NP-MRD: Showing NP-Card for methyl (1s,2r,4as,6ar,6br,8ar,9r,10r,11r,12as,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylate (NP0258819)

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Record Information

Version

2.0

Created at

2022-09-08 00:27:51 UTC

Updated at

2022-09-08 00:27:51 UTC

NP-MRD ID

NP0258819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,2r,4as,6ar,6br,8ar,9r,10r,11r,12as,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylate

Description

Methyl (1S,2R,4aS,6aR,6bR,8aR,9R,10R,11R,12aS,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl (1s,2r,4as,6ar,6br,8ar,9r,10r,11r,12as,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylate is found in Dryobalanops aromatica. Based on a literature review very few articles have been published on methyl (1S,2R,4aS,6aR,6bR,8aR,9R,10R,11R,12aS,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082202272D          

 37 41  0  0  1  0            999 V2000
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 37  1  0  0  0  0
M  END

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
   -5.9993    0.3840   -3.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8006    0.2184   -2.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497   -0.8579   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3962   -1.7601   -1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719   -0.9405   -0.7608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2639   -2.1896    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -1.9870    1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -0.9070    1.9608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0081   -0.7371    3.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652    0.3785    1.2360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3680    0.8540    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    0.3297    0.0449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6366    0.5522    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    0.7533    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    0.9590    1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    1.5107    2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    0.4566    0.5978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6601    0.5646    0.7209 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1960    1.9531    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -0.2053    1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.3324    2.0489 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8341   -1.2670    3.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256   -0.7160    0.8085 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5512    0.0030    0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176   -0.5475   -0.4700 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4277    0.4132   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -1.8776   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -2.8701   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -0.1716   -0.4810 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8619    0.6585   -1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    0.9289   -1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    1.0792   -0.6470 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3404    2.5719   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    0.5049   -0.8831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2865    1.3099   -2.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -0.9713   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -1.1474   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997   -0.4510   -3.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785    1.2994   -3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8098    0.5505   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297   -2.8951   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -2.7999   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -1.8832    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -2.9363    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840   -1.3399    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314   -1.4970    3.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -0.8489    3.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    0.2820    3.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325    1.2228    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8487    1.3927    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401    0.0241    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    1.1668   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3082    1.8473    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -1.1771    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6802   -1.7828    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063    0.6431    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476    1.4521   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    0.1141   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8092   -2.1315   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7123   -2.5359    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -1.1062   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    1.6054   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    0.0626   -2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    1.9197   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7317    2.7785   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9068    0.8175   -3.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3426    1.3926   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -1.5943   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356   -1.3223   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -2.2134   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -0.5521   -2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 15 17  1  0
 17 18  1  0
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 23 25  1  0
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 12  5  1  0
 34 13  1  0
 37  5  1  0
 32 17  1  0
 29 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
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 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
M  END


  Mrv1652309082202272D          

 37 41  0  0  1  0            999 V2000
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258819

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6/c1-17-8-11-31(26(36)37-7)13-12-29(5)19(23(31)18(17)2)14-20(33)24-27(3)15-21(34)25(35)28(4,16-32)22(27)9-10-30(24,29)6/h14,17-18,21-25,32,34-35H,8-13,15-16H2,1-7H3/t17-,18+,21-,22-,23+,24-,25+,27+,28+,29+,30-,31+/m1/s1

> <INCHI_KEY>
NHXPEHGCODITSU-VOHOLNRBSA-N

> <FORMULA>
C31H48O6

> <MOLECULAR_WEIGHT>
516.719

> <EXACT_MASS>
516.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
58.73033253715829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2R,4aS,6aR,6bR,8aR,9R,10R,11R,12aS,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <JCHEM_LOGP>
3.8085193050000017

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.826584036432202

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.55356166346116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7874903185106836

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
142.24730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,4aS,6aR,6bR,8aR,9R,10R,11R,12aS,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.206  -5.803   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874  -5.803   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.494  -5.803   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12   37                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   32                                                  
CONECT   18   17   19   20   29                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   29                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   25   18   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   17   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   13   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36    5                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,2R,4as,6ar,6BR,8ar,9R,10R,11R,12as,12BR,14BS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₃₁H₄₈O₆

Average Mass

516.7190 Da

Monoisotopic Mass

516.34509 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)CC2

InChI Identifier

InChI=1S/C31H48O6/c1-17-8-11-31(26(36)37-7)13-12-29(5)19(23(31)18(17)2)14-20(33)24-27(3)15-21(34)25(35)28(4,16-32)22(27)9-10-30(24,29)6/h14,17-18,21-25,32,34-35H,8-13,15-16H2,1-7H3/t17-,18+,21-,22-,23+,24-,25+,27+,28+,29+,30-,31+/m1/s1

InChI Key

NHXPEHGCODITSU-VOHOLNRBSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Dryobalanops aromatica	LOTUS Database	35616633

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
12-hydroxysteroid
Hydroxysteroid
12-beta-hydroxysteroid
Steroid
Cyclohexenone
Cyclic alcohol
Methyl ester
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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

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

162986583

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1s,2r,4as,6ar,6br,8ar,9r,10r,11r,12as,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylate (NP0258819)

MOL for NP0258819 (methyl (1s,2r,4as,6ar,6br,8ar,9r,10r,11r,12as,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylate)

3D MOL for NP0258819 (methyl (1s,2r,4as,6ar,6br,8ar,9r,10r,11r,12as,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylate)

3D SDF for NP0258819 (methyl (1s,2r,4as,6ar,6br,8ar,9r,10r,11r,12as,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylate)

3D-SDF for NP0258819 (methyl (1s,2r,4as,6ar,6br,8ar,9r,10r,11r,12as,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylate)

PDB for NP0258819 (methyl (1s,2r,4as,6ar,6br,8ar,9r,10r,11r,12as,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylate)

3D PDB for NP0258819 (methyl (1s,2r,4as,6ar,6br,8ar,9r,10r,11r,12as,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylate)

SMILES for NP0258819 (methyl (1s,2r,4as,6ar,6br,8ar,9r,10r,11r,12as,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylate)

INCHI for NP0258819 (methyl (1s,2r,4as,6ar,6br,8ar,9r,10r,11r,12as,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylate)

Structure for NP0258819 (methyl (1s,2r,4as,6ar,6br,8ar,9r,10r,11r,12as,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylate)

3D Structure for NP0258819 (methyl (1s,2r,4as,6ar,6br,8ar,9r,10r,11r,12as,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylate)