NP-MRD: Showing NP-Card for 17-Methoxycochlioquinone A (NP0005207)

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Record Information

Version

2.0

Created at

2020-12-09 02:31:14 UTC

Updated at

2021-07-15 16:51:21 UTC

NP-MRD ID

NP0005207

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-Methoxycochlioquinone A

Provided By

NPAtlas

Description

17-Methoxycochlioquinone A is found in Bipolaris and Pyrenophora nisikadoi. Based on a literature review very few articles have been published on (2S,3R,4S)-2-[(2R,4aR,4bS,5S,10aR,12aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118013D          

 86 89  0  0  0  0            999 V2000
   -7.1552   -0.0851    2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9323    0.7567    2.3085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7622    0.0079    1.5871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6368    1.0359    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752   -0.2939    0.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4543    0.8762   -0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7058    1.2314   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9551    2.4715   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6727    0.4780   -0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204   -1.3422   -0.5766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1765   -1.3287   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -1.1349   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -0.7033   -1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062   -0.4387   -2.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    0.7576   -3.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -0.5216   -2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6804   -1.3389    2.3715 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.3549    0.1272    1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651    1.4640    0.9673 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7748    1.9143    0.7862 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.5462    1.0386   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266    1.8117    2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    1.7030   -0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2400    0.3952   -0.9213 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6192   -0.6345   -0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1513   -0.6602    0.0296 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3966   -0.5766   -1.2596 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3832   -1.8352    1.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4303   -0.0987    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0587    0.4090    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1506    1.6236    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410    1.0921    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8936    0.6564    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    1.1731    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4491   -2.8857   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -1.9921    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -3.1950    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913   -2.0014    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.8171    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    0.6148    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189    2.0339    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191    3.4750   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072    3.5863    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186    4.0528    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625   -0.0540    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    1.3124   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3090    1.3440   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
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   -4.7622    0.0079    1.5871 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6475   -3.6879    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -2.8857   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -1.9921    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -3.1950    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913   -2.0014    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.8171    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    0.6148    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189    2.0339    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191    3.4750   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072    3.5863    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186    4.0528    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625   -0.0540    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    1.3124   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520    1.2371   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073    0.9398    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    2.1727    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    2.4047   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867    0.0461   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    0.5250   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -1.7411   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -2.4967   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -2.5942    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    0.2488    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -1.1586   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    1.3440   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  1
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  0
 19 39  1  0
 39 40  2  0
 39 12  1  0
 37 18  1  0
 36 21  1  0
 34 25  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  1
  4 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  1
  8 51  1  0
  8 52  1  0
  8 53  1  0
 10 54  1  1
 11 55  1  0
 11 56  1  0
 11 57  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  1
 27 69  1  1
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  1
 37 85  1  6
 38 86  1  0
M  END


  Mrv1652307012118013D          

 86 89  0  0  0  0            999 V2000
   -7.1552   -0.0851    2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9323    0.7567    2.3085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7622    0.0079    1.5871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6368    1.0359    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752   -0.2939    0.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4543    0.8762   -0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7058    1.2314   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9551    2.4715   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6727    0.4780   -0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204   -1.3422   -0.5766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1765   -1.3287   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -1.1349   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -0.7033   -1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062   -0.4387   -2.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    0.7576   -3.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -0.5216   -2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.1003   -3.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -0.7973   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -1.2305    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.5201    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -1.8409    0.8517 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5846   -3.1165    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539   -2.0925    2.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6804   -1.3389    2.3715 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0557   -0.2807    1.3903 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3549    0.1272    1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651    1.4640    0.9673 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7748    1.9143    0.7862 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9075    3.3328    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    1.0386   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266    1.8117    2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    1.7030   -0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2400    0.3952   -0.9213 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6192   -0.6345   -0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2667   -1.9677   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -0.6602    0.0296 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3966   -0.5766   -1.2596 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4701    0.7779   -1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -1.4096    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -1.8352    1.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4303   -0.0987    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0587    0.4090    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0344   -1.1296    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506    1.6236    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410    1.0921    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.8503    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    2.0092    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936    0.6564    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    1.1731    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200   -0.7762    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0003    2.7584   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    3.2811   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515    2.2481   -2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -2.3213   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1896   -1.7779   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -2.0767   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254   -0.3490   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073    1.6591   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    0.8996   -4.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    0.8005   -4.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -3.8290    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -3.6879    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -2.8857   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -1.9921    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -3.1950    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913   -2.0014    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.8171    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    0.6148    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189    2.0339    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191    3.4750   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072    3.5863    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186    4.0528    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625   -0.0540    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    1.3124   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520    1.2371   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073    0.9398    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    2.1727    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    2.4047   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867    0.0461   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    0.5250   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -1.7411   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -2.4967   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -2.5942    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    0.2488    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -1.1586   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    1.3440   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 12  1  0  0  0  0
 37 18  1  0  0  0  0
 36 21  1  0  0  0  0
 34 25  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  1  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  1  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
 10 54  1  1  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  1  0  0  0
 27 69  1  1  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  1  0  0  0
 37 85  1  6  0  0  0
 38 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005207

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])O[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]13[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C(=O)C(=C(OC([H])([H])[H])C2=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O9/c1-10-15(2)25(38-17(4)32)16(3)20-22(33)27-21(23(34)26(20)37-9)24(35)28-30(7)13-11-18(29(5,6)36)39-19(30)12-14-31(28,8)40-27/h15-16,18-19,24-25,28,35-36H,10-14H2,1-9H3/t15-,16-,18+,19+,24+,25+,28+,30-,31+/m0/s1

> <INCHI_KEY>
ZJQALHWZSULQNP-IELNQHAWSA-N

> <FORMULA>
C31H46O9

> <MOLECULAR_WEIGHT>
562.7

> <EXACT_MASS>
562.314183061

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.82078450858353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S)-2-[(2R,4aR,4bS,5S,10aR,12aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
2.9506867066666658

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.459426641196561

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.748243186231257

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0935564768374126

> <JCHEM_POLAR_SURFACE_AREA>
128.59000000000003

> <JCHEM_REFRACTIVITY>
149.66520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S)-2-[(2R,4aR,4bS,5S,10aR,12aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
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   -5.9323    0.7567    2.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7058    1.2314   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9551    2.4715   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4204   -1.3422   -0.5766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1765   -1.3287   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -1.1349   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -0.7033   -1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062   -0.4387   -2.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    0.7576   -3.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -0.5216   -2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.1003   -3.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5846   -3.1165    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539   -2.0925    2.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -1.3389    2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3549    0.1272    1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651    1.4640    0.9673 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7748    1.9143    0.7862 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9075    3.3328    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    1.0386   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266    1.8117    2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    1.7030   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    0.3952   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -0.6345   -0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2667   -1.9677   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -0.6602    0.0296 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3966   -0.5766   -1.2596 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4701    0.7779   -1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -1.4096    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -1.8352    1.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4303   -0.0987    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0587    0.4090    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0344   -1.1296    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506    1.6236    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410    1.0921    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.8503    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    2.0092    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936    0.6564    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    1.1731    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200   -0.7762    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0003    2.7584   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    3.2811   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515    2.2481   -2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -2.3213   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1896   -1.7779   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -2.0767   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254   -0.3490   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073    1.6591   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    0.8996   -4.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    0.8005   -4.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -3.8290    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -3.6879    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -2.8857   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -1.9921    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -3.1950    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913   -2.0014    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.8171    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    0.6148    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189    2.0339    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191    3.4750   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072    3.5863    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186    4.0528    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625   -0.0540    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    1.3124   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520    1.2371   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073    0.9398    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    2.1727    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    2.4047   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867    0.0461   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    0.5250   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -1.7411   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -2.4967   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -2.5942    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    0.2488    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -1.1586   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    1.3440   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  1
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  0
 19 39  1  0
 39 40  2  0
 39 12  1  0
 37 18  1  0
 36 21  1  0
 34 25  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  1
  4 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  1
  8 51  1  0
  8 52  1  0
  8 53  1  0
 10 54  1  1
 11 55  1  0
 11 56  1  0
 11 57  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  1
 27 69  1  1
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  1
 37 85  1  6
 38 86  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      -7.155  -0.085   2.408  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.932   0.757   2.309  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.762   0.008   1.587  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.637   1.036   1.630  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.175  -0.294   0.203  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.454   0.876  -0.552  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.706   1.231  -1.002  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.955   2.471  -1.787  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.673   0.478  -0.739  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.420  -1.342  -0.577  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.176  -1.329  -1.935  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.983  -1.135  -0.750  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.458  -0.703  -1.910  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.306  -0.439  -2.963  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.244   0.758  -3.709  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.999  -0.522  -2.070  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.611  -0.100  -3.215  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.047  -0.797  -1.012  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.549  -1.230   0.121  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.331  -1.520   1.175  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.699  -1.841   0.852  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.585  -3.116   0.005  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.454  -2.092   2.085  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.680  -1.339   2.372  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.056  -0.281   1.390  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.355   0.127   1.412  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.365   1.464   0.967  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.775   1.914   0.786  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.907   3.333   0.341  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.546   1.039  -0.184  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.427   1.812   2.038  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.456   1.703  -0.190  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.240   0.395  -0.921  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.619  -0.635  -0.045  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.267  -1.968  -0.347  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.151  -0.660   0.030  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.397  -0.577  -1.260  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.470   0.778  -1.676  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.995  -1.410   0.287  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.383  -1.835   1.399  0.00  0.00           O+0
HETATM   41  H   UNK     0      -7.430  -0.099   3.513  0.00  0.00           H+0
HETATM   42  H   UNK     0      -8.059   0.409   1.950  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.034  -1.130   2.102  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.151   1.624   1.662  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.541   1.092   3.268  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.557  -0.850   2.210  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.038   2.009   1.924  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.894   0.656   2.357  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.152   1.173   0.640  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.220  -0.776   0.309  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.000   2.758  -1.669  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.329   3.281  -1.329  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.652   2.248  -2.832  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.642  -2.321  -0.136  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.190  -1.778  -1.624  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.766  -2.077  -2.599  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.425  -0.349  -2.284  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.407   1.659  -3.055  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.338   0.900  -4.297  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.105   0.801  -4.442  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.400  -3.829   0.216  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.648  -3.688   0.286  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.449  -2.886  -1.067  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.770  -1.992   2.985  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.716  -3.195   2.130  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.591  -2.001   2.493  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.640  -0.817   3.378  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.413   0.615   1.647  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.919   2.034   1.836  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.619   3.475  -0.710  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.007   3.586   0.389  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.419   4.053   1.029  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.362  -0.054   0.009  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.321   1.312  -1.235  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.652   1.237  -0.071  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.907   0.940   2.086  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.489   2.173   0.097  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.899   2.405  -0.950  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.287   0.046  -1.181  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.767   0.525  -1.910  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.323  -1.741  -0.688  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.810  -2.497  -1.194  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.419  -2.594   0.556  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.826   0.249   0.625  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.809  -1.159  -2.083  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.309   1.344  -0.892  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4    5   46                                             
CONECT    4    3   47   48   49                                             
CONECT    5    3    6   10   50                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   51   52   53                                             
CONECT    9    7                                                            
CONECT   10    5   11   12   54                                             
CONECT   11   10   55   56   57                                             
CONECT   12   10   13   39                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   58   59   60                                             
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   37                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   36                                             
CONECT   22   21   61   62   63                                             
CONECT   23   21   24   64   65                                             
CONECT   24   23   25   66   67                                             
CONECT   25   24   26   34   68                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   32   69                                             
CONECT   28   27   29   30   31                                             
CONECT   29   28   70   71   72                                             
CONECT   30   28   73   74   75                                             
CONECT   31   28   76                                                       
CONECT   32   27   33   77   78                                             
CONECT   33   32   34   79   80                                             
CONECT   34   33   35   36   25                                             
CONECT   35   34   81   82   83                                             
CONECT   36   34   37   21   84                                             
CONECT   37   36   38   18   85                                             
CONECT   38   37   86                                                       
CONECT   39   19   40   12                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

RDKit          3D

86 89  0  0  0  0  0  0  0  0999 V2000
   -7.1552   -0.0851    2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9323    0.7567    2.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622    0.0079    1.5871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6368    1.0359    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752   -0.2939    0.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4543    0.8762   -0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7058    1.2314   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9551    2.4715   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6727    0.4780   -0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204   -1.3422   -0.5766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1765   -1.3287   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -1.1349   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -0.7033   -1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062   -0.4387   -2.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    0.7576   -3.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -0.5216   -2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.1003   -3.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -0.7973   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -1.2305    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.5201    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -1.8409    0.8517 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5846   -3.1165    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539   -2.0925    2.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -1.3389    2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -0.2807    1.3903 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3549    0.1272    1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651    1.4640    0.9673 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7748    1.9143    0.7862 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9075    3.3328    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    1.0386   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266    1.8117    2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3966   -0.5766   -1.2596 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4701    0.7779   -1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3832   -1.8352    1.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4303   -0.0987    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1506    1.6236    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410    1.0921    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7661   -2.0767   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254   -0.3490   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073    1.6591   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    0.8996   -4.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    0.8005   -4.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -3.8290    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -3.6879    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -2.8857   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -1.9921    2.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -3.1950    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913   -2.0014    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.8171    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    0.6148    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189    2.0339    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191    3.4750   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072    3.5863    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186    4.0528    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625   -0.0540    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6520    1.2371   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4886    2.1727    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    2.4047   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867    0.0461   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    0.5250   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -1.7411   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -2.4967   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -2.5942    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    0.2488    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -1.1586   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    1.3440   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
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  1 41  1  0
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  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  1
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  4 49  1  0
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 36 84  1  1
 37 85  1  6
 38 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3R,4S)-2-[(2R,4AR,4BS,5S,10ar,12ar)-5-hydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetic acid	Generator

Chemical Formula

C₃₁H₄₆O₉

Average Mass

562.7000 Da

Monoisotopic Mass

562.31418 Da

IUPAC Name

(2S,3R,4S)-2-[(2R,4aR,4bS,5S,10aR,12aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate

Traditional Name

(2S,3R,4S)-2-[(2R,4aR,4bS,5S,10aR,12aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=C(OC)C(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](CC[C@]4(C)[C@H]3[C@@H]2O)C(C)(C)O)C1=O

InChI Identifier

InChI=1S/C31H46O9/c1-10-15(2)25(38-17(4)32)16(3)20-22(33)27-21(23(34)26(20)37-9)24(35)28-30(7)13-11-18(29(5,6)36)39-19(30)12-14-31(28,8)40-27/h15-16,18-19,24-25,28,35-36H,10-14H2,1-9H3/t15-,16-,18+,19+,24+,25+,28+,30-,31+/m0/s1

InChI Key

ZJQALHWZSULQNP-IELNQHAWSA-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
Bipolaris	NPAtlas	15032487
Pyrenophora nisikadoi	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	3.95	ALOGPS
logP	2.95	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	149.67 m³·mol⁻¹	ChemAxon
Polarizability	61.82 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

NPAtlas ID

NPA005022

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9630648

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11455800

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 17-Methoxycochlioquinone A (NP0005207)

MOL for NP0005207 (17-Methoxycochlioquinone A)

3D MOL for NP0005207 (17-Methoxycochlioquinone A)

3D SDF for NP0005207 (17-Methoxycochlioquinone A)

3D-SDF for NP0005207 (17-Methoxycochlioquinone A)

PDB for NP0005207 (17-Methoxycochlioquinone A)

3D PDB for NP0005207 (17-Methoxycochlioquinone A)

SMILES for NP0005207 (17-Methoxycochlioquinone A)

INCHI for NP0005207 (17-Methoxycochlioquinone A)

Structure for NP0005207 (17-Methoxycochlioquinone A)

3D Structure for NP0005207 (17-Methoxycochlioquinone A)