NP-MRD: Showing NP-Card for FR227244 (NP0005730)

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Record Information

Version

2.0

Created at

2020-12-09 02:53:52 UTC

Updated at

2021-07-15 16:52:49 UTC

NP-MRD ID

NP0005730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FR227244

Provided By

NPAtlas

Description

FR227244 is found in Myrothecium and Striaticonidium cinctum. FR227244 was first documented in 2004 (PMID: 15745112). Based on a literature review very few articles have been published on 1,2,6,6,10,19,22-heptamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁸,²³]Pentacos-14-en-8-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

109115  0  0  0  0            999 V2000
    4.1553   -3.6333    2.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -2.2353    2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -1.6832    3.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.5435    1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.2072    1.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0652   -0.2906    1.4113 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3933    1.0310    1.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3048    1.5206    2.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    2.0883    0.5323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7015    2.3002   -0.8867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7685    2.0875   -1.1702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2791    0.7658   -0.6141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5504   -0.2803   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    0.8393    0.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7707    2.0466    1.4139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1937    2.1666    0.9882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6256    0.9990    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497    0.4260    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838    0.6813    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    1.0406    2.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0976    0.4176    0.8425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7591   -0.4570   -0.3717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6831   -1.6152   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1874   -1.8023   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1198   -2.9129    0.0540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7561   -3.0351   -0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392   -2.0312    0.5224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3102   -1.9378    1.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -0.7629   -0.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6057   -0.9376   -1.5849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1153   -0.7199   -1.4757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7393    0.6352   -0.9403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0839    1.6056   -2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    2.0193    0.5884 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1255    2.7100    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    2.8136   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    0.6248    0.4371 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4517    0.4569    0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -0.1664   -0.9469 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3933   -1.3899   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -1.2601   -0.2757 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2364   -2.4251    0.5367 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5792   -2.1751    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395   -0.9687   -1.4740 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6467   -0.2104   -1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   -0.1083   -2.4334 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2467   -0.8224   -3.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    0.7052   -1.7061 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4291    1.5304   -0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662   -3.8652    2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -3.7380    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -4.3434    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.1012    2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632   -1.0326    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -0.8132    2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    1.3620    3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    0.8488    3.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    2.5826    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    3.0845    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    3.3903   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    1.7701   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    2.9646   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    2.0214   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.0734   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.3238   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -0.1895   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346   -0.0651    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    1.9899    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    2.9335    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    2.3002    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    3.0729    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4808    1.4099    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8564   -0.0087    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081    0.1806   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846   -1.3939    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5720   -0.7965   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3951   -2.1620   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0745   -2.4732   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5959   -3.7676   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3202   -3.0857    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -2.3256    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462   -3.0010    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -1.4334    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2909   -1.5882    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -2.0259   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543   -0.3838   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762   -0.8796   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -1.4728   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391    2.6497   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    1.3266   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    1.4151   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    3.4448    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    3.3448    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    2.0248    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    3.8112   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    2.2540   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    3.0439   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    0.2036   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581   -0.4374   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848   -0.3745    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058   -3.3985    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851   -2.4156    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7160   -1.4872    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9555   -1.8905   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190    0.2509   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    0.6131   -2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764   -1.8041   -3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262    1.2889   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741    2.4665   -1.1066 H   0  0  0  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
  9 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 37  5  1  0  0  0  0
 48 39  1  0  0  0  0
 14  7  1  0  0  0  0
 32 17  1  0  0  0  0
 32 12  1  0  0  0  0
 29 18  1  0  0  0  0
 29 22  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  5 53  1  1  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  9 59  1  1  0  0  0
 10 60  1  0  0  0  0
 10 61  1  0  0  0  0
 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
 14 67  1  1  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 16 70  1  0  0  0  0
 16 71  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 22 74  1  6  0  0  0
 23 75  1  1  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 24 78  1  0  0  0  0
 25 79  1  0  0  0  0
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 27 81  1  1  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
 28 84  1  0  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 36 95  1  0  0  0  0
 36 96  1  0  0  0  0
 36 97  1  0  0  0  0
 37 98  1  6  0  0  0
 39 99  1  6  0  0  0
 41100  1  1  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 43103  1  0  0  0  0
 44104  1  6  0  0  0
 45105  1  0  0  0  0
 46106  1  6  0  0  0
 47107  1  0  0  0  0
 48108  1  6  0  0  0
 49109  1  0  0  0  0
M  END

     RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
    4.1553   -3.6333    2.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -2.2353    2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -1.6832    3.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.5435    1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.2072    1.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0652   -0.2906    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    1.0310    1.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3048    1.5206    2.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    2.0883    0.5323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7015    2.3002   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    2.0875   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    0.7658   -0.6141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5504   -0.2803   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    0.8393    0.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7707    2.0466    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    2.1666    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256    0.9990    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497    0.4260    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838    0.6813    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    1.0406    2.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0976    0.4176    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7591   -0.4570   -0.3717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6831   -1.6152   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1874   -1.8023   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1198   -2.9129    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561   -3.0351   -0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392   -2.0312    0.5224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3102   -1.9378    1.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -0.7629   -0.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6057   -0.9376   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118043D          

109115  0  0  0  0            999 V2000
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    7.1058   -3.3985    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851   -2.4156    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7160   -1.4872    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9555   -1.8905   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190    0.2509   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    0.6131   -2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764   -1.8041   -3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262    1.2889   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741    2.4665   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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 37  5  1  0  0  0  0
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 14  7  1  0  0  0  0
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  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
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  6 55  1  0  0  0  0
  8 56  1  0  0  0  0
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 49109  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])C3=C5C(=O)C([H])([H])[C@]6([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@]([H])(C([H])([H])[H])[C@]56C([H])([H])C([H])([H])[C@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O10/c1-19-18-46-20(2)39-14-13-37(7)22(29(39)24(42)15-23(19)39)9-10-28-36(6)16-25(47-21(3)41)33(35(4,5)27(36)11-12-38(28,37)8)49-34-32(45)31(44)30(43)26(17-40)48-34/h19-20,23,25-28,30-34,40,43-45H,9-18H2,1-8H3/t19-,20+,23+,25+,26-,27+,28+,30-,31+,32-,33-,34-,36-,37-,38-,39-/m0/s1

> <INCHI_KEY>
STRZYEMYWMAPCD-UHFFFAOYSA-N

> <FORMULA>
C39H60O10

> <MOLECULAR_WEIGHT>
688.899

> <EXACT_MASS>
688.418648132

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.87228648457852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7R,8R,10R,11R,18R,19R,22R,23S)-1,2,6,6,10,19,22-heptamethyl-16-oxo-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{18,23}]pentacos-14-en-8-yl acetate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.2133403359999995

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200034664292097

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210419172410582

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083555869474

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
179.86880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7R,8R,10R,11R,18R,19R,22R,23S)-1,2,6,6,10,19,22-heptamethyl-16-oxo-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{18,23}]pentacos-14-en-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
    4.1553   -3.6333    2.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -2.2353    2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -1.6832    3.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.5435    1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.2072    1.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0652   -0.2906    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    1.0310    1.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3048    1.5206    2.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    2.0883    0.5323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7015    2.3002   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    2.0875   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    0.7658   -0.6141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5504   -0.2803   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    0.8393    0.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7707    2.0466    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    2.1666    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256    0.9990    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497    0.4260    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838    0.6813    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    1.0406    2.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0976    0.4176    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7591   -0.4570   -0.3717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6831   -1.6152   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1874   -1.8023   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1198   -2.9129    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561   -3.0351   -0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392   -2.0312    0.5224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3102   -1.9378    1.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -0.7629   -0.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6057   -0.9376   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -0.7199   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    0.6352   -0.9403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0839    1.6056   -2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    2.0193    0.5884 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1255    2.7100    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    2.8136   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    0.6248    0.4371 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4517    0.4569    0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -0.1664   -0.9469 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3933   -1.3899   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -1.2601   -0.2757 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2364   -2.4251    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5792   -2.1751    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395   -0.9687   -1.4740 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6467   -0.2104   -1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   -0.1083   -2.4334 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2467   -0.8224   -3.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    0.7052   -1.7061 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4291    1.5304   -0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662   -3.8652    2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -3.7380    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -4.3434    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.1012    2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632   -1.0326    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -0.8132    2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    1.3620    3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    0.8488    3.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    2.5826    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    3.0845    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    3.3903   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    1.7701   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    2.9646   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    2.0214   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.0734   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.3238   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -0.1895   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346   -0.0651    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    1.9899    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    2.9335    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    2.3002    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    3.0729    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4808    1.4099    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8564   -0.0087    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081    0.1806   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846   -1.3939    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5720   -0.7965   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3951   -2.1620   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0745   -2.4732   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5959   -3.7676   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3202   -3.0857    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -2.3256    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462   -3.0010    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -1.4334    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2909   -1.5882    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -2.0259   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543   -0.3838   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762   -0.8796   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -1.4728   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391    2.6497   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    1.3266   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    1.4151   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    3.4448    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    3.3448    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    2.0248    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    3.8112   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    2.2540   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    3.0439   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    0.2036   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581   -0.4374   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848   -0.3745    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058   -3.3985    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851   -2.4156    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7160   -1.4872    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9555   -1.8905   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190    0.2509   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    0.6131   -2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764   -1.8041   -3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262    1.2889   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741    2.4665   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  6
  9 34  1  0
 34 35  1  1
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 37  5  1  0
 48 39  1  0
 14  7  1  0
 32 17  1  0
 32 12  1  0
 29 18  1  0
 29 22  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  1
  6 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  1
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  1
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  6
 23 75  1  1
 24 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 27 81  1  1
 28 82  1  0
 28 83  1  0
 28 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  0
 31 88  1  0
 33 89  1  0
 33 90  1  0
 33 91  1  0
 35 92  1  0
 35 93  1  0
 35 94  1  0
 36 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  6
 39 99  1  6
 41100  1  1
 42101  1  0
 42102  1  0
 43103  1  0
 44104  1  6
 45105  1  0
 46106  1  6
 47107  1  0
 48108  1  6
 49109  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       4.155  -3.633   2.195  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.673  -2.235   2.407  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.842  -1.683   3.521  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.048  -1.544   1.407  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.568  -0.207   1.562  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.065  -0.291   1.411  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.393   1.031   1.276  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.305   1.521   2.746  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.105   2.088   0.532  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.702   2.300  -0.887  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.769   2.087  -1.170  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.279   0.766  -0.614  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.550  -0.280  -1.377  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.033   0.839   0.852  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.771   2.047   1.414  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.194   2.167   0.988  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.626   0.999   0.156  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.750   0.426   0.447  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.784   0.681   1.488  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.580   1.041   2.651  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.098   0.418   0.843  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.759  -0.457  -0.372  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.683  -1.615  -0.434  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.187  -1.802  -1.855  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.120  -2.913   0.054  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.756  -3.035  -0.128  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.039  -2.031   0.522  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.310  -1.938   1.981  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.300  -0.763  -0.263  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.606  -0.938  -1.585  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.115  -0.720  -1.476  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.739   0.635  -0.940  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.084   1.606  -2.095  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.622   2.019   0.588  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.126   2.710   1.839  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.224   2.814  -0.576  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.100   0.625   0.437  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.452   0.457   0.212  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.790  -0.166  -0.947  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.393  -1.390  -0.606  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.710  -1.260  -0.276  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.236  -2.425   0.537  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.579  -2.175   0.805  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.540  -0.969  -1.474  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.647  -0.210  -1.012  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.797  -0.108  -2.433  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.247  -0.822  -3.498  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.750   0.705  -1.706  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.429   1.530  -0.823  0.00  0.00           O+0
HETATM   50  H   UNK     0       4.966  -3.865   2.931  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.638  -3.738   1.189  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.307  -4.343   2.291  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.803   0.101   2.568  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.863  -1.033   0.640  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.726  -0.813   2.361  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.331   1.362   3.153  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.335   0.849   3.345  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.109   2.583   2.817  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.879   3.084   1.036  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.846   3.390  -1.183  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.293   1.770  -1.646  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.329   2.965  -0.838  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.853   2.021  -2.274  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.537  -0.073  -1.523  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.738  -1.324  -1.096  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.921  -0.190  -2.447  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.435  -0.065   1.378  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.801   1.990   2.544  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.147   2.934   1.187  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.895   2.300   1.830  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.344   3.073   0.366  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.481   1.410   0.515  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.856  -0.009   1.489  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.908   0.181  -1.266  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.585  -1.394   0.176  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.572  -0.797  -2.178  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.395  -2.162  -2.539  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.075  -2.473  -1.823  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.596  -3.768  -0.475  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.320  -3.086   1.136  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.964  -2.326   0.413  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.246  -3.001   2.374  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.443  -1.433   2.458  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.291  -1.588   2.285  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.726  -2.026  -1.868  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.054  -0.384  -2.424  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.776  -0.880  -2.546  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.671  -1.473  -0.826  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.039   2.650  -1.795  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.595   1.327  -3.029  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.186   1.415  -2.280  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.957   3.445   1.618  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.297   3.345   2.214  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.552   2.025   2.577  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.743   3.811  -0.661  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.274   2.254  -1.504  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.264   3.044  -0.265  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.618   0.204  -0.472  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.958  -0.437  -1.611  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.785  -0.375   0.420  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.106  -3.398   0.072  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.685  -2.416   1.499  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.716  -1.487   1.480  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.955  -1.891  -1.946  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.419   0.251  -0.168  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.505   0.613  -2.892  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.376  -1.804  -3.398  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.226   1.289  -2.469  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.474   2.466  -1.107  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   37   53                                             
CONECT    6    5    7   54   55                                             
CONECT    7    6    8    9   14                                             
CONECT    8    7   56   57   58                                             
CONECT    9    7   10   34   59                                             
CONECT   10    9   11   60   61                                             
CONECT   11   10   12   62   63                                             
CONECT   12   11   13   14   32                                             
CONECT   13   12   64   65   66                                             
CONECT   14   12   15    7   67                                             
CONECT   15   14   16   68   69                                             
CONECT   16   15   17   70   71                                             
CONECT   17   16   18   32                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   72   73                                             
CONECT   22   21   23   29   74                                             
CONECT   23   22   24   25   75                                             
CONECT   24   23   76   77   78                                             
CONECT   25   23   26   79   80                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29   81                                             
CONECT   28   27   82   83   84                                             
CONECT   29   27   30   18   22                                             
CONECT   30   29   31   85   86                                             
CONECT   31   30   32   87   88                                             
CONECT   32   31   33   17   12                                             
CONECT   33   32   89   90   91                                             
CONECT   34    9   35   36   37                                             
CONECT   35   34   92   93   94                                             
CONECT   36   34   95   96   97                                             
CONECT   37   34   38    5   98                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   48   99                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   44  100                                             
CONECT   42   41   43  101  102                                             
CONECT   43   42  103                                                       
CONECT   44   41   45   46  104                                             
CONECT   45   44  105                                                       
CONECT   46   44   47   48  106                                             
CONECT   47   46  107                                                       
CONECT   48   46   49   39  108                                             
CONECT   49   48  109                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   39                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  230    0
END

RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
    4.1553   -3.6333    2.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -2.2353    2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -1.6832    3.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.5435    1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.2072    1.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0652   -0.2906    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    1.0310    1.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3048    1.5206    2.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    2.0883    0.5323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7015    2.3002   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7707    2.0466    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1,2,6,6,10,19,22-Heptamethyl-16-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0,.0,.0,.0,]pentacos-14-en-8-yl acetic acid	Generator

Chemical Formula

C₃₉H₆₀O₁₀

Average Mass

688.8990 Da

Monoisotopic Mass

688.41865 Da

IUPAC Name

(1R,2S,5S,7R,8R,10R,11R,18R,19R,22R,23S)-1,2,6,6,10,19,22-heptamethyl-16-oxo-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-21-oxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{18,23}]pentacos-14-en-8-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1COC(C)C23CCC4(C)C(CCC5C6(C)CC(OC(C)=O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC45C)=C2C(=O)CC13

InChI Identifier

InChI=1S/C39H60O10/c1-19-18-46-20(2)39-14-13-37(7)22(29(39)24(42)15-23(19)39)9-10-28-36(6)16-25(47-21(3)41)33(35(4,5)27(36)11-12-38(28,37)8)49-34-32(45)31(44)30(43)26(17-40)48-34/h19-20,23,25-28,30-34,40,43-45H,9-18H2,1-8H3

InChI Key

STRZYEMYWMAPCD-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Myrothecium	NPAtlas	15745112
Striaticonidium cinctum	LOTUS Database	35616633

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	3.27	ALOGPS
logP	3.21	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	179.87 m³·mol⁻¹	ChemAxon
Polarizability	75.87 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018590

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444397

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588270

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kobayashi M, Kanasaki R, Ezaki M, Sakamoto K, Takase S, Fujie A, Hino M, Hori Y: FR227244, a novel antifungal antibiotic from Myrothecium cinctum No. 002 Taxonomy, fermentation, isolation and physico-chemical properties. J Antibiot (Tokyo). 2004 Dec;57(12):780-7. doi: 10.7164/antibiotics.57.780. [PubMed:15745112 ]

Showing NP-Card for FR227244 (NP0005730)

MOL for NP0005730 (FR227244)

3D MOL for NP0005730 (FR227244)

3D SDF for NP0005730 (FR227244)

3D-SDF for NP0005730 (FR227244)

PDB for NP0005730 (FR227244)

3D PDB for NP0005730 (FR227244)

SMILES for NP0005730 (FR227244)

INCHI for NP0005730 (FR227244)

Structure for NP0005730 (FR227244)

3D Structure for NP0005730 (FR227244)