324  -1.322  -1.431  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -0.803  -0.146  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.569   0.276  -0.361  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.308   1.581  -0.787  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.137   2.035   1.994  0.00  0.00           C+0
HETATM   34  H   UNK     0       5.155   1.150   1.209  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.564   0.551   1.910  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.097   4.226   0.102  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.677   4.527   1.756  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.546   3.409   0.698  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.965   3.873   1.250  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.255   3.388   3.915  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.267   4.734   3.349  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.709   3.769   4.851  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.440   2.173   4.695  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.104   4.696   2.129  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.285   3.726   1.688  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.762   3.836   4.051  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.350   0.747   3.927  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.371   1.349   4.646  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.286   0.211   2.523  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.324   1.807   1.868  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.601  -1.260   0.800  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.532  -0.640   2.425  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.820  -1.531   1.805  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.081   2.521   0.323  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.926   0.288  -0.109  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.042   1.946  -0.674  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.200   1.728  -2.154  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.309   0.402  -2.418  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.077  -1.105  -1.086  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.350   1.323  -3.533  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.917   0.521  -3.482  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.779   0.179  -4.757  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.491  -2.093  -3.067  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.538  -0.695  -4.128  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.125  -1.664  -5.627  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.185  -2.790  -5.340  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.059  -3.895  -5.269  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.270  -4.712  -4.176  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.094  -4.466  -2.169  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.873  -4.709  -3.738  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.609  -3.639  -2.552  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.340  -1.268  -5.112  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.628  -1.540  -3.931  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.302  -2.724  -5.194  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.683  -2.592  -1.796  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.023  -2.108  -1.129  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.935  -0.545  -1.896  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.250  -1.680   0.358  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.453  -0.419   0.516  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.631   2.390  -1.065  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.965   1.959  -0.001  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.974   1.430  -1.634  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.560   1.133   2.450  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   36   37   38                                             
CONECT    4    5   33    2   39                                             
CONECT    5    6    4   40   41                                             
CONECT    6    7    5   42   43                                             
CONECT    7   10   33    6    8                                             
CONECT    8    7    9   44   45                                             
CONECT    9    8   46                                                       
CONECT   10    7   11   12   47                                             
CONECT   11   10   48                                                       
CONECT   12   13   10   49   50                                             
CONECT   13   14   31   15   12                                             
CONECT   14   13   51   52   53                                             
CONECT   15   16   13   33   54                                             
CONECT   16   15   17   55   56                                             
CONECT   17   18   16   57   58                                             
CONECT   18   31   17   19   59                                             
CONECT   19   21   28   20   18                                             
CONECT   20   19   60   61   62                                             
CONECT   21   19   22   63   64                                             
CONECT   22   23   21   65   66                                             
CONECT   23   24   22   25   67                                             
CONECT   24   23   68                                                       
CONECT   25   28   26   27   23                                             
CONECT   26   25   69   70   71                                             
CONECT   27   25   72   73   74                                             
CONECT   28   29   25   19   75                                             
CONECT   29   28   30   76   77                                             
CONECT   30   29   31   78   79                                             
CONECT   31   30   18   13   32                                             
CONECT   32   31   80   81   82                                             
CONECT   33    7    4   83   15                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
    4.1464    1.3857    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.6425    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    3.7607    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    3.0741    1.9344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3308    3.6399    3.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    3.0569    4.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    2.6583    3.0113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5907    3.9401    2.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    4.5648    3.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5680    3.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8116    2.0935    4.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    1.0272    2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    0.5380    1.0061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0666   -0.7897    1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.6142    0.7015 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3302    1.1506   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    0.8007   -1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -0.2136   -1.4921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2368   -0.7687   -2.8324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8562    0.3668   -3.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -1.4506   -3.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -2.2989   -4.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -3.3576   -4.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9550   -4.3191   -3.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -2.7722   -3.5659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6487   -3.9620   -2.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249   -2.0254   -4.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -1.8818   -2.4046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3236   -1.3220   -1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -0.8034   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688    0.2756   -0.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3080    1.5807   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    2.0347    1.9940 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1546    1.1501    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    0.5512    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    4.2257    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    4.5266    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463    3.4090    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    3.8725    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4405    2.1728    4.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    4.6959    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    3.7264    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    3.8360    4.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    0.7468    3.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    1.3495    4.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.2112    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240    1.8070    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012   -1.2597    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -0.6402    2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   -1.5310    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    2.5206    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    0.2880   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    1.9464   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    1.7284   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.4018   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -1.1046   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    1.3231   -3.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    0.5208   -3.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    0.1791   -4.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -2.0926   -3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -0.6947   -4.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -1.6644   -5.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -2.7899   -5.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585   -3.8946   -5.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -4.7117   -4.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -4.4661   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -4.7093   -3.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095   -3.6392   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -1.2685   -5.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -1.5402   -3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -2.7243   -5.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -2.5916   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -2.1081   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.5452   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -1.6799    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -0.4185    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    2.3904   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    1.9590   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    1.4304   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    1.1329    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0
 33  7  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 18 31  1  0
 25 28  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 33  1  0
 19 21  1  0
 23 24  1  0
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 25 26  1  1
 13 14  1  1
 18 17  1  0
  4  2  1  0
 31 13  1  0
  2  3  1  0
 15 16  1  0
  2  1  2  3
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 25 27  1  0
 15 13  1  0
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 10 11  1  0
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  8  9  1  0
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  6 42  1  0
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 14 51  1  0
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  3 36  1  0
  3 37  1  0
  3 38  1  0
  1 34  1  0
  1 35  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 20 60  1  0
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 32 80  1  0
 32 81  1  0
 32 82  1  0
 11 48  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
M  END

View in JSmol

Synonyms

Value	Source
3a,16b,28-Trihydroxylupa-20(29)-ene	Generator
3Α,16β,28-trihydroxylupa-20(29)-ene	Generator

Chemical Formula

C₃₀H₅₀O₃

Average Mass

458.7270 Da

Monoisotopic Mass

458.37600 Da

IUPAC Name

(1R,2R,4S,5S,8R,9R,10R,13R,14R,17R,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-4,17-diol

Traditional Name

(1R,2R,4S,5S,8R,9R,10R,13R,14R,17R,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-4,17-diol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[C@]2([H])O[H]

InChI Identifier

InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23+,24-,25+,27-,28+,29+,30-/m0/s1

InChI Key

TWKNDDJHVQUEJF-AJZBJTNWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Monteverdia apurimacensis	JEOL database	Vazdekis, N. E. J., et al, J. Nat. Prod. 72, 1045 (2009)

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
18-hydroxysteroid
12-alpha-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	4.64	ALOGPS
logP	4.94	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.2 m³·mol⁻¹	ChemAxon
Polarizability	55.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44178931

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Vazdekis, N. E. J., et al. (2009). Vazdekis, N. E. J., et al, J. Nat. Prod. 72, 1045 (2009). J. Nat. Prod..

Showing NP-Card for 28-hydroxy-3-epicalenduladiol (NP0034461)

MOL for NP0034461 (28-hydroxy-3-epicalenduladiol)

3D MOL for NP0034461 (28-hydroxy-3-epicalenduladiol)

3D SDF for NP0034461 (28-hydroxy-3-epicalenduladiol)

3D-SDF for NP0034461 (28-hydroxy-3-epicalenduladiol)

PDB for NP0034461 (28-hydroxy-3-epicalenduladiol)

3D PDB for NP0034461 (28-hydroxy-3-epicalenduladiol)

SMILES for NP0034461 (28-hydroxy-3-epicalenduladiol)

INCHI for NP0034461 (28-hydroxy-3-epicalenduladiol)

Structure for NP0034461 (28-hydroxy-3-epicalenduladiol)

3D Structure for NP0034461 (28-hydroxy-3-epicalenduladiol)