NP-MRD: Showing NP-Card for 4-(acetyloxy)-1-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-9-hydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl 2-methylbut-2-enoate (NP0162885)

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Record Information

Version

2.0

Created at

2022-09-02 21:23:06 UTC

Updated at

2022-09-02 21:23:06 UTC

NP-MRD ID

NP0162885

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(acetyloxy)-1-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-9-hydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl 2-methylbut-2-enoate

Description

9-(Acetyloxy)-14-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11-en-17-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. 4-(acetyloxy)-1-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-9-hydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl 2-methylbut-2-enoate is found in Brucea javanica. 9-(Acetyloxy)-14-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11-en-17-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241513152D          

 47 52  0  0  0  0            999 V2000
   -0.5092   -3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -2.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -1.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -1.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -1.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -4.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -5.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -6.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    0.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 11 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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   -1.4759    5.8631    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    4.7873   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763    4.8974   -1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    3.4629    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948    3.3820    1.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    2.3428   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    1.0187   -0.0559 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9801   -0.4402   -0.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7812   -0.1301   -0.3884 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7716   -0.3285    0.7332 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3704   -1.6445    0.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7858   -0.4975   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2344    1.1105   -0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0296    1.7528    1.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3136   -1.2947   -1.0429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3317   -1.3253   -2.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0
  8  7  1  0
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  2  1  1  0
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 40 37  1  0
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 35 30  1  0
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 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 28  1  0
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 18 19  1  0
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 21 22  1  0
 21 23  1  0
 16 25  1  0
 10 15  1  0
 28 47  1  0
 21 19  1  0
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 36 45  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 25 76  1  6
 18 68  1  6
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 13 61  1  0
 11 58  1  0
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 11 60  1  0
  9 56  1  0
  9 57  1  0
  8 55  1  1
  4 52  1  0
  4 53  1  0
  4 54  1  0
  2 51  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 47103  1  6
 46100  1  0
 46101  1  0
 46102  1  0
 43 98  1  6
 44 99  1  0
 42 96  1  0
 42 97  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 36 89  1  1
 35 87  1  0
 35 88  1  0
 30 83  1  1
 33 84  1  0
 33 85  1  0
 33 86  1  0
 29 80  1  0
 29 81  1  0
 29 82  1  0
 19 69  1  1
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 23 75  1  0
M  END


  Mrv1533004241513152D          

 47 52  0  0  0  0            999 V2000
   -0.5092   -3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -2.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -1.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -1.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -1.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -4.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -5.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -6.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    0.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 11 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC(CC1C1CC=C2C1(C)CC(OC(=O)C(C)=CC)C1C3(C)C(O)CC(=O)C(C)(C)C3CC(OC(C)=O)C21C)C1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O9/c1-12-19(2)32(42)45-24-18-36(8)22(21-15-23(46-33(21)43-11)31-35(6,7)47-31)13-14-25(36)38(10)29(44-20(3)39)16-26-34(4,5)27(40)17-28(41)37(26,9)30(24)38/h12,14,21-24,26,28-31,33,41H,13,15-18H2,1-11H3

> <INCHI_KEY>
OGYGNDBOJQVAPL-UHFFFAOYSA-N

> <FORMULA>
C38H56O9

> <MOLECULAR_WEIGHT>
656.857

> <EXACT_MASS>
656.392433383

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.4708980407639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(acetyloxy)-14-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11-en-17-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
5.267332894666665

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.49669609025556

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.497463154165061

> <JCHEM_PKA_STRONGEST_BASIC>
-3.016694321252144

> <JCHEM_POLAR_SURFACE_AREA>
120.89000000000001

> <JCHEM_REFRACTIVITY>
175.81670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(acetyloxy)-14-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11-en-17-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.950  -6.383   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.622  -4.997   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.758  -3.723   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.281  -2.274   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.065  -1.329   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.209  -2.193   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.767  -2.755   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.244  -1.307   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.728  -1.036   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.237  -0.129   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.713   1.319   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.706   2.496   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.752  -0.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.283  -3.026   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.835  -9.184   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.358 -10.632   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.874 -10.903   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.366 -11.809   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.312  -7.735   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.115   0.210   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.928   1.518   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.611   1.568   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.216   2.984   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.149   1.484   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    3    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   41                                                  
CONECT   12   11    8   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   15   24   41                                                  
CONECT   24   23   25   26   34                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   24   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   11   23   42                                             
CONECT   42   41                                                            
CONECT   43    5   44   45                                                  
CONECT   44   43   45                                                       
CONECT   45   44   43   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
9-(Acetyloxy)-14-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-11-en-17-yl 2-methylbut-2-enoic acid	Generator
9-(Acetyloxy)-14-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11-en-17-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₈H₅₆O₉

Average Mass

656.8570 Da

Monoisotopic Mass

656.39243 Da

IUPAC Name

9-(acetyloxy)-14-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11-en-17-yl 2-methylbut-2-enoate

Traditional Name

9-(acetyloxy)-14-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11-en-17-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC1OC(CC1C1CC=C2C1(C)CC(OC(=O)C(C)=CC)C1C3(C)C(O)CC(=O)C(C)(C)C3CC(OC(C)=O)C21C)C1OC1(C)C

InChI Identifier

InChI=1S/C38H56O9/c1-12-19(2)32(42)45-24-18-36(8)22(21-15-23(46-33(21)43-11)31-35(6,7)47-31)13-14-25(36)38(10)29(44-20(3)39)16-26-34(4,5)27(40)17-28(41)37(26,9)30(24)38/h12,14,21-24,26,28-31,33,41H,13,15-18H2,1-11H3

InChI Key

OGYGNDBOJQVAPL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Brucea javanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Steroid ester
3-oxosteroid
1-hydroxysteroid
Hydroxysteroid
Oxosteroid
Steroid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Ketone
Cyclic ketone
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Oxirane
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.36	ALOGPS
logP	5.27	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	175.82 m³·mol⁻¹	ChemAxon
Polarizability	73.47 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-1-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-9-hydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl 2-methylbut-2-enoate (NP0162885)

MOL for NP0162885 (4-(acetyloxy)-1-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-9-hydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl 2-methylbut-2-enoate)

3D MOL for NP0162885 (4-(acetyloxy)-1-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-9-hydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl 2-methylbut-2-enoate)

3D SDF for NP0162885 (4-(acetyloxy)-1-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-9-hydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl 2-methylbut-2-enoate)

3D-SDF for NP0162885 (4-(acetyloxy)-1-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-9-hydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl 2-methylbut-2-enoate)

PDB for NP0162885 (4-(acetyloxy)-1-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-9-hydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl 2-methylbut-2-enoate)

3D PDB for NP0162885 (4-(acetyloxy)-1-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-9-hydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl 2-methylbut-2-enoate)

SMILES for NP0162885 (4-(acetyloxy)-1-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-9-hydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl 2-methylbut-2-enoate)

INCHI for NP0162885 (4-(acetyloxy)-1-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-9-hydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl 2-methylbut-2-enoate)

Structure for NP0162885 (4-(acetyloxy)-1-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-9-hydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl 2-methylbut-2-enoate)

3D Structure for NP0162885 (4-(acetyloxy)-1-[5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-9-hydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl 2-methylbut-2-enoate)