NP-MRD: Showing NP-Card for alpha-boswellic acid (NP0030648)

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Record Information

Version

2.0

Created at

2021-06-19 21:56:51 UTC

Updated at

2021-06-29 23:58:45 UTC

NP-MRD ID

NP0030648

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alpha-boswellic acid

Provided By

JEOL Database JEOL Logo

Description

Alpha-boswellic acid is also known as a-boswellate. alpha-boswellic acid is found in Boswellia sacra, Boswellia sp. and Cyclocarya paliurus. alpha-boswellic acid was first documented in 2021 (PMID: 34197882). Based on a literature review a small amount of articles have been published on Alpha-boswellic acid (PMID: 34108504) (PMID: 33994607) (PMID: 33949902) (PMID: 33445710).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306192123563D          

 81 85  0  0  0  0            999 V2000
   -0.2000   -2.6331    5.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -3.5000    4.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6623   -4.0974    4.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -4.6370    3.9470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7303   -5.0861    2.4862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1707   -3.9492    1.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7091   -4.0206    1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -4.2022    0.1511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7426   -3.0830   -0.8585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2795   -1.6732   -0.3840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2781   -1.6907   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -1.4102    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842   -0.1908    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    1.0382    0.5933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5383    0.8959   -0.7694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6625    2.1810   -1.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1297    2.6140   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    3.3744   -0.9859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8419    4.3167   -1.8978 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2356    4.4660   -3.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9980    5.4423   -4.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    3.1075   -4.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4954    2.9405   -4.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    3.1597   -5.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    3.7383   -4.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    2.4323   -6.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    1.8922   -3.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4067    0.5837   -3.7055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1506   -0.6124   -2.7904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8372   -0.5161   -1.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3676   -0.7098   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -2.5470    2.0837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4930   -2.6222    2.9318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1543   -2.1501    5.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -3.2377    6.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -1.8429    5.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -4.7583    3.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -4.6848    5.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -3.3082    4.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -5.4966    4.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -4.3104    4.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -5.4408    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -5.9576    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -3.9768    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -3.1932    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -4.9560    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538   -5.1471   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -4.3361    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -3.0988   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -3.3443   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.7255   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -1.9905   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713   -2.4108    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -0.0479    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    1.8660    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    1.2746    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    0.8731   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230    2.0368   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    2.5488   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    3.6601   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    3.9595   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    3.0085   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    3.9577   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    5.2983   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    4.9013   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    6.2897   -3.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    3.6751   -5.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    3.0597   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    1.9531   -5.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    2.5714   -6.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    1.6843   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    0.6362   -3.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    0.3992   -4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -0.6815   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -1.5270   -3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -0.8693   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -1.5680   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    0.1354   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -2.2817    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -1.6179    3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -3.0458    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  6  1  0  0  0  0
 32  6  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 30  1  0  0  0  0
 22 27  1  0  0  0  0
 16 18  1  0  0  0  0
 32 33  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 33  1  0  0  0  0
 16 27  1  0  0  0  0
 22 24  1  6  0  0  0
 16 17  1  6  0  0  0
 15 14  1  0  0  0  0
 30 31  1  6  0  0  0
 30 10  1  0  0  0  0
 32 79  1  1  0  0  0
 12 13  2  0  0  0  0
  6  7  1  6  0  0  0
 13 14  1  0  0  0  0
  2  1  1  1  0  0  0
 12 10  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 18  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 10 11  1  1  0  0  0
 16 15  1  0  0  0  0
 24 26  1  0  0  0  0
 12 32  1  0  0  0  0
 24 25  2  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 65  1  1  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 27 71  1  1  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
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 15 57  1  1  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  4 40  1  0  0  0  0
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 33 80  1  0  0  0  0
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 17 58  1  0  0  0  0
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  7 44  1  0  0  0  0
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  1 35  1  0  0  0  0
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 11 51  1  0  0  0  0
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 26 70  1  0  0  0  0
M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -0.2000   -2.6331    5.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -3.5000    4.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6623   -4.0974    4.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -4.6370    3.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -5.0861    2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -3.9492    1.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7091   -4.0206    1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -4.2022    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426   -3.0830   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795   -1.6732   -0.3840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2781   -1.6907   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -1.4102    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842   -0.1908    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    1.0382    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    0.8959   -0.7694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6625    2.1810   -1.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1297    2.6140   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    3.3744   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419    4.3167   -1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    4.4660   -3.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9980    5.4423   -4.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    3.1075   -4.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4954    2.9405   -4.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    3.1597   -5.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    3.7383   -4.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    2.4323   -6.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    1.8922   -3.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4067    0.5837   -3.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -0.6124   -2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -0.5161   -1.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3676   -0.7098   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -2.5470    2.0837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4930   -2.6222    2.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -2.1501    5.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -3.2377    6.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -1.8429    5.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -4.7583    3.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -4.6848    5.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -3.3082    4.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -5.4966    4.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -4.3104    4.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -5.4408    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -5.9576    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0991   -3.1932    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -4.9560    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538   -5.1471   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -4.3361    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -3.0988   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3088    1.2746    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    0.8731   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230    2.0368   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    2.5488   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    3.6601   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    3.9595   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    3.0085   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    3.9577   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    5.2983   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    4.9013   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    6.2897   -3.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    3.6751   -5.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    3.0597   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    1.9531   -5.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    2.5714   -6.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    1.6843   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    0.6362   -3.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    0.3992   -4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -0.6815   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -1.5270   -3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -0.8693   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -1.5680   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    0.1354   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -2.2817    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -1.6179    3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -3.0458    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
 32  6  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 15 30  1  0
 22 27  1  0
 16 18  1  0
 32 33  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 33  1  0
 16 27  1  0
 22 24  1  6
 16 17  1  6
 15 14  1  0
 30 31  1  6
 30 10  1  0
 32 79  1  1
 12 13  2  0
  6  7  1  6
 13 14  1  0
  2  1  1  1
 12 10  1  0
  2  3  1  0
 19 20  1  0
 20 21  1  0
 19 18  1  0
 22 23  1  0
 20 22  1  0
 10 11  1  1
 16 15  1  0
 24 26  1  0
 12 32  1  0
 24 25  2  0
 19 63  1  0
 19 64  1  0
 20 65  1  1
 18 61  1  0
 18 62  1  0
 27 71  1  1
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 15 57  1  1
 13 54  1  0
 14 55  1  0
 14 56  1  0
  9 49  1  0
  9 50  1  0
  8 47  1  0
  8 48  1  0
  5 42  1  0
  5 43  1  0
  4 40  1  0
  4 41  1  0
 33 80  1  0
 33 81  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 26 70  1  0
M  END

  Mrv1652306192123563D          

 81 85  0  0  0  0            999 V2000
   -0.2000   -2.6331    5.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -3.5000    4.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6623   -4.0974    4.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -4.6370    3.9470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7303   -5.0861    2.4862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1707   -3.9492    1.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7091   -4.0206    1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -4.2022    0.1511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7426   -3.0830   -0.8585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2795   -1.6732   -0.3840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2781   -1.6907   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -1.4102    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842   -0.1908    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    1.0382    0.5933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5383    0.8959   -0.7694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6625    2.1810   -1.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1297    2.6140   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    3.3744   -0.9859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8419    4.3167   -1.8978 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2356    4.4660   -3.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9980    5.4423   -4.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    3.1075   -4.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4954    2.9405   -4.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    3.1597   -5.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    3.7383   -4.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    2.4323   -6.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    1.8922   -3.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4067    0.5837   -3.7055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1506   -0.6124   -2.7904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8372   -0.5161   -1.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3676   -0.7098   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -2.5470    2.0837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4930   -2.6222    2.9318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1543   -2.1501    5.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -3.2377    6.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -1.8429    5.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -4.7583    3.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -4.6848    5.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -3.3082    4.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -5.4966    4.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -4.3104    4.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -5.4408    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -5.9576    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -3.9768    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -3.1932    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -4.9560    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538   -5.1471   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -4.3361    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -3.0988   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -3.3443   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.7255   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -1.9905   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713   -2.4108    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -0.0479    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    1.8660    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    1.2746    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    0.8731   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230    2.0368   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    2.5488   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    3.6601   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    3.9595   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    3.0085   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    3.9577   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    5.2983   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    4.9013   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    6.2897   -3.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    3.6751   -5.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    3.0597   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    1.9531   -5.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    2.5714   -6.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    1.6843   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    0.6362   -3.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    0.3992   -4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -0.6815   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -1.5270   -3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -0.8693   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -1.5680   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    0.1354   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -2.2817    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -1.6179    3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -3.0458    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  6  1  0  0  0  0
 32  6  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 30  1  0  0  0  0
 22 27  1  0  0  0  0
 16 18  1  0  0  0  0
 32 33  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 33  1  0  0  0  0
 16 27  1  0  0  0  0
 22 24  1  6  0  0  0
 16 17  1  6  0  0  0
 15 14  1  0  0  0  0
 30 31  1  6  0  0  0
 30 10  1  0  0  0  0
 32 79  1  1  0  0  0
 12 13  2  0  0  0  0
  6  7  1  6  0  0  0
 13 14  1  0  0  0  0
  2  1  1  1  0  0  0
 12 10  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 18  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 10 11  1  1  0  0  0
 16 15  1  0  0  0  0
 24 26  1  0  0  0  0
 12 32  1  0  0  0  0
 24 25  2  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 65  1  1  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 27 71  1  1  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 15 57  1  1  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
 21 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 26 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030648

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,26+,27+,28+,29+,30+/m0/s1

> <INCHI_KEY>
BZXULBWGROURAF-IKNLXHIFSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.89376327462304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

> <ALOGPS_LOGP>
7.42

> <JCHEM_LOGP>
6.594833433333333

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.717109543590162

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.567600246675289

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0375461177237444

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.62449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -0.2000   -2.6331    5.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -3.5000    4.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6623   -4.0974    4.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -4.6370    3.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -5.0861    2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -3.9492    1.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7091   -4.0206    1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -4.2022    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426   -3.0830   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795   -1.6732   -0.3840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2781   -1.6907   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -1.4102    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842   -0.1908    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    1.0382    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    0.8959   -0.7694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6625    2.1810   -1.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1297    2.6140   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    3.3744   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419    4.3167   -1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    4.4660   -3.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9980    5.4423   -4.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    3.1075   -4.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4954    2.9405   -4.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    3.1597   -5.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    3.7383   -4.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    2.4323   -6.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    1.8922   -3.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4067    0.5837   -3.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -0.6124   -2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -0.5161   -1.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3676   -0.7098   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -2.5470    2.0837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4930   -2.6222    2.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -2.1501    5.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -3.2377    6.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -1.8429    5.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -4.7583    3.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -4.6848    5.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -3.3082    4.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -5.4966    4.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -4.3104    4.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -5.4408    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -5.9576    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -3.9768    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -3.1932    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -4.9560    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538   -5.1471   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -4.3361    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -3.0988   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -3.3443   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.7255   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -1.9905   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713   -2.4108    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -0.0479    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    1.8660    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    1.2746    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    0.8731   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230    2.0368   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    2.5488   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    3.6601   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    3.9595   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    3.0085   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    3.9577   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    5.2983   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    4.9013   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    6.2897   -3.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    3.6751   -5.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    3.0597   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    1.9531   -5.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    2.5714   -6.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    1.6843   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    0.6362   -3.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    0.3992   -4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -0.6815   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -1.5270   -3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -0.8693   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -1.5680   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    0.1354   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -2.2817    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -1.6179    3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -3.0458    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
 32  6  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 15 30  1  0
 22 27  1  0
 16 18  1  0
 32 33  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 33  1  0
 16 27  1  0
 22 24  1  6
 16 17  1  6
 15 14  1  0
 30 31  1  6
 30 10  1  0
 32 79  1  1
 12 13  2  0
  6  7  1  6
 13 14  1  0
  2  1  1  1
 12 10  1  0
  2  3  1  0
 19 20  1  0
 20 21  1  0
 19 18  1  0
 22 23  1  0
 20 22  1  0
 10 11  1  1
 16 15  1  0
 24 26  1  0
 12 32  1  0
 24 25  2  0
 19 63  1  0
 19 64  1  0
 20 65  1  1
 18 61  1  0
 18 62  1  0
 27 71  1  1
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 15 57  1  1
 13 54  1  0
 14 55  1  0
 14 56  1  0
  9 49  1  0
  9 50  1  0
  8 47  1  0
  8 48  1  0
  5 42  1  0
  5 43  1  0
  4 40  1  0
  4 41  1  0
 33 80  1  0
 33 81  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 26 70  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.200  -2.633   5.371  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.299  -3.500   4.199  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.662  -4.097   4.600  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.724  -4.637   3.947  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.730  -5.086   2.486  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.171  -3.949   1.515  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.709  -4.021   1.348  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.490  -4.202   0.151  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.743  -3.083  -0.859  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.280  -1.673  -0.384  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.278  -1.691  -0.346  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.762  -1.410   1.056  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.184  -0.191   1.448  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.248   1.038   0.593  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.538   0.896  -0.769  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.663   2.181  -1.708  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.130   2.614  -1.950  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.055   3.374  -0.986  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.842   4.317  -1.898  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.236   4.466  -3.289  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.998   5.442  -4.007  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.194   3.107  -4.056  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.495   2.941  -4.889  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.000   3.160  -5.016  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.061   3.738  -4.839  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.841   2.432  -6.140  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.085   1.892  -3.054  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.407   0.584  -3.705  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.151  -0.612  -2.790  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.837  -0.516  -1.402  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.368  -0.710  -1.621  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.793  -2.547   2.084  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.493  -2.622   2.932  0.00  0.00           C+0
HETATM   34  H   UNK     0      -1.154  -2.150   5.135  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.347  -3.238   6.273  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.519  -1.843   5.615  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.054  -4.758   3.819  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.583  -4.685   5.521  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.403  -3.308   4.771  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.506  -5.497   4.593  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.736  -4.310   4.217  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.277  -5.441   2.233  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.388  -5.958   2.374  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.215  -3.977   2.319  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.099  -3.193   0.747  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.011  -4.956   0.863  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.854  -5.147  -0.274  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.590  -4.336   0.281  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.810  -3.099  -1.087  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.236  -3.344  -1.796  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.709  -0.726  -0.067  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.707  -1.990  -1.307  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.671  -2.411   0.374  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.530  -0.048   2.471  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.803   1.866   1.156  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.309   1.275   0.472  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.533   0.873  -0.532  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.623   2.037  -2.732  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.743   2.549  -1.050  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.202   3.660  -2.257  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.682   3.959  -0.419  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.765   3.009  -0.234  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.876   3.958  -1.991  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.932   5.298  -1.415  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.762   4.901  -3.183  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.906   6.290  -3.537  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.553   3.675  -5.700  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.386   3.060  -4.261  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.562   1.953  -5.357  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.679   2.571  -6.629  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.125   1.684  -2.752  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.466   0.636  -3.973  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.136   0.399  -4.639  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.935  -0.682  -2.681  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.463  -1.527  -3.309  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.910  -0.869  -0.684  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.575  -1.568  -2.269  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.838   0.135  -2.115  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.593  -2.282   2.793  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.829  -1.618   3.221  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.302  -3.046   2.327  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4   33    1    3                                             
CONECT    3    2   37   38   39                                             
CONECT    4    5    2   40   41                                             
CONECT    5    6    4   42   43                                             
CONECT    6    8   32    5    7                                             
CONECT    7    6   44   45   46                                             
CONECT    8    9    6   47   48                                             
CONECT    9   10    8   49   50                                             
CONECT   10    9   30   12   11                                             
CONECT   11   10   51   52   53                                             
CONECT   12   13   10   32                                                  
CONECT   13   12   14   54                                                  
CONECT   14   15   13   55   56                                             
CONECT   15   30   14   16   57                                             
CONECT   16   18   27   17   15                                             
CONECT   17   16   58   59   60                                             
CONECT   18   16   19   61   62                                             
CONECT   19   20   18   63   64                                             
CONECT   20   19   21   22   65                                             
CONECT   21   20   66                                                       
CONECT   22   27   24   23   20                                             
CONECT   23   22   67   68   69                                             
CONECT   24   22   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   70                                                       
CONECT   27   28   22   16   71                                             
CONECT   28   27   29   72   73                                             
CONECT   29   28   30   74   75                                             
CONECT   30   29   15   31   10                                             
CONECT   31   30   76   77   78                                             
CONECT   32    6   33   79   12                                             
CONECT   33   32    2   80   81                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
   -0.2000   -2.6331    5.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -3.5000    4.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6623   -4.0974    4.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2781   -1.6907   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1297    2.6140   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    3.3744   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419    4.3167   -1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    4.4660   -3.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9980    5.4423   -4.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    3.1075   -4.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4954    2.9405   -4.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    3.1597   -5.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1506   -0.6124   -2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -0.5161   -1.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3676   -0.7098   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4930   -2.6222    2.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7433    2.5488   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5528    3.6751   -5.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    3.0597   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 70  1  0
M  END

View in JSmol

Synonyms

Value	Source
a-Boswellate	Generator
a-Boswellic acid	Generator
alpha-Boswellate	Generator
Α-boswellate	Generator
Α-boswellic acid	Generator

Chemical Formula

C₃₀H₄₈O₃

Average Mass

456.7110 Da

Monoisotopic Mass

456.36035 Da

IUPAC Name

(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

Traditional Name

(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,26+,27+,28+,29+,30+/m0/s1

InChI Key

BZXULBWGROURAF-IKNLXHIFSA-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
Boswellia sacra	LOTUS Database	35616633
Boswellia serrata	KNApSAcK Database	22123792
Boswellia sp.	JEOL database	Culioli, G., et al., Phytochemistry 62, 537 (2003)
Cyclocarya paliurus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.42	ALOGPS
logP	6.59	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.62 m³·mol⁻¹	ChemAxon
Polarizability	54.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00049969

Chemspider ID

552872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang J, Zhao J, Sun Y, Liang Y, Zhao J, Zou H, Zhang T, Ren L: GR-mediated anti-inflammation of alpha-boswellic acid: Insights from in vitro and in silico studies. Food Chem Toxicol. 2021 Sep;155:112379. doi: 10.1016/j.fct.2021.112379. Epub 2021 Jun 29. [PubMed:34197882 ]
Bhaskar BV, Rammohan A, Babu TM, Zheng GY, Chen W, Rajendra W, Zyryanov GV, Gu W: Molecular insight into isoform specific inhibition of PI3K-alpha and PKC-eta with dietary agents through an ensemble pharmacophore and docking studies. Sci Rep. 2021 Jun 9;11(1):12150. doi: 10.1038/s41598-021-90287-3. [PubMed:34108504 ]
Kadhim MM, Washeel Salman A, Mrebee Zarzoor A, Kadhum WR: Inhibition of SARS-CoV-2 reproduction using Boswellia carterii: A theoretical study. J Mol Liq. 2021 Sep 1;337:116440. doi: 10.1016/j.molliq.2021.116440. Epub 2021 May 8. [PubMed:33994607 ]
Alyahya AAI, Asad M, Asdaq SMB, Mohzari Y, Alrashed A, Alajami HN, Aljohani AO, Al Mushtawi AA, Alajmi A, Alajmi HN: Haematotoxic effects of methanolic extract of Boswellia sacra oleo gum resin (frankinccense) in rats. Sci Prog. 2021 Apr-Jun;104(2):368504211015102. doi: 10.1177/00368504211015102. [PubMed:33949902 ]
Schmiech M, Ulrich J, Lang SJ, Buchele B, Paetz C, St-Gelais A, Syrovets T, Simmet T: 11-Keto-alpha-Boswellic Acid, a Novel Triterpenoid from Boswellia spp. with Chemotaxonomic Potential and Antitumor Activity against Triple-Negative Breast Cancer Cells. Molecules. 2021 Jan 12;26(2). pii: molecules26020366. doi: 10.3390/molecules26020366. [PubMed:33445710 ]
Culioli, G., et al. (2003). Culioli, G., et al., Phytochemistry 62, 537 (2003). Phytochem..

Showing NP-Card for alpha-boswellic acid (NP0030648)

MOL for NP0030648 (alpha-boswellic acid )

3D MOL for NP0030648 (alpha-boswellic acid )

3D SDF for NP0030648 (alpha-boswellic acid )

3D-SDF for NP0030648 (alpha-boswellic acid )

PDB for NP0030648 (alpha-boswellic acid )

3D PDB for NP0030648 (alpha-boswellic acid )

SMILES for NP0030648 (alpha-boswellic acid )

INCHI for NP0030648 (alpha-boswellic acid )

Structure for NP0030648 (alpha-boswellic acid )

3D Structure for NP0030648 (alpha-boswellic acid )