NP-MRD: Showing NP-Card for 12-O-(2-methyl)butyrylphorbol-13-tiglate (NP0043372)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-21 00:47:52 UTC

Updated at

2021-06-30 00:19:01 UTC

NP-MRD ID

NP0043372

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-O-(2-methyl)butyrylphorbol-13-tiglate

Provided By

JEOL Database JEOL Logo

Description

12-O-(2-methyl)butyrylphorbol-13-tiglate is found in Croton tiglium. It was first documented in 2013 (Zhang, X. -L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102473D          

 80 83  0  0  0  0            999 V2000
   -5.5029    4.4071    1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    3.7027    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    2.4970    1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574    1.5774    2.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    2.0379    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    2.6247    0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    0.8862    1.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.2668    1.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1428   -0.4606    0.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5430   -1.8182    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685   -2.0261    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -1.1744    0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -3.4787    0.9045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3041   -3.5611    2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -4.0489    0.1531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0766   -4.1455   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.5114   -0.9856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5499   -0.8866   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.7977   -0.9652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0541    1.9150   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    0.9444    0.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5489    2.0364    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    2.0448    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523    3.1553    0.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9179    3.9937   -0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    1.0289   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3658    0.1536   -1.6386 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1340   -1.0880   -0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -0.2402   -3.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -0.7675   -3.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -0.0103   -4.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.4117   -5.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.6085   -3.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    0.9183   -2.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4132    1.0014    1.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0741   -0.1960    2.4359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7864   -1.5214    2.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.1253    3.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1845    4.5455    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0438    3.8807    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    5.3962    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    4.2683    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172    1.4450    3.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235    1.9412    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390    0.5958    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    0.0535   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -4.0652    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -3.1434    2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883   -2.9971    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   -4.6002    2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400   -5.0534    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -3.4344    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152   -3.1587   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -4.7686   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -4.5962   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -1.3574   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -0.0319   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -1.2822   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -1.6840   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    2.1423   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.0309    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    2.8531    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    2.7472    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    3.7690    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    4.3024   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    1.5903   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    0.3914   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -1.5791   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -0.1382   -6.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -1.4949   -5.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411    0.0790   -5.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    0.9540   -3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    1.9941   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    1.9952    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -2.3135    2.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -1.4823    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -1.8280    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.5855    4.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    1.1352    3.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    0.0572    4.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0  0  0  0
 26 23  1  0  0  0  0
  9 10  1  0  0  0  0
 19 21  1  0  0  0  0
 34 73  1  6  0  0  0
 21 22  1  0  0  0  0
 19 20  1  6  0  0  0
 34 33  1  0  0  0  0
  8  7  1  1  0  0  0
 33 31  2  0  0  0  0
 35 74  1  1  0  0  0
 31 29  1  0  0  0  0
 36 37  1  1  0  0  0
 29 27  1  0  0  0  0
 36 38  1  0  0  0  0
 34 19  1  0  0  0  0
 23 24  1  0  0  0  0
 31 32  1  0  0  0  0
 24 25  1  0  0  0  0
 27 26  1  0  0  0  0
 17 18  1  0  0  0  0
 29 30  2  0  0  0  0
 10 11  1  0  0  0  0
 19 17  1  0  0  0  0
 11 13  1  0  0  0  0
 27 28  1  1  0  0  0
 13 15  1  0  0  0  0
 21 35  1  0  0  0  0
 15 16  1  0  0  0  0
 21 61  1  1  0  0  0
 11 12  2  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
  9 17  1  0  0  0  0
  7  5  1  0  0  0  0
 35  8  1  0  0  0  0
  5  3  1  0  0  0  0
 36 35  1  0  0  0  0
  3  2  2  0  0  0  0
  8 36  1  0  0  0  0
  3  4  1  0  0  0  0
 27 34  1  0  0  0  0
  5  6  2  0  0  0  0
  2  1  1  0  0  0  0
 22 62  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 17 56  1  1  0  0  0
 33 72  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 28 68  1  0  0  0  0
  9 46  1  6  0  0  0
 20 60  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 13 47  1  1  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
  2 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -5.5029    4.4071    1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    3.7027    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    2.4970    1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574    1.5774    2.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    2.0379    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    2.6247    0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    0.8862    1.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.2668    1.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1428   -0.4606    0.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5430   -1.8182    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685   -2.0261    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -1.1744    0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -3.4787    0.9045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3041   -3.5611    2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -4.0489    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -4.1455   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.5114   -0.9856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5499   -0.8866   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.7977   -0.9652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0541    1.9150   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    0.9444    0.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5489    2.0364    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    2.0448    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523    3.1553    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    3.9937   -0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    1.0289   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    0.1536   -1.6386 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1340   -1.0880   -0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -0.2402   -3.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -0.7675   -3.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -0.0103   -4.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.4117   -5.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.6085   -3.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    0.9183   -2.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4132    1.0014    1.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0741   -0.1960    2.4359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7864   -1.5214    2.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.1253    3.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1845    4.5455    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0438    3.8807    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    5.3962    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    4.2683    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172    1.4450    3.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235    1.9412    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390    0.5958    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    0.0535   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -4.0652    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -3.1434    2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883   -2.9971    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   -4.6002    2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400   -5.0534    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -3.4344    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152   -3.1587   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -4.7686   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -4.5962   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -1.3574   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -0.0319   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -1.2822   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -1.6840   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    2.1423   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.0309    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    2.8531    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    2.7472    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    3.7690    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    4.3024   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    1.5903   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    0.3914   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -1.5791   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -0.1382   -6.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -1.4949   -5.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411    0.0790   -5.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    0.9540   -3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    1.9941   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    1.9952    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -2.3135    2.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -1.4823    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -1.8280    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.5855    4.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    1.1352    3.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    0.0572    4.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0
 26 23  1  0
  9 10  1  0
 19 21  1  0
 34 73  1  6
 21 22  1  0
 19 20  1  6
 34 33  1  0
  8  7  1  1
 33 31  2  0
 35 74  1  1
 31 29  1  0
 36 37  1  1
 29 27  1  0
 36 38  1  0
 34 19  1  0
 23 24  1  0
 31 32  1  0
 24 25  1  0
 27 26  1  0
 17 18  1  0
 29 30  2  0
 10 11  1  0
 19 17  1  0
 11 13  1  0
 27 28  1  1
 13 15  1  0
 21 35  1  0
 15 16  1  0
 21 61  1  1
 11 12  2  0
  8  9  1  0
 13 14  1  0
  9 17  1  0
  7  5  1  0
 35  8  1  0
  5  3  1  0
 36 35  1  0
  3  2  2  0
  8 36  1  0
  3  4  1  0
 27 34  1  0
  5  6  2  0
  2  1  1  0
 22 62  1  0
 26 66  1  0
 26 67  1  0
 17 56  1  1
 33 72  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 28 68  1  0
  9 46  1  6
 20 60  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 13 47  1  1
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END


  Mrv1652306212102473D          

 80 83  0  0  0  0            999 V2000
   -5.5029    4.4071    1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    3.7027    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    2.4970    1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574    1.5774    2.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    2.0379    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    2.6247    0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    0.8862    1.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.2668    1.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1428   -0.4606    0.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5430   -1.8182    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685   -2.0261    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -1.1744    0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -3.4787    0.9045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3041   -3.5611    2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -4.0489    0.1531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0766   -4.1455   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.5114   -0.9856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5499   -0.8866   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.7977   -0.9652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0541    1.9150   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    0.9444    0.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5489    2.0364    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    2.0448    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523    3.1553    0.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9179    3.9937   -0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    1.0289   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3658    0.1536   -1.6386 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1340   -1.0880   -0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -0.2402   -3.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -0.7675   -3.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -0.0103   -4.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.4117   -5.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.6085   -3.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    0.9183   -2.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4132    1.0014    1.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0741   -0.1960    2.4359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7864   -1.5214    2.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.1253    3.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1845    4.5455    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0438    3.8807    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    5.3962    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    4.2683    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172    1.4450    3.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235    1.9412    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390    0.5958    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    0.0535   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -4.0652    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -3.1434    2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883   -2.9971    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   -4.6002    2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400   -5.0534    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -3.4344    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152   -3.1587   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -4.7686   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -4.5962   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -1.3574   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -0.0319   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -1.2822   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -1.6840   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    2.1423   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.0309    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    2.8531    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    2.7472    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    3.7690    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    4.3024   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    1.5903   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    0.3914   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -1.5791   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -0.1382   -6.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -1.4949   -5.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411    0.0790   -5.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    0.9540   -3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    1.9941   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    1.9952    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -2.3135    2.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -1.4823    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -1.8280    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.5855    4.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    1.1352    3.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    0.0572    4.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0  0  0  0
 26 23  1  0  0  0  0
  9 10  1  0  0  0  0
 19 21  1  0  0  0  0
 34 73  1  6  0  0  0
 21 22  1  0  0  0  0
 19 20  1  6  0  0  0
 34 33  1  0  0  0  0
  8  7  1  1  0  0  0
 33 31  2  0  0  0  0
 35 74  1  1  0  0  0
 31 29  1  0  0  0  0
 36 37  1  1  0  0  0
 29 27  1  0  0  0  0
 36 38  1  0  0  0  0
 34 19  1  0  0  0  0
 23 24  1  0  0  0  0
 31 32  1  0  0  0  0
 24 25  1  0  0  0  0
 27 26  1  0  0  0  0
 17 18  1  0  0  0  0
 29 30  2  0  0  0  0
 10 11  1  0  0  0  0
 19 17  1  0  0  0  0
 11 13  1  0  0  0  0
 27 28  1  1  0  0  0
 13 15  1  0  0  0  0
 21 35  1  0  0  0  0
 15 16  1  0  0  0  0
 21 61  1  1  0  0  0
 11 12  2  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
  9 17  1  0  0  0  0
  7  5  1  0  0  0  0
 35  8  1  0  0  0  0
  5  3  1  0  0  0  0
 36 35  1  0  0  0  0
  3  2  2  0  0  0  0
  8 36  1  0  0  0  0
  3  4  1  0  0  0  0
 27 34  1  0  0  0  0
  5  6  2  0  0  0  0
  2  1  1  0  0  0  0
 22 62  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 17 56  1  1  0  0  0
 33 72  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 28 68  1  0  0  0  0
  9 46  1  6  0  0  0
 20 60  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 13 47  1  1  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
  2 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])([C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@@]2(O[H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h10-12,15,18,20-22,24,31,35-36H,9,13-14H2,1-8H3/b16-10+/t15-,18+,20-,21+,22+,24+,28+,29+,30+/m0/s1

> <INCHI_KEY>
DLQKPYHIZBVQDA-LHVIFLJZSA-N

> <FORMULA>
C30H42O8

> <MOLECULAR_WEIGHT>
530.658

> <EXACT_MASS>
530.287968312

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.511928323029544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-{[(2S)-2-methylbutanoyl]oxy}-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.5612706909999994

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933225139067229

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.570370208836678

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7316135467278873

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
142.5611

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-{[(2S)-2-methylbutanoyl]oxy}-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -5.5029    4.4071    1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    3.7027    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    2.4970    1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574    1.5774    2.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    2.0379    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    2.6247    0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    0.8862    1.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.2668    1.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1428   -0.4606    0.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5430   -1.8182    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685   -2.0261    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -1.1744    0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -3.4787    0.9045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3041   -3.5611    2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -4.0489    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -4.1455   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.5114   -0.9856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5499   -0.8866   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.7977   -0.9652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0541    1.9150   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    0.9444    0.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5489    2.0364    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    2.0448    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523    3.1553    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    3.9937   -0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    1.0289   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    0.1536   -1.6386 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1340   -1.0880   -0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -0.2402   -3.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -0.7675   -3.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -0.0103   -4.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.4117   -5.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.6085   -3.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    0.9183   -2.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4132    1.0014    1.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0741   -0.1960    2.4359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7864   -1.5214    2.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.1253    3.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1845    4.5455    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0438    3.8807    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    5.3962    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    4.2683    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172    1.4450    3.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235    1.9412    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390    0.5958    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    0.0535   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -4.0652    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -3.1434    2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883   -2.9971    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   -4.6002    2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400   -5.0534    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -3.4344    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152   -3.1587   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -4.7686   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -4.5962   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -1.3574   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -0.0319   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -1.2822   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -1.6840   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    2.1423   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.0309    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    2.8531    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    2.7472    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    3.7690    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    4.3024   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    1.5903   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    0.3914   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -1.5791   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -0.1382   -6.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -1.4949   -5.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411    0.0790   -5.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    0.9540   -3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    1.9941   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    1.9952    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -2.3135    2.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -1.4823    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -1.8280    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.5855    4.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    1.1352    3.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    0.0572    4.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0
 26 23  1  0
  9 10  1  0
 19 21  1  0
 34 73  1  6
 21 22  1  0
 19 20  1  6
 34 33  1  0
  8  7  1  1
 33 31  2  0
 35 74  1  1
 31 29  1  0
 36 37  1  1
 29 27  1  0
 36 38  1  0
 34 19  1  0
 23 24  1  0
 31 32  1  0
 24 25  1  0
 27 26  1  0
 17 18  1  0
 29 30  2  0
 10 11  1  0
 19 17  1  0
 11 13  1  0
 27 28  1  1
 13 15  1  0
 21 35  1  0
 15 16  1  0
 21 61  1  1
 11 12  2  0
  8  9  1  0
 13 14  1  0
  9 17  1  0
  7  5  1  0
 35  8  1  0
  5  3  1  0
 36 35  1  0
  3  2  2  0
  8 36  1  0
  3  4  1  0
 27 34  1  0
  5  6  2  0
  2  1  1  0
 22 62  1  0
 26 66  1  0
 26 67  1  0
 17 56  1  1
 33 72  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 28 68  1  0
  9 46  1  6
 20 60  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 13 47  1  1
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.503   4.407   1.993  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.267   3.703   1.533  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.805   2.497   1.922  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.457   1.577   2.911  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.529   2.038   1.291  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.937   2.625   0.395  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.095   0.886   1.867  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.891   0.267   1.332  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.143  -0.461   0.020  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.543  -1.818   0.313  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.869  -2.026   0.536  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.744  -1.174   0.474  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.106  -3.479   0.905  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.304  -3.561   2.415  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.316  -4.049   0.153  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.077  -4.146  -1.348  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.045  -0.511  -0.986  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.550  -0.887  -2.356  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.906   0.798  -0.965  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.054   1.915  -1.299  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.504   0.944   0.493  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.549   2.036   0.663  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.794   2.045   0.136  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.752   3.155   0.491  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.918   3.994  -0.641  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.364   1.029  -0.858  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.366   0.154  -1.639  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.134  -1.088  -0.964  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.885  -0.240  -3.014  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.969  -0.768  -3.224  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.873  -0.010  -4.063  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.061  -0.412  -5.472  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.852   0.609  -3.461  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.076   0.918  -2.001  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.413   1.001   1.546  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.074  -0.196   2.436  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.786  -1.521   2.320  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.270   0.125   3.878  0.00  0.00           C+0
HETATM   39  H   UNK     0      -6.184   4.545   1.148  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.044   3.881   2.781  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.237   5.396   2.380  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.700   4.268   0.791  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.817   1.445   3.789  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.423   1.941   3.266  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.639   0.596   2.461  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.963   0.054  -0.499  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.218  -4.065   0.634  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.441  -3.143   2.945  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.188  -2.997   2.733  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.428  -4.600   2.737  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.540  -5.053   0.532  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.206  -3.434   0.333  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.915  -3.159  -1.793  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.203  -4.769  -1.567  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.945  -4.596  -1.839  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.685  -1.357  -0.717  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.041  -0.032  -2.831  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.216  -1.282  -3.026  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.296  -1.684  -2.262  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.547   2.142  -0.559  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.058   0.031   0.723  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.269   2.853   1.328  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.727   2.747   0.776  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.396   3.769   1.325  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.030   4.302  -0.891  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.957   1.590  -1.593  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.073   0.391  -0.314  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.979  -1.579  -0.993  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.194  -0.138  -6.083  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.197  -1.495  -5.548  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.941   0.079  -5.898  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.967   0.954  -3.982  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.316   1.994  -2.061  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.320   1.995   1.975  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.177  -2.313   2.769  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.739  -1.482   2.860  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.005  -1.828   1.299  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.012  -0.586   4.256  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.676   1.135   3.998  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.625   0.057   4.505  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1   42                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   43   44   45                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7    9   35   36                                             
CONECT    9   10    8   17   46                                             
CONECT   10    9   11                                                       
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   15   14   47                                             
CONECT   14   13   48   49   50                                             
CONECT   15   13   16   51   52                                             
CONECT   16   15   53   54   55                                             
CONECT   17   18   19    9   56                                             
CONECT   18   17   57   58   59                                             
CONECT   19   21   20   34   17                                             
CONECT   20   19   60                                                       
CONECT   21   19   22   35   61                                             
CONECT   22   23   21   62                                                  
CONECT   23   22   26   24                                                  
CONECT   24   23   25   63   64                                             
CONECT   25   24   65                                                       
CONECT   26   23   27   66   67                                             
CONECT   27   29   26   28   34                                             
CONECT   28   27   68                                                       
CONECT   29   31   27   30                                                  
CONECT   30   29                                                            
CONECT   31   33   29   32                                                  
CONECT   32   31   69   70   71                                             
CONECT   33   34   31   72                                                  
CONECT   34   73   33   19   27                                             
CONECT   35   74   21    8   36                                             
CONECT   36   37   38   35    8                                             
CONECT   37   36   75   76   77                                             
CONECT   38   36   78   79   80                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    9                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -5.5029    4.4071    1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    3.7027    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    2.4970    1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574    1.5774    2.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    2.0379    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    2.6247    0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    0.8862    1.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.2668    1.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1428   -0.4606    0.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5430   -1.8182    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685   -2.0261    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -1.1744    0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -3.4787    0.9045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3041   -3.5611    2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -4.0489    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -4.1455   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.5114   -0.9856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5499   -0.8866   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.7977   -0.9652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0541    1.9150   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    0.9444    0.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5489    2.0364    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    2.0448    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523    3.1553    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    3.9937   -0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    1.0289   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    0.1536   -1.6386 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1340   -1.0880   -0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -0.2402   -3.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -0.7675   -3.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -0.0103   -4.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.4117   -5.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.6085   -3.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    0.9183   -2.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4132    1.0014    1.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0741   -0.1960    2.4359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7864   -1.5214    2.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.1253    3.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1845    4.5455    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0438    3.8807    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    5.3962    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    4.2683    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172    1.4450    3.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235    1.9412    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390    0.5958    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    0.0535   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -4.0652    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -3.1434    2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883   -2.9971    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   -4.6002    2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400   -5.0534    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -3.4344    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152   -3.1587   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -4.7686   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -4.5962   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -1.3574   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -0.0319   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -1.2822   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -1.6840   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    2.1423   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.0309    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    2.8531    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    2.7472    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    3.7690    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    4.3024   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    1.5903   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    0.3914   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -1.5791   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -0.1382   -6.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -1.4949   -5.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411    0.0790   -5.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    0.9540   -3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    1.9941   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    1.9952    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -2.3135    2.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -1.4823    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -1.8280    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.5855    4.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    1.1352    3.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    0.0572    4.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0
 26 23  1  0
  9 10  1  0
 19 21  1  0
 34 73  1  6
 21 22  1  0
 19 20  1  6
 34 33  1  0
  8  7  1  1
 33 31  2  0
 35 74  1  1
 31 29  1  0
 36 37  1  1
 29 27  1  0
 36 38  1  0
 34 19  1  0
 23 24  1  0
 31 32  1  0
 24 25  1  0
 27 26  1  0
 17 18  1  0
 29 30  2  0
 10 11  1  0
 19 17  1  0
 11 13  1  0
 27 28  1  1
 13 15  1  0
 21 35  1  0
 15 16  1  0
 21 61  1  1
 11 12  2  0
  8  9  1  0
 13 14  1  0
  9 17  1  0
  7  5  1  0
 35  8  1  0
  5  3  1  0
 36 35  1  0
  3  2  2  0
  8 36  1  0
  3  4  1  0
 27 34  1  0
  5  6  2  0
  2  1  1  0
 22 62  1  0
 26 66  1  0
 26 67  1  0
 17 56  1  1
 33 72  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 28 68  1  0
  9 46  1  6
 20 60  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 13 47  1  1
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₈

Average Mass

530.6580 Da

Monoisotopic Mass

530.28797 Da

IUPAC Name

(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-{[(2S)-2-methylbutanoyl]oxy}-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])([C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@@]2(O[H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h10-12,15,18,20-22,24,31,35-36H,9,13-14H2,1-8H3/b16-10+/t15-,18+,20-,21+,22+,24+,28+,29+,30+/m0/s1

InChI Key

DLQKPYHIZBVQDA-LHVIFLJZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Croton tiglium	JEOL database	Zhang, X. -L., et al, J. Nat. Prod. 76, 858 (2013)

Chemical Taxonomy

Classification

Not classified

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	3.33	ALOGPS
logP	3.56	ChemAxon
logS	-4.4	ALOGPS
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	8	ChemAxon
Refractivity	142.56 m³·mol⁻¹	ChemAxon
Polarizability	58.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Zhang, X. -L., et al. (2013). Zhang, X. -L., et al, J. Nat. Prod. 76, 858 (2013). J. Nat. Prod..

Showing NP-Card for 12-O-(2-methyl)butyrylphorbol-13-tiglate (NP0043372)

MOL for NP0043372 (12-O-(2-methyl)butyrylphorbol-13-tiglate)

3D MOL for NP0043372 (12-O-(2-methyl)butyrylphorbol-13-tiglate)

3D SDF for NP0043372 (12-O-(2-methyl)butyrylphorbol-13-tiglate)

3D-SDF for NP0043372 (12-O-(2-methyl)butyrylphorbol-13-tiglate)

PDB for NP0043372 (12-O-(2-methyl)butyrylphorbol-13-tiglate)

3D PDB for NP0043372 (12-O-(2-methyl)butyrylphorbol-13-tiglate)

SMILES for NP0043372 (12-O-(2-methyl)butyrylphorbol-13-tiglate)

INCHI for NP0043372 (12-O-(2-methyl)butyrylphorbol-13-tiglate)

Structure for NP0043372 (12-O-(2-methyl)butyrylphorbol-13-tiglate)

3D Structure for NP0043372 (12-O-(2-methyl)butyrylphorbol-13-tiglate)