NP-MRD: Showing NP-Card for 3alpha-acetyl-beta-boswellic acid (NP0030252)

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Record Information

Version

2.0

Created at

2021-06-19 21:39:15 UTC

Updated at

2021-06-29 23:58:06 UTC

NP-MRD ID

NP0030252

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha-acetyl-beta-boswellic acid

Provided By

JEOL Database JEOL Logo

Description

3-O-acetyl-beta-boswellic acid, also known as 3-O-acetyl-β-boswellate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3alpha-acetyl-beta-boswellic acid is found in Boswellia carteri , Boswellia sacra and Boswellia serrata. 3alpha-acetyl-beta-boswellic acid was first documented in 2016 (PMID: 27493682). Based on a literature review a small amount of articles have been published on 3-o-acetyl-beta-boswellic acid (PMID: 31890341) (PMID: 31774676) (PMID: 29109091) (PMID: 28403501).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123393D          

 86 90  0  0  0  0            999 V2000
   -0.6939    4.6537   -5.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    3.6676   -5.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    3.3432   -6.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    3.1966   -4.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    2.2215   -4.6830 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3716    0.8368   -4.8274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6325    0.3946   -3.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4967    0.4398   -2.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5461   -0.6924   -2.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    1.8643   -2.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8806    2.0413   -0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8814    1.9743    0.3407 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0458   -0.4427    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3611   -0.9194    5.0364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3710   -0.6663    3.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
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   -3.5494   -0.0875    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -1.4853    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -1.5838    3.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549   -0.1466    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6170    1.2906    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980    0.0057    4.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153    0.9073    5.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -0.4594    5.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -0.6585    5.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -1.9924    5.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575   -2.7381    4.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -1.6815    3.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -1.5854    4.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972    0.8889    4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    1.5152    3.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876    2.0921    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    0.4547    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    2.1955    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    1.8397    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    2.9351    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    3.9415   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    4.2077   -4.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    4.4522   -2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074    0.7962   -4.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 15 13  1  0
 32 10  1  0
  8  7  1  0
 19 20  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 22 20  1  0
  8 10  1  0
 32 34  1  6
  8  9  1  6
 15 16  1  0
 13 14  1  1
 13 30  1  0
 26 27  1  6
 18 17  2  0
 30 31  1  6
 17 16  1  0
 22 23  1  0
 18 30  1  0
  5  4  1  0
  6  5  1  0
 32 33  1  0
  6  7  1  0
 20 21  1  0
  5 32  1  0
 34 36  1  0
  8 15  1  0
 34 35  2  0
 18 19  1  0
  4  2  1  0
 30 29  1  0
  2  1  1  0
 29 28  1  0
  2  3  2  0
 28 26  1  0
 10 48  1  1
 19 26  1  0
 15 56  1  6
 19 60  1  6
  6 41  1  0
  6 42  1  0
  5 40  1  6
  7 43  1  0
  7 44  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 17 59  1  0
 16 57  1  0
 16 58  1  0
 29 78  1  0
 29 79  1  0
 28 76  1  0
 28 77  1  0
 25 71  1  0
 25 72  1  0
 24 69  1  0
 24 70  1  0
 22 65  1  1
 20 61  1  6
  9 45  1  0
  9 46  1  0
  9 47  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 23 66  1  0
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 23 68  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 36 86  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306192123393D          

 86 90  0  0  0  0            999 V2000
   -0.6939    4.6537   -5.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    3.6676   -5.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    3.3432   -6.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    3.1966   -4.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    2.2215   -4.6830 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3716    0.8368   -4.8274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6325    0.3946   -3.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4967    0.4398   -2.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5461   -0.6924   -2.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    1.8643   -2.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8806    2.0413   -0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8814    1.9743    0.3407 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0683    0.6521    0.4165 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0458   -0.4427    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    0.2613   -1.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1930   -1.1058   -0.9494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0456   -1.3011    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -0.4786    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.8363    2.4905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4622   -0.1197    2.3929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1554   -0.4151    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.5023    3.5881 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3611   -0.9194    5.0364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3710   -0.6663    3.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2463   -1.7218    4.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    0.7582    3.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2618    1.0485    2.8907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2192    0.7886    1.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1259    1.9950    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    2.3326   -3.4371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3756    3.8158   -3.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    1.5762   -3.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804    1.3245   -2.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    1.2244   -4.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    5.4959   -4.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    4.1645   -4.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    5.0316   -6.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    2.4568   -5.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    0.0964   -5.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    0.8485   -5.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -0.6197   -3.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    1.0368   -3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.6177   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -1.6839   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427   -0.7005   -3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    2.5663   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.0217   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.3029   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    2.8359    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    2.1461    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.6916    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424   -1.3795    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -0.1119    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    0.9906   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5494   -0.0875    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -1.4853    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -1.5838    3.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549   -0.1466    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6170    1.2906    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980    0.0057    4.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153    0.9073    5.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -0.4594    5.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -0.6585    5.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -1.9924    5.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5038   -1.6815    3.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -1.5854    4.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972    0.8889    4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    1.5152    3.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876    2.0921    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    0.4547    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    2.1955    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    1.8397    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    2.9351    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    3.9415   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    4.2077   -4.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    4.4522   -2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074    0.7962   -4.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 13  1  0  0  0  0
 32 10  1  0  0  0  0
  8  7  1  0  0  0  0
 19 20  1  0  0  0  0
 26 25  1  0  0  0  0
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 22 20  1  0  0  0  0
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 32 34  1  6  0  0  0
  8  9  1  6  0  0  0
 15 16  1  0  0  0  0
 13 14  1  1  0  0  0
 13 30  1  0  0  0  0
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 17 16  1  0  0  0  0
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 18 30  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
 32 33  1  0  0  0  0
  6  7  1  0  0  0  0
 20 21  1  0  0  0  0
  5 32  1  0  0  0  0
 34 36  1  0  0  0  0
  8 15  1  0  0  0  0
 34 35  2  0  0  0  0
 18 19  1  0  0  0  0
  4  2  1  0  0  0  0
 30 29  1  0  0  0  0
  2  1  1  0  0  0  0
 29 28  1  0  0  0  0
  2  3  2  0  0  0  0
 28 26  1  0  0  0  0
 10 48  1  1  0  0  0
 19 26  1  0  0  0  0
 15 56  1  6  0  0  0
 19 60  1  6  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 40  1  6  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 17 59  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 22 65  1  1  0  0  0
 20 61  1  6  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 27 73  1  0  0  0  0
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 27 75  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 36 86  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030252

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[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])(C([H])([H])[H])[C@]([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/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1

> <INCHI_KEY>
YJBVHJIKNLBFDX-MQURJEHKSA-N

> <FORMULA>
C32H50O4

> <MOLECULAR_WEIGHT>
498.748

> <EXACT_MASS>
498.37091009

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.83943571332706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-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>
7.17

> <JCHEM_LOGP>
7.022930819999999

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.467296716902504

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0049333117820245

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
142.84950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
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   -0.8377   -1.2222   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -1.9324   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -2.1960    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -1.9110    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    0.9623    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034    0.1226    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -0.0875    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -1.4853    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -1.5838    3.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549   -0.1466    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6170    1.2906    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980    0.0057    4.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153    0.9073    5.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -0.4594    5.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -0.6585    5.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -1.9924    5.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575   -2.7381    4.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -1.6815    3.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -1.5854    4.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972    0.8889    4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    1.5152    3.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876    2.0921    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    0.4547    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    2.1955    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5760    2.9351    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    3.9415   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4074    0.7962   -4.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
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 15 13  1  0
 32 10  1  0
  8  7  1  0
 19 20  1  0
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  8  9  1  6
 15 16  1  0
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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      -0.694   4.654  -5.365  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.385   3.668  -5.692  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.704   3.343  -6.826  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.943   3.197  -4.543  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.012   2.221  -4.683  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.372   0.837  -4.827  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.633   0.395  -3.562  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.497   0.440  -2.262  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.546  -0.692  -2.382  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.151   1.864  -2.163  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.881   2.041  -0.817  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.881   1.974   0.341  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.068   0.652   0.417  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.046  -0.443   0.948  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.522   0.261  -1.012  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.193  -1.106  -0.949  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.046  -1.301   0.270  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.106  -0.479   1.338  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.067  -0.836   2.490  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.462  -0.120   2.393  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.155  -0.415   1.052  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.376  -0.502   3.588  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.736   0.206   3.561  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.678  -0.173   4.911  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.361  -0.919   5.036  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.371  -0.666   3.874  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.246  -1.722   4.045  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.778   0.758   3.979  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.262   1.048   2.891  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.219   0.789   1.429  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.126   1.995   1.037  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.945   2.333  -3.437  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.376   3.816  -3.295  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.257   1.576  -3.630  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.080   1.325  -2.763  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.526   1.224  -4.899  0.00  0.00           O+0
HETATM   37  H   UNK     0      -0.271   5.496  -4.812  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.478   4.165  -4.781  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.133   5.032  -6.292  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.579   2.457  -5.593  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.127   0.096  -5.108  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.645   0.849  -5.649  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.250  -0.620  -3.728  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.250   1.037  -3.441  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.349  -0.618  -1.651  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.096  -1.684  -2.289  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.043  -0.701  -3.354  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.302   2.566  -2.107  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.365   3.022  -0.766  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.673   1.303  -0.675  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.223   2.836   0.215  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.418   2.146   1.282  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.829  -0.692   0.238  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.542  -1.379   1.198  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.582  -0.112   1.843  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.272   0.991  -1.219  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.838  -1.222  -1.828  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.523  -1.932  -0.968  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.666  -2.196   0.248  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.295  -1.911   2.405  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.322   0.962   2.445  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.103   0.123   0.961  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.549  -0.088   0.203  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.358  -1.485   0.940  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.566  -1.584   3.555  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.355  -0.147   2.731  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.617   1.291   3.468  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.298   0.006   4.479  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.515   0.907   5.001  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.322  -0.459   5.752  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.892  -0.659   5.994  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.590  -1.992   5.095  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.658  -2.738   4.035  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.504  -1.682   3.253  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.275  -1.585   4.999  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.297   0.889   4.958  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.567   1.515   3.935  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.588   2.092   2.992  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.143   0.455   3.138  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.891   2.196   1.788  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.652   1.840   0.090  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.576   2.935   0.967  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.194   3.942  -2.577  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.743   4.208  -4.251  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.546   4.452  -2.969  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.407   0.796  -4.847  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   32   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    8    6   43   44                                             
CONECT    8    7   10    9   15                                             
CONECT    9    8   45   46   47                                             
CONECT   10   11   32    8   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   12   15   14   30                                             
CONECT   14   13   53   54   55                                             
CONECT   15   13   16    8   56                                             
CONECT   16   15   17   57   58                                             
CONECT   17   18   16   59                                                  
CONECT   18   17   30   19                                                  
CONECT   19   20   18   26   60                                             
CONECT   20   19   22   21   61                                             
CONECT   21   20   62   63   64                                             
CONECT   22   24   20   23   65                                             
CONECT   23   22   66   67   68                                             
CONECT   24   25   22   69   70                                             
CONECT   25   26   24   71   72                                             
CONECT   26   25   27   28   19                                             
CONECT   27   26   73   74   75                                             
CONECT   28   29   26   76   77                                             
CONECT   29   30   28   78   79                                             
CONECT   30   13   31   18   29                                             
CONECT   31   30   80   81   82                                             
CONECT   32   10   34   33    5                                             
CONECT   33   32   83   84   85                                             
CONECT   34   32   36   35                                                  
CONECT   35   34                                                            
CONECT   36   34   86                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   36                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

RDKit          3D

86 90  0  0  0  0  0  0  0  0999 V2000
   -0.6939    4.6537   -5.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    3.6676   -5.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    3.3432   -6.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    3.1966   -4.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    2.2215   -4.6830 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3716    0.8368   -4.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    0.3946   -3.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    0.4398   -2.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5461   -0.6924   -2.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    1.8643   -2.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8806    2.0413   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    1.9743    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    0.6521    0.4165 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0458   -0.4427    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    0.2613   -1.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1930   -1.1058   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   -1.3011    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -0.4786    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.8363    2.4905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4622   -0.1197    2.3929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1554   -0.4151    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.5023    3.5881 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6784   -0.1732    4.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -0.9194    5.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -0.6663    3.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2463   -1.7218    4.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    0.7582    3.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9449    2.3326   -3.4371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3756    3.8158   -3.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4176    2.1461    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.6916    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424   -1.3795    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -0.1119    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    0.9906   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -1.2222   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -1.9324   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -2.1960    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -1.9110    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    0.9623    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034    0.1226    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -0.0875    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -1.4853    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -1.5838    3.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549   -0.1466    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6170    1.2906    3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980    0.0057    4.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153    0.9073    5.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -0.4594    5.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -0.6585    5.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -1.9924    5.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575   -2.7381    4.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -1.6815    3.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -1.5854    4.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5876    2.0921    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    0.4547    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    2.1955    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    1.8397    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    2.9351    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    3.9415   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    4.2077   -4.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    4.4522   -2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074    0.7962   -4.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 15 13  1  0
 32 10  1  0
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 19 20  1  0
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 25 24  1  0
 24 22  1  0
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 32 34  1  6
  8  9  1  6
 15 16  1  0
 13 14  1  1
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 18 17  2  0
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 22 23  1  0
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  5  4  1  0
  6  5  1  0
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  4  2  1  0
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  2  1  1  0
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  2  3  2  0
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 24 70  1  0
 22 65  1  1
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  9 45  1  0
  9 46  1  0
  9 47  1  0
 14 53  1  0
 14 54  1  0
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 27 73  1  0
 27 74  1  0
 27 75  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 36 86  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Value	Source
3-O-Acetyl-b-boswellate	Generator
3-O-Acetyl-b-boswellic acid	Generator
3-O-Acetyl-beta-boswellate	Generator
3-O-Acetyl-β-boswellate	Generator
3-O-Acetyl-β-boswellic acid	Generator
Acetyl-beta-boswellic acid	MeSH

Chemical Formula

C₃₂H₅₀O₄

Average Mass

498.7480 Da

Monoisotopic Mass

498.37091 Da

IUPAC Name

(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-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,11R,12S,12aR,14aR,14bR)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[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])(C([H])([H])[H])[C@]([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/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1

InChI Key

YJBVHJIKNLBFDX-MQURJEHKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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 carteri	Plant	KNApSAcK
Boswellia sacra	LOTUS Database	35616633
Boswellia serrata	JEOL database	Belsner, K., et al, Magn. Reson. Chem. 41, 115 (2003)

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
Hydroxysteroid
15-hydroxysteroid
Steroid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	7.17	ALOGPS
logP	7.02	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	142.85 m³·mol⁻¹	ChemAxon
Polarizability	58.84 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

Not Available

Chemspider ID

9561371

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

Katragunta K, Siva B, Kondepudi N, Vadaparthi PRR, Rama Rao N, Tiwari AK, Suresh Babu K: Estimation of boswellic acids in herbal formulations containing Boswellia serrata extract and comprehensive characterization of secondary metabolites using UPLC-Q-Tof-MS(e). J Pharm Anal. 2019 Dec;9(6):414-422. doi: 10.1016/j.jpha.2019.09.007. Epub 2019 Oct 1. [PubMed:31890341 ]
Vo NNQ, Nomura Y, Muranaka T, Fukushima EO: Structure-Activity Relationships of Pentacyclic Triterpenoids as Inhibitors of Cyclooxygenase and Lipoxygenase Enzymes. J Nat Prod. 2019 Dec 27;82(12):3311-3320. doi: 10.1021/acs.jnatprod.9b00538. Epub 2019 Nov 27. [PubMed:31774676 ]
Mazzio EA, Lewis CA, Soliman KFA: Transcriptomic Profiling of MDA-MB-231 Cells Exposed to Boswellia Serrata and 3-O-Acetyl-B-Boswellic Acid; ER/UPR Mediated Programmed Cell Death. Cancer Genomics Proteomics. 2017 Nov-Dec;14(6):409-425. doi: 10.21873/cgp.20051. [PubMed:29109091 ]
Siemoneit U, Tausch L, Poeckel D, Paul M, Northoff H, Koeberle A, Jauch J, Werz O: Defined Structure-Activity Relationships of Boswellic Acids Determine Modulation of Ca2+ Mobilization and Aggregation of Human Platelets by Boswellia serrata Extracts. Planta Med. 2017 Aug;83(12-13):1020-1027. doi: 10.1055/s-0043-107884. Epub 2017 Apr 12. [PubMed:28403501 ]
Sharma N, Bhardwaj V, Singh S, Ali SA, Gupta DK, Paul S, Satti NK, Chandra S, Verma MK: Simultaneous quantification of triterpenoic acids by high performance liquid chromatography method in the extracts of gum resin of Boswellia serrata obtained by different extraction techniques. Chem Cent J. 2016 Aug 4;10:49. doi: 10.1186/s13065-016-0194-8. eCollection 2016. [PubMed:27493682 ]
Belsner, K., et al. (2003). Belsner, K., et al, Magn. Reson. Chem. 41, 115 (2003). Mag. Reson. Chem..

Showing NP-Card for 3alpha-acetyl-beta-boswellic acid (NP0030252)

MOL for NP0030252 (3alpha-acetyl-beta-boswellic acid)

3D MOL for NP0030252 (3alpha-acetyl-beta-boswellic acid)

3D SDF for NP0030252 (3alpha-acetyl-beta-boswellic acid)

3D-SDF for NP0030252 (3alpha-acetyl-beta-boswellic acid)

PDB for NP0030252 (3alpha-acetyl-beta-boswellic acid)

3D PDB for NP0030252 (3alpha-acetyl-beta-boswellic acid)

SMILES for NP0030252 (3alpha-acetyl-beta-boswellic acid)

INCHI for NP0030252 (3alpha-acetyl-beta-boswellic acid)

Structure for NP0030252 (3alpha-acetyl-beta-boswellic acid)

3D Structure for NP0030252 (3alpha-acetyl-beta-boswellic acid)