NP-MRD: Showing NP-Card for (1s,5e,7e,9z,11r,13r,14s,15z,20s,21r,22s,26r,30s,31r,32r)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1e,3e,5e)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0¹,²¹.0¹¹,¹⁴.0²²,³¹.0²⁶,³⁰]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione (NP0254212)

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Record Information

Version

2.0

Created at

2022-09-07 18:18:03 UTC

Updated at

2022-09-07 18:18:03 UTC

NP-MRD ID

NP0254212

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,5e,7e,9z,11r,13r,14s,15z,20s,21r,22s,26r,30s,31r,32r)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1e,3e,5e)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0¹,²¹.0¹¹,¹⁴.0²²,³¹.0²⁶,³⁰]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione

Description

(1S,5E,7E,9Z,11R,13R,14S,15Z,20S,21R,22S,26R,30S,31R,32R)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1E,3E,5E)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0¹,²¹.0¹¹,¹⁴.0²²,³¹.0²⁶,³⁰]Tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1s,5e,7e,9z,11r,13r,14s,15z,20s,21r,22s,26r,30s,31r,32r)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1e,3e,5e)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0¹,²¹.0¹¹,¹⁴.0²²,³¹.0²⁶,³⁰]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione is found in Jatropha curcas. Based on a literature review very few articles have been published on (1S,5E,7E,9Z,11R,13R,14S,15Z,20S,21R,22S,26R,30S,31R,32R)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1E,3E,5E)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0¹,²¹.0¹¹,¹⁴.0²²,³¹.0²⁶,³⁰]Tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220182D          

 52 57  0  0  1  0            999 V2000
    5.5217   -6.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -6.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -5.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -4.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352   -3.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -3.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -2.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -0.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3437   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    0.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3513    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194    2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1152    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7013    2.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7070    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5028    1.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7126    0.7323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2987    1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0946    1.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6807    1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3043    0.2977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8454    0.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7182   -0.2829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8067   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5032   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4069   -2.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0684   -2.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2832   -1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5593   -0.4991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1131   -1.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3603   -0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9911   -0.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4197    0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1203    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6554    0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237    0.2015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9224   -0.0656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1265    0.1517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9092   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306    0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -0.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    0.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569    0.4403    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 27 25  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 42 41  1  6  0  0  0
 42 35  1  0  0  0  0
 27 42  1  0  0  0  0
 29 43  1  0  0  0  0
 43 23  1  0  0  0  0
 43 44  1  6  0  0  0
 23 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 52 51  1  1  0  0  0
 52 12  1  0  0  0  0
 52 10  1  0  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   12.0427   -1.1171   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1844   -1.7329    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1007   -0.6590    1.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317    0.0644    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8032   -0.1909    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.6382    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177    0.4148    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    1.1771    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841    0.8656   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571    1.5630   -0.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4439    1.6717   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    0.9158   -1.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0050    1.7261   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.5405   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    2.7539   -3.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    1.9610   -4.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    0.5318   -4.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -0.2160   -4.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.1411   -3.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174   -0.8795   -2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -1.9471   -2.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -0.6048   -1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.0976   -0.1512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0969    1.1050   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982    1.1455    0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3145    2.0372   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -0.2312    0.2104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6250   -1.0214   -0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -0.8202    1.3708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8927   -2.0383    1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0834   -2.0445    2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5690   -3.4111    2.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0252   -0.9463    2.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0238    0.0965    1.6930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4858    1.2937    2.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4293    0.4054    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4203    0.5900    1.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4183    0.4483   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5661    0.9842   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2793   -0.0424   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4353   -0.4546    0.4392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8259   -1.0477    0.8227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6569   -0.2129    1.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8227    0.9166    2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.8673    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -1.1851   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -1.8435   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7849   -0.0460   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4590    3.0879   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5003    1.1685   -3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7554   -0.4073   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9430    1.9367   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3601    0.2090   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0254   -0.1210   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5677   -1.5802    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -2.1314    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347    0.6770    2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463    1.1495    2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    1.8713    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -0.2497    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -1.8328    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -2.8152    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272   -0.8345    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    1.0552    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  6
 27 42  1  0
 42 41  1  0
 41 39  2  0
 39 40  1  0
 39 37  1  0
 37 38  2  0
 37 35  1  0
 35 36  1  1
 35 34  1  0
 34 31  1  0
 31 32  1  0
 32 33  1  0
 31 30  2  0
 30 29  1  0
 29 43  1  0
 43 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 48  1  0
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 48 50  1  0
 50 51  2  0
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 52 10  1  0
 52 12  1  0
 43 23  1  0
 44 23  1  0
 29 27  1  0
 35 42  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  5 61  1  0
  6 62  1  0
  7 63  1  0
  8 64  1  0
  9 65  1  0
 10 66  1  1
 11 67  1  0
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 13 70  1  0
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 15 72  1  0
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 25 80  1  1
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 26 82  1  0
 26 83  1  0
 28 84  1  0
 42 97  1  1
 41 96  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
 36 92  1  0
 34 90  1  0
 34 91  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 30 86  1  0
 29 85  1  1
 43 98  1  6
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 46103  1  0
 50104  1  0
 51105  1  0
 52106  1  1
M  END


  Mrv1652309072220182D          

 52 57  0  0  1  0            999 V2000
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    5.1126   -6.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -5.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -4.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352   -3.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -3.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -2.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -0.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3437   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    0.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3513    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194    2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1152    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7013    2.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7070    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5028    1.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7126    0.7323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2987    1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0946    1.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6807    1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3043    0.2977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8454    0.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7182   -0.2829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8067   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5032   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4069   -2.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0684   -2.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2832   -1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5593   -0.4991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1131   -1.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3603   -0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9911   -0.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4197    0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1203    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6554    0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237    0.2015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9224   -0.0656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1265    0.1517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9092   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306    0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -0.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    0.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569    0.4403    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 27 25  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 42 41  1  6  0  0  0
 42 35  1  0  0  0  0
 27 42  1  0  0  0  0
 29 43  1  0  0  0  0
 43 23  1  0  0  0  0
 43 44  1  6  0  0  0
 23 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 52 51  1  1  0  0  0
 52 12  1  0  0  0  0
 52 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C\C=C\C=C\[C@H]1C[C@@H]2\C=C/C=C/C=C/CC(=O)O[C@@]34C[C@@H](C)[C@]5(O)[C@@H]6C=C(C)C(=O)[C@@]6(O)CC(CO)=C[C@H]5[C@@H]3[C@@]4(C)COC(=O)\C=C/[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C44H54O8/c1-5-6-7-8-9-11-14-17-32-24-33-18-15-12-10-13-16-19-38(47)52-43-25-30(3)44(50)35(39(43)41(43,4)28-51-37(46)21-20-34(32)33)23-31(27-45)26-42(49)36(44)22-29(2)40(42)48/h7-18,20-23,30,32-36,39,45,49-50H,5-6,19,24-28H2,1-4H3/b8-7+,11-9+,12-10+,16-13+,17-14+,18-15-,21-20-/t30-,32+,33+,34+,35+,36-,39-,41-,42-,43+,44-/m1/s1

> <INCHI_KEY>
XKZPTQQUFFIGKZ-YJNVZYCGSA-N

> <FORMULA>
C44H54O8

> <MOLECULAR_WEIGHT>
710.908

> <EXACT_MASS>
710.381868699

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
80.18357468164115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5E,7E,9Z,11R,13R,14S,15Z,20S,21R,22S,26R,30S,31R,32R)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1E,3E,5E)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0^{1,21}.0^{11,14}.0^{22,31}.0^{26,30}]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione

> <JCHEM_LOGP>
5.916777835333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.007016546752311

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.574627074643452

> <JCHEM_PKA_STRONGEST_BASIC>
-2.731613267622076

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
210.69550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5E,7E,9Z,11R,13R,14S,15Z,20S,21R,22S,26R,30S,31R,32R)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1E,3E,5E)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0^{1,21}.0^{11,14}.0^{22,31}.0^{26,30}]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.307 -12.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.544 -11.333   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.320 -10.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.556  -8.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.332  -7.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.569  -5.998   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.345  -4.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.581  -3.331   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.358  -2.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.594  -0.664   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.108  -0.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.514   1.227   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.122   2.717   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.216   3.801   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.702   3.395   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.796   4.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.282   4.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.376   5.157   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.861   4.751   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.253   3.262   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.159   2.178   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      17.739   2.856   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      18.130   1.367   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.224   2.451   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.710   2.045   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.804   3.129   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.101   0.556   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      22.111   1.718   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.007  -0.528   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.173  -2.059   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.473  -2.885   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.293  -4.414   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.528  -5.334   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      22.929  -2.383   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.444  -0.932   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      24.478  -2.073   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      24.939  -0.562   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      26.117  -1.555   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      25.050   0.974   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.358   1.787   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.623   1.554   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.631   0.376   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.522  -0.122   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.036   0.283   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.631  -1.202   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.550   0.689   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.456  -0.395   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.971   0.011   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.579   1.500   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      11.877  -1.073   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.391  -0.668   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.000   0.822   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   52                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   52                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   43   44                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   42                                             
CONECT   28   27                                                            
CONECT   29   27   30   43                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   37   42                                             
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   35   27                                                  
CONECT   43   29   23   44                                                  
CONECT   44   43   23   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   12   10                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₄O₈

Average Mass

710.9080 Da

Monoisotopic Mass

710.38187 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC\C=C\C=C\C=C\[C@H]1C[C@@H]2\C=C/C=C/C=C/CC(=O)O[C@@]34C[C@@H](C)[C@]5(O)[C@@H]6C=C(C)C(=O)[C@@]6(O)CC(CO)=C[C@H]5[C@@H]3[C@@]4(C)COC(=O)\C=C/[C@@H]12

InChI Identifier

InChI=1S/C44H54O8/c1-5-6-7-8-9-11-14-17-32-24-33-18-15-12-10-13-16-19-38(47)52-43-25-30(3)44(50)35(39(43)41(43,4)28-51-37(46)21-20-34(32)33)23-31(27-45)26-42(49)36(44)22-29(2)40(42)48/h7-18,20-23,30,32-36,39,45,49-50H,5-6,19,24-28H2,1-4H3/b8-7+,11-9+,12-10+,16-13+,17-14+,18-15-,21-20-/t30-,32+,33+,34+,35+,36-,39-,41-,42-,43+,44-/m1/s1

InChI Key

XKZPTQQUFFIGKZ-YJNVZYCGSA-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
Jatropha curcas	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Macrolide
Carane monoterpenoid
Monoterpenoid
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
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	5.92	ChemAxon
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	210.7 m³·mol⁻¹	ChemAxon
Polarizability	80.18 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

162883139

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0254212 ((1s,5e,7e,9z,11r,13r,14s,15z,20s,21r,22s,26r,30s,31r,32r)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1e,3e,5e)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0¹,²¹.0¹¹,¹⁴.0²²,³¹.0²⁶,³⁰]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione)

3D MOL for NP0254212 ((1s,5e,7e,9z,11r,13r,14s,15z,20s,21r,22s,26r,30s,31r,32r)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1e,3e,5e)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0¹,²¹.0¹¹,¹⁴.0²²,³¹.0²⁶,³⁰]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione)

3D SDF for NP0254212 ((1s,5e,7e,9z,11r,13r,14s,15z,20s,21r,22s,26r,30s,31r,32r)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1e,3e,5e)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0¹,²¹.0¹¹,¹⁴.0²²,³¹.0²⁶,³⁰]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione)

3D-SDF for NP0254212 ((1s,5e,7e,9z,11r,13r,14s,15z,20s,21r,22s,26r,30s,31r,32r)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1e,3e,5e)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0¹,²¹.0¹¹,¹⁴.0²²,³¹.0²⁶,³⁰]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione)

PDB for NP0254212 ((1s,5e,7e,9z,11r,13r,14s,15z,20s,21r,22s,26r,30s,31r,32r)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1e,3e,5e)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0¹,²¹.0¹¹,¹⁴.0²²,³¹.0²⁶,³⁰]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione)

3D PDB for NP0254212 ((1s,5e,7e,9z,11r,13r,14s,15z,20s,21r,22s,26r,30s,31r,32r)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1e,3e,5e)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0¹,²¹.0¹¹,¹⁴.0²²,³¹.0²⁶,³⁰]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione)

SMILES for NP0254212 ((1s,5e,7e,9z,11r,13r,14s,15z,20s,21r,22s,26r,30s,31r,32r)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1e,3e,5e)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0¹,²¹.0¹¹,¹⁴.0²²,³¹.0²⁶,³⁰]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione)

INCHI for NP0254212 ((1s,5e,7e,9z,11r,13r,14s,15z,20s,21r,22s,26r,30s,31r,32r)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1e,3e,5e)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0¹,²¹.0¹¹,¹⁴.0²²,³¹.0²⁶,³⁰]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione)

Structure for NP0254212 ((1s,5e,7e,9z,11r,13r,14s,15z,20s,21r,22s,26r,30s,31r,32r)-26,31-dihydroxy-24-(hydroxymethyl)-20,28,32-trimethyl-13-[(1e,3e,5e)-nona-1,3,5-trien-1-yl]-2,18-dioxahexacyclo[18.13.0.0¹,²¹.0¹¹,¹⁴.0²²,³¹.0²⁶,³⁰]tritriaconta-5,7,9,15,23,28-hexaene-3,17,27-trione)