NP-MRD: Showing NP-Card for (1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15s,19r,20r,21s)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate (NP0147700)

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Record Information

Version

2.0

Created at

2022-09-02 03:21:05 UTC

Updated at

2022-09-02 03:21:05 UTC

NP-MRD ID

NP0147700

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15s,19r,20r,21s)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate

Description

Trichilin H 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. (1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15s,19r,20r,21s)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate is found in Melia azedarach. Based on a literature review very few articles have been published on Trichilin H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022205212D          

 50 56  0  0  1  0            999 V2000
    5.3969    2.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616    3.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    2.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.7489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0825    1.5337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6557    1.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    3.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    0.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1970    0.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1273   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706    0.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2441    0.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461   -0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    1.4739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3430    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    0.8528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2981    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    1.2695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0356    1.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.5406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8866    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -0.1585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1385   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -1.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -0.9171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9275   -1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   -2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -3.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.2179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4155   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.0756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5294   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -1.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    1.1038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4891    1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    0.5109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  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  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 46  2  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 50 49  1  1  0  0  0
 48 50  1  0  0  0  0
 29 50  1  0  0  0  0
 39 50  1  0  0  0  0
M  END

     RDKit          3D

 96102  0  0  0  0  0  0  0  0999 V2000
   -4.5810    1.7263    2.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530    1.4976    1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389    1.7299    0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6160   -1.5075   -0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -2.3993   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991   -3.3539    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743   -2.3326   -1.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -0.8367   -1.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3105   -1.8218   -0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    0.2231   -1.4691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5426    1.2278   -2.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162    2.5516   -2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254    2.8942   -1.5607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7913    3.8212   -0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    5.1203   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246    5.4768   -1.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    6.1111    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094    5.6877    1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    6.4294    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892    1.5746   -1.2917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9105    1.2236   -2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    1.1313   -0.4635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3894    2.0830    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    1.2339    0.8372 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5262    0.4732   -0.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6230   -0.3619   -1.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2226   -1.8585    0.3576 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8652   -3.0511   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -4.3132   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304   -5.0274   -0.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7823   -1.8922    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -0.6796    1.8103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5015    0.3294    1.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6950    1.3751    3.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1335    5.5371    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    0.3301   -3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5309    0.5030    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1479    0.6672    2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 20  1  0
 20 22  1  0
 20 18  1  0
 18 19  2  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 13 14  1  6
 13 11  1  0
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  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 23  1  0
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 29 30  1  6
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 31 32  1  0
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 39 40  1  1
 39 41  1  0
 41 47  1  0
 47 48  1  0
 48 49  1  0
 50 49  1  6
 41 42  1  0
 42 46  2  0
 46 45  1  0
 45 44  1  0
 44 43  2  0
 23 16  1  0
 50 29  1  0
 43 42  1  0
 25 13  1  0
 50 39  1  0
 31 13  1  0
 50 48  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 20 64  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 16 63  1  6
 14 61  1  0
 14 62  1  0
 11 59  1  6
 12 60  1  0
  6 55  1  6
  9 56  1  0
  9 57  1  0
  9 58  1  0
  5 54  1  6
  1 51  1  0
  1 52  1  0
  1 53  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  1
 26 75  1  0
 26 76  1  0
 27 77  1  1
 28 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  1
 34 83  1  6
 37 84  1  0
 37 85  1  0
 37 86  1  0
 40 87  1  0
 40 88  1  0
 40 89  1  0
 41 90  1  1
 47 94  1  0
 47 95  1  0
 48 96  1  1
 46 93  1  0
 44 92  1  0
 43 91  1  0
M  END


  Mrv1652309022205212D          

 50 56  0  0  1  0            999 V2000
    5.3969    2.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616    3.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    2.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.7489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0825    1.5337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6557    1.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    3.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    0.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1970    0.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1273   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706    0.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2441    0.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461   -0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    1.4739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3430    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    0.8528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2981    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    1.2695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0356    1.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.5406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8866    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -0.1585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1385   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -1.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -0.9171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9275   -1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   -2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -3.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.2179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4155   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.0756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5294   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -1.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    1.1038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4891    1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    0.5109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  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  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 46  2  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 50 49  1  1  0  0  0
 48 50  1  0  0  0  0
 29 50  1  0  0  0  0
 39 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147700

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC1OC[C@]23[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@@H](C[C@H]3O[C@@]123)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H46O14/c1-15(2)30(43)49-31-32(6)21-12-22(40)34(8)26(35(21,14-45-31)27(42)25(46-16(3)37)29(32)48-18(5)39)24(41)28(47-17(4)38)33(7)20(19-9-10-44-13-19)11-23-36(33,34)50-23/h9-10,13,15,20-23,25-29,31,40,42H,11-12,14H2,1-8H3/t20-,21-,22+,23+,25+,26-,27-,28-,29+,31?,32-,33+,34+,35-,36+/m0/s1

> <INCHI_KEY>
ZXYBAVNFURYQBW-BWEHSJAESA-N

> <FORMULA>
C36H46O14

> <MOLECULAR_WEIGHT>
702.75

> <EXACT_MASS>
702.288756161

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
39.67273538923743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,5R,6R,8R,10S,11S,12R,14R,15S,19R,20R,21S)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}.0^{8,10}]henicosan-16-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.502906203000001

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.814055281214678

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.66759361058953

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844446858424059

> <JCHEM_POLAR_SURFACE_AREA>
197.62999999999997

> <JCHEM_REFRACTIVITY>
165.8096

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5R,6R,8R,10S,11S,12R,14R,15S,19R,20R,21S)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}.0^{8,10}]henicosan-16-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      10.074   4.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.702   5.642   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.620   7.180   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.411   4.803   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.492   3.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.754   2.863   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.957   3.631   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.277   5.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.132   6.167   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.741   5.614   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.589   1.149   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.101   1.547   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.252  -0.241   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.704  -0.754   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.094  -0.090   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.607   1.362   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.145   1.443   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.985   0.152   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.522   0.233   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.286  -1.221   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.125  -2.512   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.748  -1.302   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.944   2.751   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.974   3.896   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.224   1.592   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.156   2.425   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.617   2.370   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.800   3.675   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.896   1.009   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.522   2.503   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.713  -0.296   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.992  -1.656   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.809  -2.962   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.453  -1.712   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.731  -3.072   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.549  -4.378   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.088  -4.322   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.827  -5.738   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.635  -0.407   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.776  -1.684   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.118  -0.141   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.988  -1.212   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.772  -2.737   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.156  -3.413   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.227  -2.307   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.505  -0.946   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.098   1.384   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.286   2.060   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.780   2.435   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.357   0.954   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   25   31                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   16    5   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   13   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   50                                             
CONECT   30   29                                                            
CONECT   31   29   13   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   41   50                                             
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   42                                                       
CONECT   47   41   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   50                                                       
CONECT   50   49   48   29   39                                             
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆O₁₄

Average Mass

702.7500 Da

Monoisotopic Mass

702.28876 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC1OC[C@]23[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@@H](C[C@H]3O[C@@]123)C1=COC=C1

InChI Identifier

InChI=1S/C36H46O14/c1-15(2)30(43)49-31-32(6)21-12-22(40)34(8)26(35(21,14-45-31)27(42)25(46-16(3)37)29(32)48-18(5)39)24(41)28(47-17(4)38)33(7)20(19-9-10-44-13-19)11-23-36(33,34)50-23/h9-10,13,15,20-23,25-29,31,40,42H,11-12,14H2,1-8H3/t20-,21-,22+,23+,25+,26-,27-,28-,29+,31?,32-,33+,34+,35-,36+/m0/s1

InChI Key

ZXYBAVNFURYQBW-BWEHSJAESA-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
Melia azedarach	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
17-furanylsteroid skeleton
Steroid ester
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
Alpha-acyloxy ketone
Pyran
Oxane
Heteroaromatic compound
Furan
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00031499

Chemspider ID

8208244

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15966088

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15s,19r,20r,21s)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate (NP0147700)

MOL for NP0147700 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15s,19r,20r,21s)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

3D MOL for NP0147700 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15s,19r,20r,21s)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

3D SDF for NP0147700 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15s,19r,20r,21s)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

3D-SDF for NP0147700 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15s,19r,20r,21s)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

PDB for NP0147700 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15s,19r,20r,21s)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

3D PDB for NP0147700 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15s,19r,20r,21s)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

SMILES for NP0147700 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15s,19r,20r,21s)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

INCHI for NP0147700 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15s,19r,20r,21s)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

Structure for NP0147700 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15s,19r,20r,21s)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)

3D Structure for NP0147700 ((1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15s,19r,20r,21s)-4,20,21-tris(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylpropanoate)