NP-MRD: Showing NP-Card for (1r,2s,3s,4s,5r,6s,11r,12r,14r,16s,19r,20r)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacos-23-en-2-yl propanoate (NP0282238)

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Record Information

Version

2.0

Created at

2022-09-09 08:59:39 UTC

Updated at

2022-09-09 08:59:39 UTC

NP-MRD ID

NP0282238

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,4s,5r,6s,11r,12r,14r,16s,19r,20r)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacos-23-en-2-yl propanoate

Description

(1R,2S,3S,4S,5R,6S,11R,12R,14R,16S,19R,20R)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]Hexacos-23-en-2-yl propanoate 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. (1r,2s,3s,4s,5r,6s,11r,12r,14r,16s,19r,20r)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacos-23-en-2-yl propanoate is found in Carapa guianensis. Based on a literature review very few articles have been published on (1R,2S,3S,4S,5R,6S,11R,12R,14R,16S,19R,20R)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]Hexacos-23-en-2-yl propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092210592D          

 49 57  0  0  1  0            999 V2000
    5.1189   -0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420    0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -0.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    1.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    1.4232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5208    0.8430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0756    0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -0.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    0.2247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9573   -0.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -1.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -0.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    0.8161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2735    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    1.2078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3194    1.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    1.5971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9889    1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    2.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.7611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6827    3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    3.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626    3.2731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2940    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247    2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581    1.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    2.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    3.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1035    4.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    5.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    4.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    2.2428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9860    2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    2.1697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3143    3.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    3.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    1.7493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  2  0  0  0  0
 30 41  1  0  0  0  0
  6 41  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  1  6  0  0  0
 22 42  1  0  0  0  0
 25 43  1  0  0  0  0
 20 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 49 48  1  6  0  0  0
 17 49  1  0  0  0  0
 43 49  1  0  0  0  0
M  END

     RDKit          3D

 87 95  0  0  0  0  0  0  0  0999 V2000
   -1.1887    5.6941    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    4.5200    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    3.2242    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    3.2611   -0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    2.0198    0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    0.7291    0.0386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8092    0.0018    0.9624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4050    0.8914    1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    1.7698    2.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    2.6414    3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    1.8155    3.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518   -0.5296    0.0793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7463   -0.3062   -1.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356    0.2946   -2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    0.5676   -3.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002    0.6203   -1.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593   -2.0276    0.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2119   -2.7142    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318   -2.0028    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714   -1.2500    1.5489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3305   -1.1502    2.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -0.8209    2.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8837   -0.6983    3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.6977    1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -1.4629    0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2479   -1.9820   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2672    0.1552   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    1.1139   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4937    0.0314    0.0781 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0162    0.3569    1.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -2.1849    0.4914 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0438   -4.5043    1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7444   -2.4970   -0.4523 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9999    4.4297    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 20  1  0
 49 17  1  0
 42 22  1  0
 41 25  1  0
 30 28  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  6 55  1  6
 10 56  1  0
 10 57  1  0
 10 58  1  0
 12 59  1  1
 15 60  1  0
 15 61  1  0
 15 62  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 35 79  1  6
 31 78  1  0
 40 82  1  0
 38 81  1  0
 37 80  1  0
 44 83  1  0
 44 84  1  0
 48 85  1  0
 48 86  1  0
 49 87  1  6
M  END


  Mrv1652309092210592D          

 49 57  0  0  1  0            999 V2000
    5.1189   -0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420    0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -0.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    1.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    1.4232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5208    0.8430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0756    0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -0.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    0.2247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9573   -0.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -1.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -0.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    0.8161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2735    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    1.2078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3194    1.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    1.5971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9889    1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    2.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.7611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6827    3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    3.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626    3.2731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2940    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247    2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581    1.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    2.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    3.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1035    4.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    5.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    4.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    2.2428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9860    2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    2.1697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3143    3.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    3.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    1.7493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  2  0  0  0  0
 30 41  1  0  0  0  0
  6 41  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  1  6  0  0  0
 22 42  1  0  0  0  0
 25 43  1  0  0  0  0
 20 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 49 48  1  6  0  0  0
 17 49  1  0  0  0  0
 43 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282238

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)O[C@@H]1[C@@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)C[C@]22O[C@@]4(C)O[C@@]5(CC[C@@]6(C)[C@@H](OC(=O)C=C6[C@@]15O4)C1=COC=C1)[C@@]21COC(=O)C[C@@H]31

> <INCHI_IDENTIFIER>
InChI=1S/C35H38O14/c1-7-22(38)45-27-34-21-13-24(40)44-25(19-8-11-41-14-19)28(21,4)9-10-32(34)31-16-42-23(39)12-20(31)29(5)15-33(31,48-30(6,47-32)49-34)35(27,46-18(3)37)26(29)43-17(2)36/h8,11,13-14,20,25-27H,7,9-10,12,15-16H2,1-6H3/t20-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-/m0/s1

> <INCHI_KEY>
QZUIJRKASIZSMV-VPQAPSJQSA-N

> <FORMULA>
C35H38O14

> <MOLECULAR_WEIGHT>
682.675

> <EXACT_MASS>
682.226155904

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.55628962054698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4S,5R,6S,11R,12R,14R,16S,19R,20R)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1^{5,12}.0^{1,16}.0^{3,12}.0^{6,11}.0^{11,16}.0^{19,24}]hexacos-23-en-2-yl propanoate

> <JCHEM_LOGP>
2.4988979160000007

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8626687132056454

> <JCHEM_POLAR_SURFACE_AREA>
172.32999999999998

> <JCHEM_REFRACTIVITY>
157.8821

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4S,5R,6S,11R,12R,14R,16S,19R,20R)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1^{5,12}.0^{1,16}.0^{3,12}.0^{6,11}.0^{11,16}.0^{19,24}]hexacos-23-en-2-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       9.555  -1.284   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.225   0.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.757   0.686   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.620  -0.352   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.427   2.191   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.959   2.657   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.706   1.574   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.741   0.434   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.272  -1.033   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.307  -2.173   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.941  -1.809   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.497   0.419   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.654  -1.113   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.405  -2.014   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.562  -3.546   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.000  -1.384   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.731   1.523   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.510   0.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.486   0.723   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.450   2.255   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.463   2.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.404   2.981   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.579   1.986   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.375   4.877   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.466   5.154   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.008   6.752   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.510   7.214   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.584   6.110   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.016   7.588   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.139   4.635   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.194   3.513   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.694   3.866   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.749   2.744   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.138   5.341   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.083   6.463   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.527   7.937   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.595   9.163   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.473  10.428   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.947   9.984   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.981   8.445   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.580   4.187   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.707   3.766   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.635   4.050   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.453   5.762   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.224   6.651   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.099   5.892   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.430   6.666   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.106   4.307   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.195   3.265   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8   12   20                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19   49                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19    7   21   43                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24   42                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   41   43                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   35                                             
CONECT   29   28                                                            
CONECT   30   28   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   28   36                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36                                                       
CONECT   41   30    6   25   42                                             
CONECT   42   41   22                                                       
CONECT   43   25   20   44   49                                             
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   17   43                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  114    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S,4S,5R,6S,11R,12R,14R,16S,19R,20R)-3,4-Bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1,.0,.0,.0,.0,.0,]hexacos-23-en-2-yl propanoic acid	Generator

Chemical Formula

C₃₅H₃₈O₁₄

Average Mass

682.6750 Da

Monoisotopic Mass

682.22616 Da

IUPAC Name

(1R,2S,3S,4S,5R,6S,11R,12R,14R,16S,19R,20R)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1^{5,12}.0^{1,16}.0^{3,12}.0^{6,11}.0^{11,16}.0^{19,24}]hexacos-23-en-2-yl propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@@H]1[C@@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)C[C@]22O[C@@]4(C)O[C@@]5(CC[C@@]6(C)[C@@H](OC(=O)C=C6[C@@]15O4)C1=COC=C1)[C@@]21COC(=O)C[C@@H]31

InChI Identifier

InChI=1S/C35H38O14/c1-7-22(38)45-27-34-21-13-24(40)44-25(19-8-11-41-14-19)28(21,4)9-10-32(34)31-16-42-23(39)12-20(31)29(5)15-33(31,48-30(6,47-32)49-34)35(27,46-18(3)37)26(29)43-17(2)36/h8,11,13-14,20,25-27H,7,9-10,12,15-16H2,1-6H3/t20-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-/m0/s1

InChI Key

QZUIJRKASIZSMV-VPQAPSJQSA-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
Carapa guianensis	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
Mexicanolide
Pentacarboxylic acid or derivatives
Naphthopyran
Naphthalene
1,3-dioxepane
Carboxylic acid orthoester
Delta valerolactone
Dihydropyranone
Dioxepane
Delta_valerolactone
Ortho ester
Pyran
Oxane
Meta-dioxane
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Furan
Meta-dioxolane
Carboxylic acid ester
Lactone
Orthocarboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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
logP	2.5	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	172.33 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.88 m³·mol⁻¹	ChemAxon
Polarizability	66.56 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	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

163050434

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,4s,5r,6s,11r,12r,14r,16s,19r,20r)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacos-23-en-2-yl propanoate (NP0282238)

MOL for NP0282238 ((1r,2s,3s,4s,5r,6s,11r,12r,14r,16s,19r,20r)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacos-23-en-2-yl propanoate)

3D MOL for NP0282238 ((1r,2s,3s,4s,5r,6s,11r,12r,14r,16s,19r,20r)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacos-23-en-2-yl propanoate)

3D SDF for NP0282238 ((1r,2s,3s,4s,5r,6s,11r,12r,14r,16s,19r,20r)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacos-23-en-2-yl propanoate)

3D-SDF for NP0282238 ((1r,2s,3s,4s,5r,6s,11r,12r,14r,16s,19r,20r)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacos-23-en-2-yl propanoate)

PDB for NP0282238 ((1r,2s,3s,4s,5r,6s,11r,12r,14r,16s,19r,20r)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacos-23-en-2-yl propanoate)

3D PDB for NP0282238 ((1r,2s,3s,4s,5r,6s,11r,12r,14r,16s,19r,20r)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacos-23-en-2-yl propanoate)

SMILES for NP0282238 ((1r,2s,3s,4s,5r,6s,11r,12r,14r,16s,19r,20r)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacos-23-en-2-yl propanoate)

INCHI for NP0282238 ((1r,2s,3s,4s,5r,6s,11r,12r,14r,16s,19r,20r)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacos-23-en-2-yl propanoate)

Structure for NP0282238 ((1r,2s,3s,4s,5r,6s,11r,12r,14r,16s,19r,20r)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacos-23-en-2-yl propanoate)

3D Structure for NP0282238 ((1r,2s,3s,4s,5r,6s,11r,12r,14r,16s,19r,20r)-3,4-bis(acetyloxy)-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.1⁵,¹².0¹,¹⁶.0³,¹².0⁶,¹¹.0¹¹,¹⁶.0¹⁹,²⁴]hexacos-23-en-2-yl propanoate)