NP-MRD: Showing NP-Card for (1s,3r,5s,7s,8s,10r,12s,13s,15r,18s,20r,21r,24r)-8-[(3e,5e)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosane-12,21-diol (NP0330708)

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Record Information

Version

1.0

Created at

2022-09-12 16:19:07 UTC

Updated at

2022-09-12 16:19:07 UTC

NP-MRD ID

NP0330708

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,5s,7s,8s,10r,12s,13s,15r,18s,20r,21r,24r)-8-[(3e,5e)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosane-12,21-diol

Description

CHEMBL486446 belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. (1s,3r,5s,7s,8s,10r,12s,13s,15r,18s,20r,21r,24r)-8-[(3e,5e)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosane-12,21-diol is found in Karenia brevis. Based on a literature review very few articles have been published on CHEMBL486446.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218192D          

 50 54  0  0  1  0            999 V2000
    0.1855   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -2.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -3.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -3.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -3.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4217   -3.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -3.2529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5895   -2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957   -2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355   -2.8587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1054   -2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541   -2.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643   -2.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1145   -2.3653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9391   -1.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169   -2.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673   -3.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6870   -2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0906   -3.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485   -3.9368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3717   -3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8296   -4.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6528   -4.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1107   -5.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7452   -5.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9339   -5.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2994   -4.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3918   -5.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2150   -5.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6729   -6.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961   -6.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5805   -5.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4037   -4.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1830   -4.6765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6408   -5.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3597   -4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9019   -4.0435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0958   -4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4560   -3.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7374   -4.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271   -3.6836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3769   -4.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -3.9998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2091   -4.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -4.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -4.3940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2568   -5.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -4.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  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
 34 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 39 38  1  6  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 42  1  6  0  0  0
 12 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  6  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  7 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  1  0  0  0
M  END

     RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
   -9.0728    5.0893   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9280    3.7929   -1.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9651    2.8796   -1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8965    1.5678   -1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8230    0.9136   -2.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0807   -0.1740   -1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3621    0.0964   -0.5946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4315    1.1279   -0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1134    0.6687   -0.6165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1659    1.6331   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    1.8522   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    0.6517   -0.3093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9420   -0.2431   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    1.1055    0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.0576    0.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5374    0.6587    0.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6160    1.2011    1.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -0.1278   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -1.6175   -0.0825 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3073   -2.0693   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -2.0559    0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -3.3953    0.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5873   -3.7565    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059   -3.2269   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084   -1.7649   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893   -1.0800   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7855   -1.7189   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4650    0.3927   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398    1.1590   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6793    2.5144   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7609    2.7964    0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7731    3.4731   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4763   -3.9841    1.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1513   -3.5698    2.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1405   -1.0010    1.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7605   -0.6856    0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613    0.2977    0.7817 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.1102    0.1058    0.6769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6266   -1.2856    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1275    1.0224    0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2906    5.7624   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0385    3.5291   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5612    0.2180    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0
  3  2  1  0
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  5 56  1  0
  5 57  1  0
  4 55  1  0
  3 54  1  0
  2 53  1  0
  1 51  1  0
  1 52  1  0
 49113  1  0
 49114  1  0
 49115  1  0
 50116  1  0
 47111  1  0
 47112  1  0
 46109  1  0
 46110  1  0
 45108  1  1
 43107  1  1
 42105  1  0
 42106  1  0
 41104  1  1
 39103  1  1
 38101  1  0
 38102  1  0
 36 97  1  6
 37 98  1  0
 37 99  1  0
 37100  1  0
M  END


  Mrv1652309122218192D          

 50 54  0  0  1  0            999 V2000
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    0.2389   -2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -2.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -3.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -3.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -3.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4217   -3.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -3.2529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3957   -2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355   -2.8587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1054   -2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541   -2.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643   -2.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1145   -2.3653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9391   -1.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169   -2.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673   -3.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6870   -2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0906   -3.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485   -3.9368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3717   -3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8296   -4.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6528   -4.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1107   -5.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7452   -5.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9339   -5.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2994   -4.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3918   -5.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2150   -5.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6729   -6.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961   -6.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5805   -5.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4037   -4.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1830   -4.6765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6408   -5.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3597   -4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9019   -4.0435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0958   -4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4560   -3.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7374   -4.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271   -3.6836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3769   -4.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -3.9998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2091   -4.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -4.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -4.3940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2568   -5.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -4.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  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
 34 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 39 38  1  6  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 42  1  6  0  0  0
 12 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  6  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  7 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0330708

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(OC)\C=C(/C)\C(\C)=C\CC[C@@H]1O[C@]2(C)C[C@H](O)[C@@H]3O[C@]4(C)CC[C@@H]5O[C@H](CC\C=C/C=C)[C@](C)(O)CC[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O9/c1-10-11-12-13-17-34-39(5,43)20-18-31-32(46-34)19-21-40(6)36(47-31)24-33-38(50-40)29(42)25-41(7)35(48-33)22-28(4)30(49-41)16-14-15-26(2)27(3)23-37(44-8)45-9/h10-12,15,23,28-38,42-43H,1,13-14,16-22,24-25H2,2-9H3/b12-11-,26-15+,27-23+/t28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41+/m0/s1

> <INCHI_KEY>
HRNWVGKQBDQUKC-FCSBDKPNSA-N

> <FORMULA>
C41H66O9

> <MOLECULAR_WEIGHT>
702.97

> <EXACT_MASS>
702.470683705

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.82688857266874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3Z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0^{3,13}.0^{5,10}.0^{18,24}]pentacosane-12,21-diol

> <JCHEM_LOGP>
5.972619220666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.335921891112328

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.733204854323194

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2136923388149254

> <JCHEM_POLAR_SURFACE_AREA>
105.07000000000002

> <JCHEM_REFRACTIVITY>
196.83459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3Z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0^{3,13}.0^{5,10}.0^{18,24}]pentacosane-12,21-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.346  -2.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.446  -3.761   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.835  -4.616   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.736  -6.152   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.645  -6.835   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.926  -5.980   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.307  -6.662   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.520  -5.714   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.018  -6.072   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.700  -4.691   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.205  -4.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.400  -5.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.530  -3.802   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.741  -4.580   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.067  -5.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.280  -4.415   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.953  -2.910   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.778  -4.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.432  -6.167   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.216  -4.841   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.969  -6.068   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      17.824  -7.349   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.361  -7.249   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.215  -8.530   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.752  -8.431   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.607  -9.712   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.924 -11.093   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.143  -9.612   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.825  -8.232   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.998 -10.893   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.535 -10.794   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      27.389 -12.075   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      28.926 -11.975   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      27.217  -9.413   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      28.754  -9.314   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.142  -8.729   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.996 -10.011   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.605  -8.829   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.750  -7.548   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.245  -7.875   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.051  -6.903   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.710  -7.660   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.384  -6.876   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.170  -7.824   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.672  -7.466   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.990  -8.847   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.486  -9.174   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.291  -8.202   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.346  -9.418   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.752  -8.152   0.000  0.00  0.00           O+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   48                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   45                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   43                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   41                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   39                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34                                                            
CONECT   36   22   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   19   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   15   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   12   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44    9   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    7   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₆O₉

Average Mass

702.9700 Da

Monoisotopic Mass

702.47068 Da

IUPAC Name

(1S,3R,5S,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-8-[(3E,5E)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3Z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0^{3,13}.0^{5,10}.0^{18,24}]pentacosane-12,21-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(OC)\C=C(/C)\C(\C)=C\CC[C@@H]1O[C@]2(C)C[C@H](O)[C@@H]3O[C@]4(C)CC[C@@H]5O[C@H](CC\C=C/C=C)[C@](C)(O)CC[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@@H]1C

InChI Identifier

InChI=1S/C41H66O9/c1-10-11-12-13-17-34-39(5,43)20-18-31-32(46-34)19-21-40(6)36(47-31)24-33-38(50-40)29(42)25-41(7)35(48-33)22-28(4)30(49-41)16-14-15-26(2)27(3)23-37(44-8)45-9/h10-12,15,23,28-38,42-43H,1,13-14,16-22,24-25H2,2-9H3/b12-11-,26-15+,27-23+/t28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41+/m0/s1

InChI Key

HRNWVGKQBDQUKC-FCSBDKPNSA-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
Karenia brevis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Oxane
Monosaccharide
Tertiary alcohol
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	5.97	ChemAxon
pKa (Strongest Acidic)	13.73	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	196.83 m³·mol⁻¹	ChemAxon
Polarizability	82.83 Å³	ChemAxon
Number of Rings	5	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

9414499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11239456

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,5s,7s,8s,10r,12s,13s,15r,18s,20r,21r,24r)-8-[(3e,5e)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosane-12,21-diol (NP0330708)

MOL for NP0330708 ((1s,3r,5s,7s,8s,10r,12s,13s,15r,18s,20r,21r,24r)-8-[(3e,5e)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosane-12,21-diol)

3D MOL for NP0330708 ((1s,3r,5s,7s,8s,10r,12s,13s,15r,18s,20r,21r,24r)-8-[(3e,5e)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosane-12,21-diol)

3D SDF for NP0330708 ((1s,3r,5s,7s,8s,10r,12s,13s,15r,18s,20r,21r,24r)-8-[(3e,5e)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosane-12,21-diol)

3D-SDF for NP0330708 ((1s,3r,5s,7s,8s,10r,12s,13s,15r,18s,20r,21r,24r)-8-[(3e,5e)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosane-12,21-diol)

PDB for NP0330708 ((1s,3r,5s,7s,8s,10r,12s,13s,15r,18s,20r,21r,24r)-8-[(3e,5e)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosane-12,21-diol)

3D PDB for NP0330708 ((1s,3r,5s,7s,8s,10r,12s,13s,15r,18s,20r,21r,24r)-8-[(3e,5e)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosane-12,21-diol)

SMILES for NP0330708 ((1s,3r,5s,7s,8s,10r,12s,13s,15r,18s,20r,21r,24r)-8-[(3e,5e)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosane-12,21-diol)

INCHI for NP0330708 ((1s,3r,5s,7s,8s,10r,12s,13s,15r,18s,20r,21r,24r)-8-[(3e,5e)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosane-12,21-diol)

Structure for NP0330708 ((1s,3r,5s,7s,8s,10r,12s,13s,15r,18s,20r,21r,24r)-8-[(3e,5e)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosane-12,21-diol)

3D Structure for NP0330708 ((1s,3r,5s,7s,8s,10r,12s,13s,15r,18s,20r,21r,24r)-8-[(3e,5e)-7,7-dimethoxy-4,5-dimethylhepta-3,5-dien-1-yl]-20-[(3z)-hexa-3,5-dien-1-yl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosane-12,21-diol)