NP-MRD: Showing NP-Card for (1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate (NP0163729)

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Record Information

Version

2.0

Created at

2022-09-02 22:26:56 UTC

Updated at

2022-09-02 22:26:56 UTC

NP-MRD ID

NP0163729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate

Description

Isoterracinolide A belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. (1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate is found in Euphorbia terracina. Based on a literature review very few articles have been published on Isoterracinolide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200262D          

 57 60  0  0  1  0            999 V2000
    5.3164    2.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    1.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    1.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5288   -0.1809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8871    0.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037    0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508   -1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699   -1.9498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1054   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116   -2.6930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7413   -3.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640   -2.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571   -2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285   -3.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -2.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8909   -3.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -3.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -2.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4066   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -3.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -4.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -4.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -2.1255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3815   -1.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -1.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -0.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5942    0.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417    0.4396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7772    1.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354    1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581    1.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    3.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -0.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1706   -0.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351   -1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -2.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578   -1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160   -0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032   -1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223   -2.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -1.7286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  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  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 47 57  1  0  0  0  0
 57 32  1  6  0  0  0
 23 57  1  0  0  0  0
M  END

     RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
   -3.0738    2.0885    3.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572    1.0014    3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    0.3291    3.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    0.7333    1.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -0.2576    1.0299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1233   -1.3739    0.7379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9726   -1.2750   -0.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061   -1.1497   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9129   -1.0751   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9253   -1.1078    0.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -2.7980    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -3.5848    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194   -3.0386    2.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -3.3646   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -3.1137   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -3.2133    0.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6888   -2.9615    2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -2.6552   -0.0658 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7726   -3.4200    0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -4.3958   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -5.1209    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578   -4.6652   -1.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876   -1.2589    0.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1946   -0.8917    1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -1.1677   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -0.1057   -1.3900 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3907    1.1292   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -0.4486   -2.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -1.4884   -3.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759   -1.6418   -4.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361   -2.2358   -3.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    0.2109   -1.7034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1360    1.5359   -2.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    2.3449   -2.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467    3.3536   -3.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    2.1670   -2.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    2.5199   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    1.4214    0.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9060    2.1370    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    0.4925   -0.1872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7922    1.4081   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162    1.4873   -1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    0.7354   -2.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153    2.4940   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6335    2.3766   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815    2.4844   -3.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    0.9086    0.2967 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6869    1.8646    0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    2.2764    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    1.6427    2.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    3.3864    1.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    4.0391    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    5.0653    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610    5.4855    2.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    4.8401    3.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    3.7952    3.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -0.1678   -0.5622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6774    3.0935    3.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385    2.0240    3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    1.8865    4.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.7262    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -1.3348    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -1.3798   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8132   -1.7529   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3189   -0.0672   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324   -3.1751    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -3.5424   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -4.6466    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -2.2541    3.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -4.0644    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -3.1495    3.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -4.0381   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -2.8049   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -4.3549    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252   -1.9772    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -3.7936    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -3.0319    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -2.9231   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -5.7729    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -5.7016   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -4.3836    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -1.0360    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -0.8953    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -2.0899   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    1.2519    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    1.0101   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    2.0274   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.6728   -5.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -2.4107   -5.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   -1.8143   -4.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -0.4173   -2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    1.1478   -2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560    2.9015   -3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    3.3971   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    2.9331   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    2.9124    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -0.1455   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    3.4928   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7455    3.3567   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6462    0.3914    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    3.7704   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4108    3.2931    4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -0.6379   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47105  1  1
 52106  1  0
 53107  1  0
 54108  1  0
 55109  1  0
 56110  1  0
 57111  1  6
M  END


  Mrv1652309032200262D          

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    3.1058    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -0.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5942    0.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7772    1.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8482    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    3.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -0.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1706   -0.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1032   -1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223   -2.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -1.7286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 33 34  1  0  0  0  0
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  5 40  1  0  0  0  0
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 44 46  1  0  0  0  0
 38 47  1  0  0  0  0
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 49 50  2  0  0  0  0
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 51 52  2  0  0  0  0
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 53 54  2  0  0  0  0
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 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 47 57  1  0  0  0  0
 57 32  1  6  0  0  0
 23 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0163729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)\C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@@H]3OC(=O)CC[C@]1(O)[C@H](OC(=O)C1=CC=CC=C1)[C@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C41H54O16/c1-21(2)36(47)56-35-30(51-23(4)42)34(53-25(6)44)38(8,9)18-16-22(3)31(52-24(5)43)41(50)20-39(10,57-26(7)45)32-29(41)33(40(35,49)19-17-28(46)54-32)55-37(48)27-14-12-11-13-15-27/h11-16,18,21-22,29-35,49-50H,17,19-20H2,1-10H3/b18-16-/t22-,29+,30-,31-,32+,33+,34+,35+,39+,40-,41+/m0/s1

> <INCHI_KEY>
RQFYCDKVNJQUSN-HVOLZLKYSA-N

> <FORMULA>
C41H54O16

> <MOLECULAR_WEIGHT>
802.867

> <EXACT_MASS>
802.341185659

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
80.86033273322215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4S,6Z,8S,9S,10R,12R,13R,18R,19S)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0^{13,19}]nonadec-6-en-18-yl benzoate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.222382243999999

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42392598795248

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.636643448449338

> <JCHEM_PKA_STRONGEST_BASIC>
-3.535636728792931

> <JCHEM_POLAR_SURFACE_AREA>
224.55999999999995

> <JCHEM_REFRACTIVITY>
195.5313

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4S,6Z,8S,9S,10R,12R,13R,18R,19S)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0^{13,19}]nonadec-6-en-18-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       9.924   4.982   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.133   2.953   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.598   2.839   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.122   2.322   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.454   0.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.321  -0.338   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.989   1.049   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.525   1.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.194   2.551   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.392  -0.109   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.856  -0.223   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.477   1.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.260   0.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.602  -2.138   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.933  -3.525   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.397  -3.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.530  -2.367   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.728  -5.027   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.717  -5.658   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.253  -5.543   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.800  -4.798   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.120  -6.816   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.314  -4.499   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.130  -5.806   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.537  -5.829   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.032  -5.500   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.492  -5.491   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.863  -7.031   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.452  -7.649   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.211  -6.737   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.283  -9.180   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.880  -3.968   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.445  -3.407   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.827  -1.997   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.287  -2.029   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.387  -0.563   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.798   0.056   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.249  -0.567   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.709   0.876   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.918   0.821   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.051   2.093   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.719   3.480   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.255   3.595   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.852   4.753   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.317   4.639   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.521   6.140   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.116  -1.839   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.652  -1.725   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.519  -2.998   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.850  -4.385   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.055  -2.883   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.723  -1.496   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.259  -1.382   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.126  -2.654   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.457  -4.041   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.922  -4.156   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.447  -3.227   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   25   57                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   32                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   33   57                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   47                                             
CONECT   39   38                                                            
CONECT   40   38    5   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   38   48   57                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51                                                       
CONECT   57   47   32   23                                                  
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₄O₁₆

Average Mass

802.8670 Da

Monoisotopic Mass

802.34119 Da

IUPAC Name

(1S,2R,3S,4S,6Z,8S,9S,10R,12R,13R,18R,19S)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0^{13,19}]nonadec-6-en-18-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)\C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@@H]3OC(=O)CC[C@]1(O)[C@H](OC(=O)C1=CC=CC=C1)[C@H]23

InChI Identifier

InChI=1S/C41H54O16/c1-21(2)36(47)56-35-30(51-23(4)42)34(53-25(6)44)38(8,9)18-16-22(3)31(52-24(5)43)41(50)20-39(10,57-26(7)45)32-29(41)33(40(35,49)19-17-28(46)54-32)55-37(48)27-14-12-11-13-15-27/h11-16,18,21-22,29-35,49-50H,17,19-20H2,1-10H3/b18-16-/t22-,29+,30-,31-,32+,33+,34+,35+,39+,40-,41+/m0/s1

InChI Key

RQFYCDKVNJQUSN-HVOLZLKYSA-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
Euphorbia terracina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Tertiary alcohol
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.99	ALOGPS
logP	3.22	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	224.56 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	195.53 m³·mol⁻¹	ChemAxon
Polarizability	80.86 Å³	ChemAxon
Number of Rings	4	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

8828278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22864825

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate (NP0163729)

MOL for NP0163729 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

3D MOL for NP0163729 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

3D SDF for NP0163729 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

3D-SDF for NP0163729 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

PDB for NP0163729 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

3D PDB for NP0163729 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

SMILES for NP0163729 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

INCHI for NP0163729 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

Structure for NP0163729 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

3D Structure for NP0163729 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-2-[(2-methylpropanoyl)oxy]-15-oxo-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)