NP-MRD: Showing NP-Card for Julichrome Q3-5 (NP0007284)

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Record Information

Version

2.0

Created at

2020-12-09 04:07:27 UTC

Updated at

2021-07-15 16:57:10 UTC

NP-MRD ID

NP0007284

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Julichrome Q3-5

Provided By

NPAtlas

Description

Julichrome Q3-5 belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Julichrome Q3-5 is found in Streptomyces. Based on a literature review very few articles have been published on Julichrome Q3-5.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119503D          

 79 85  0  0  0  0            999 V2000
  -10.1561    0.2642    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6980    0.3767    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2023    0.2310    2.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575    0.6551    0.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.7818    0.6180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0498    2.1867    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7389   -0.2972   -0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9866   -0.1989   -1.6449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4491    0.0459   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637    0.7432   -2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -1.5257   -2.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4519   -2.1503   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -3.2055   -2.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -1.5138   -0.5945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1085   -1.9910    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -0.6049    0.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5125    0.3149    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207    1.2262    1.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895    0.2528    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    1.1272    1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    1.1155    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    0.2612    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    0.3352    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    1.2837    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    1.4401    1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584    0.6444    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    0.7917    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590    1.6520    1.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    0.0353    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167    0.1544    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641    1.1571    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4371    1.3784    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    2.1864    1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981   -0.6916   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6743   -0.7528   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341   -1.6390   -1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4151   -0.8631   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335   -1.0352   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -1.9008   -1.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -0.2467    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.4182   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -1.2955   -0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -0.5837    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -1.4868   -0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.6023    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -1.6058   -0.7529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8614   -2.8937   -0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7570    0.8542    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3924    0.5459    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4427   -0.8115    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0155    2.8539    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322    2.3084   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7791    1.0735   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502   -0.2093   -3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0325   -0.7218   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    1.2061   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5238   -2.2160   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5939   -1.4365   -3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067    2.1915    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.8166    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    1.8110    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    1.9326    2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    2.1767    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673    2.4648    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    1.5134   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    0.7385    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413    3.1460    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562   -1.8181   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1650   -0.7924    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1190   -0.1019   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571   -2.3054   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -2.1334   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.4760   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -3.5394   -0.9792 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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
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 30 31  2  0  0  0  0
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 31 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 37 39  1  0  0  0  0
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 22 45  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 16  7  1  0  0  0  0
 47 19  1  0  0  0  0
 16 14  1  0  0  0  0
 43 23  1  0  0  0  0
 48 14  1  0  0  0  0
 42 26  2  0  0  0  0
 39 29  2  0  0  0  0
  1 50  1  0  0  0  0
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  1 52  1  0  0  0  0
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M  END

     RDKit          3D

 79 85  0  0  0  0  0  0  0  0999 V2000
  -10.1561    0.2642    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6980    0.3767    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    0.7818    0.6180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0498    2.1867    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7389   -0.2972   -0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9866   -0.1989   -1.6449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4491    0.0459   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637    0.7432   -2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -1.5257   -2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519   -2.1503   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -3.2055   -2.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -1.5138   -0.5945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1085   -1.9910    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4371    1.3784    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4297    2.1767    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673    2.4648    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    1.5134   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    0.7385    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413    3.1460    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562   -1.8181   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1650   -0.7924    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1190   -0.1019   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571   -2.3054   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -2.1334   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.4760   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -3.5394   -0.9792 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  6
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  1
 16 15  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 22 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  1  0
 16  7  1  0
 47 19  1  0
 16 14  1  0
 43 23  1  0
 48 14  1  0
 42 26  2  0
 39 29  2  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
  6 56  1  0
  7 57  1  1
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 18 64  1  0
 20 65  1  0
 21 66  1  0
 24 67  1  0
 25 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 46 77  1  0
 48 78  1  6
 49 79  1  0
M  END


  Mrv1652307012119503D          

 79 85  0  0  0  0            999 V2000
  -10.1561    0.2642    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6980    0.3767    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2023    0.2310    2.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575    0.6551    0.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.7818    0.6180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0498    2.1867    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7389   -0.2972   -0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9866   -0.1989   -1.6449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4491    0.0459   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637    0.7432   -2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -1.5257   -2.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4519   -2.1503   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -3.2055   -2.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -1.5138   -0.5945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1085   -1.9910    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -0.6049    0.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5125    0.3149    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207    1.2262    1.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895    0.2528    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    1.1272    1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    1.1155    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    0.2612    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    0.3352    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    1.2837    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    1.4401    1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584    0.6444    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    0.7917    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590    1.6520    1.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    0.0353    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167    0.1544    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641    1.1571    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4371    1.3784    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    2.1864    1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981   -0.6916   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6743   -0.7528   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341   -1.6390   -1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -1.7065   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6075   -2.5620   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151   -0.8631   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335   -1.0352   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -1.9008   -1.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -0.2467    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.4182   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -1.2955   -0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -0.5837    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -1.4868   -0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.6023    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -1.6058   -0.7529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8614   -2.8937   -0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7570    0.8542    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3924    0.5459    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4427   -0.8115    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403    0.6140    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8476    2.6774   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155    2.8539    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322    2.3084   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453   -1.2326    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7791    1.0735   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502   -0.2093   -3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0325   -0.7218   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    1.2061   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5238   -2.2160   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5939   -1.4365   -3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067    2.1915    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.8166    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    1.8110    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    1.9326    2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    2.1767    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673    2.4648    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    1.5134   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    0.7385    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413    3.1460    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562   -1.8181   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1650   -0.7924    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1190   -0.1019   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571   -2.3054   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -2.1334   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.4760   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -3.5394   -0.9792 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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 16  7  1  0  0  0  0
 47 19  1  0  0  0  0
 16 14  1  0  0  0  0
 43 23  1  0  0  0  0
 48 14  1  0  0  0  0
 42 26  2  0  0  0  0
 39 29  2  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
  6 56  1  0  0  0  0
  7 57  1  1  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 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
 18 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 46 77  1  0  0  0  0
 48 78  1  6  0  0  0
 49 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007284

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(=C1\C(=C([H])C(=O)C2=C1C(=O)C1=C(C(=O)\C(C([H])=C1[H])=C1\C([H])=C([H])C3=C(O[H])[C@]45O[C@]4(C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]5([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C3=C1O[H])C2=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H30O13/c1-12-10-20(39)25-26(22(12)13(2)37)29(43)18-8-6-16(27(41)23(18)30(25)44)17-7-9-19-24(28(17)42)33(46)35-21(40)11-34(5,47)31(14(3)48-15(4)38)36(35,49-35)32(19)45/h6-10,14,31,33,37,42,45-47H,11H2,1-5H3/b17-16-,22-13-/t14-,31+,33-,34+,35-,36+/m1/s1

> <INCHI_KEY>
POIFLRGEAFVQDF-GANHTAAKSA-N

> <FORMULA>
C36H30O13

> <MOLECULAR_WEIGHT>
670.623

> <EXACT_MASS>
670.168641026

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
70.0877371404685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(1R,2R,10S,11S,12S)-2,4,9,12-tetrahydroxy-5-[(2Z,5Z)-5-(1-hydroxyethylidene)-6-methyl-1,8,9,10-tetraoxo-1,2,5,8,9,10-hexahydroanthracen-2-ylidene]-12-methyl-14-oxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,6,8-trien-11-yl]ethyl acetate

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
-1.3630870616666666

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.293924501176835

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.594473131188169

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0607044596152884

> <JCHEM_POLAR_SURFACE_AREA>
225.32999999999996

> <JCHEM_REFRACTIVITY>
175.9909

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(1R,2R,10S,11S,12S)-2,4,9,12-tetrahydroxy-5-[(2Z,5Z)-5-(1-hydroxyethylidene)-6-methyl-1,8,9,10-tetraoxoanthracen-2-ylidene]-12-methyl-14-oxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,6,8-trien-11-yl]ethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 85  0  0  0  0  0  0  0  0999 V2000
  -10.1561    0.2642    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6980    0.3767    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2023    0.2310    2.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575    0.6551    0.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.7818    0.6180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0498    2.1867    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7389   -0.2972   -0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9866   -0.1989   -1.6449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4491    0.0459   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637    0.7432   -2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -1.5257   -2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519   -2.1503   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -3.2055   -2.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -1.5138   -0.5945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1085   -1.9910    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -0.6049    0.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5125    0.3149    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207    1.2262    1.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895    0.2528    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    1.1272    1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    1.1155    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    0.2612    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    0.3352    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    1.2837    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    1.4401    1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584    0.6444    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    0.7917    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590    1.6520    1.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    0.0353    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167    0.1544    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641    1.1571    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4371    1.3784    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    2.1864    1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981   -0.6916   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6743   -0.7528   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341   -1.6390   -1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -1.7065   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6075   -2.5620   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151   -0.8631   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335   -1.0352   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -1.9008   -1.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -0.2467    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.4182   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -1.2955   -0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -0.5837    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -1.4868   -0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.6023    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -1.6058   -0.7529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8614   -2.8937   -0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7570    0.8542    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3924    0.5459    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4427   -0.8115    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403    0.6140    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8476    2.6774   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155    2.8539    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322    2.3084   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453   -1.2326    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7791    1.0735   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502   -0.2093   -3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0325   -0.7218   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    1.2061   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5238   -2.2160   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5939   -1.4365   -3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067    2.1915    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.8166    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    1.8110    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    1.9326    2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    2.1767    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673    2.4648    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    1.5134   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    0.7385    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413    3.1460    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562   -1.8181   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1650   -0.7924    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1190   -0.1019   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571   -2.3054   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -2.1334   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.4760   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -3.5394   -0.9792 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  6
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  1
 16 15  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 22 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  1  0
 16  7  1  0
 47 19  1  0
 16 14  1  0
 43 23  1  0
 48 14  1  0
 42 26  2  0
 39 29  2  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
  6 56  1  0
  7 57  1  1
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 18 64  1  0
 20 65  1  0
 21 66  1  0
 24 67  1  0
 25 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 46 77  1  0
 48 78  1  6
 49 79  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     -10.156   0.264   1.208  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.698   0.377   1.480  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.202   0.231   2.614  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.857   0.655   0.435  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.430   0.782   0.618  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.050   2.187   0.246  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.739  -0.297  -0.176  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.987  -0.199  -1.645  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.449   0.046  -1.969  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.164   0.743  -2.270  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.663  -1.526  -2.292  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.452  -2.150  -1.723  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.083  -3.205  -2.199  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.693  -1.514  -0.595  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.109  -1.991   0.702  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.342  -0.605   0.202  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.513   0.315   1.020  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.021   1.226   1.904  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.189   0.253   0.895  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.433   1.127   1.667  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.041   1.115   1.582  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.662   0.261   0.751  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.975   0.335   0.732  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.594   1.284   1.562  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.973   1.440   1.610  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.758   0.644   0.824  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.162   0.792   0.853  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.559   1.652   1.630  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.010   0.035   0.089  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.417   0.154   0.140  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.964   1.157   0.775  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.437   1.378   0.905  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.262   2.186   1.423  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.198  -0.692  -0.621  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.674  -0.753  -0.661  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.534  -1.639  -1.429  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.186  -1.706  -1.446  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.607  -2.562  -2.180  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.415  -0.863  -0.682  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.034  -1.035  -0.739  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.541  -1.901  -1.495  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.236  -0.247   0.042  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.839  -0.418  -0.020  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.426  -1.296  -0.798  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.100  -0.584   0.008  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.414  -1.487  -0.860  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.518  -0.602   0.068  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.222  -1.606  -0.753  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.861  -2.894  -0.296  0.00  0.00           O+0
HETATM   50  H   UNK     0     -10.757   0.854   1.927  0.00  0.00           H+0
HETATM   51  H   UNK     0     -10.392   0.546   0.163  0.00  0.00           H+0
HETATM   52  H   UNK     0     -10.443  -0.812   1.308  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.240   0.614   1.676  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.848   2.677  -0.397  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.016   2.854   1.131  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.132   2.308  -0.315  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.345  -1.233   0.112  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.779   1.073  -1.856  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.650  -0.209  -3.056  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.033  -0.722  -1.421  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.662   1.206  -3.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.524  -2.216  -2.058  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.594  -1.437  -3.403  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.807   2.192   1.996  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.897   1.817   2.337  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.467   1.811   2.202  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.055   1.933   2.196  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.430   2.177   2.257  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.567   2.465   1.359  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.878   1.513  -0.066  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.899   0.739   1.647  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.641   3.146   1.304  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.956  -1.818  -1.086  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.165  -0.792   0.304  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.119  -0.102  -1.433  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.157  -2.305  -2.037  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.039  -2.133  -1.452  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.955  -1.476  -1.821  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.131  -3.539  -0.979  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    7   53                                             
CONECT    6    5   54   55   56                                             
CONECT    7    5    8   16   57                                             
CONECT    8    7    9   10   11                                             
CONECT    9    8   58   59   60                                             
CONECT   10    8   61                                                       
CONECT   11    8   12   62   63                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   48                                             
CONECT   15   14   16                                                       
CONECT   16   15   17    7   14                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   64                                                       
CONECT   19   17   20   47                                                  
CONECT   20   19   21   65                                                  
CONECT   21   20   22   66                                                  
CONECT   22   21   23   45                                                  
CONECT   23   22   24   43                                                  
CONECT   24   23   25   67                                                  
CONECT   25   24   26   68                                                  
CONECT   26   25   27   42                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   39                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   69   70   71                                             
CONECT   33   31   72                                                       
CONECT   34   30   35   36                                                  
CONECT   35   34   73   74   75                                             
CONECT   36   34   37   76                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   29                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   26                                                  
CONECT   43   42   44   23                                                  
CONECT   44   43                                                            
CONECT   45   22   46   47                                                  
CONECT   46   45   77                                                       
CONECT   47   45   48   19                                                  
CONECT   48   47   49   14   78                                             
CONECT   49   48   79                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   18                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   46                                                            
CONECT   78   48                                                            
CONECT   79   49                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  170    0
END

RDKit          3D

79 85  0  0  0  0  0  0  0  0999 V2000
  -10.1561    0.2642    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6980    0.3767    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2023    0.2310    2.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575    0.6551    0.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.7818    0.6180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0498    2.1867    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7389   -0.2972   -0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9866   -0.1989   -1.6449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4491    0.0459   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637    0.7432   -2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -1.5257   -2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519   -2.1503   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -3.2055   -2.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -1.5138   -0.5945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1085   -1.9910    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -0.6049    0.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5125    0.3149    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207    1.2262    1.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895    0.2528    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    1.1272    1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    1.1155    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    0.2612    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    0.3352    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    1.2837    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    1.4401    1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584    0.6444    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    0.7917    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590    1.6520    1.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    0.0353    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167    0.1544    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641    1.1571    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4371    1.3784    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    2.1864    1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981   -0.6916   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6743   -0.7528   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341   -1.6390   -1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -1.7065   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6075   -2.5620   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151   -0.8631   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335   -1.0352   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -1.9008   -1.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -0.2467    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.4182   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -1.2955   -0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -0.5837    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -1.4868   -0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.6023    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -1.6058   -0.7529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8614   -2.8937   -0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7570    0.8542    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3924    0.5459    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4427   -0.8115    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403    0.6140    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8476    2.6774   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155    2.8539    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322    2.3084   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453   -1.2326    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7791    1.0735   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502   -0.2093   -3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0325   -0.7218   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    1.2061   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5238   -2.2160   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5939   -1.4365   -3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067    2.1915    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.8166    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    1.8110    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    1.9326    2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    2.1767    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673    2.4648    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    1.5134   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    0.7385    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413    3.1460    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562   -1.8181   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1650   -0.7924    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1190   -0.1019   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571   -2.3054   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -2.1334   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.4760   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -3.5394   -0.9792 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
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  7  8  1  0
  8  9  1  0
  8 10  1  6
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 11 12  1  0
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 48 78  1  6
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R)-1-[(1R,2R,10S,11S,12S)-2,4,9,12-Tetrahydroxy-5-[(2Z)-5-(1-hydroxyethylidene)-6-methyl-1,8,9,10-tetraoxo-1,2,5,8,9,10-hexahydroanthracen-2-ylidene]-12-methyl-14-oxo-15-oxatetracyclo[8.4.1.0,.0,]pentadeca-3,6,8-trien-11-yl]ethyl acetic acid	Generator

Chemical Formula

C₃₆H₃₀O₁₃

Average Mass

670.6230 Da

Monoisotopic Mass

670.16864 Da

IUPAC Name

(1R)-1-[(1R,2R,10S,11S,12S)-2,4,9,12-tetrahydroxy-5-[(2Z,5Z)-5-(1-hydroxyethylidene)-6-methyl-1,8,9,10-tetraoxo-1,2,5,8,9,10-hexahydroanthracen-2-ylidene]-12-methyl-14-oxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,6,8-trien-11-yl]ethyl acetate

Traditional Name

(1R)-1-[(1R,2R,10S,11S,12S)-2,4,9,12-tetrahydroxy-5-[(2Z,5Z)-5-(1-hydroxyethylidene)-6-methyl-1,8,9,10-tetraoxoanthracen-2-ylidene]-12-methyl-14-oxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,6,8-trien-11-yl]ethyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H](OC(C)=O)[C@@H]1[C@@]23O[C@@]2([C@H](O)C2=C(O)C(C=CC2=C3O)=C2C=CC3=C(C2=O)C(=O)C2=C(C3=O)C(=C(C)O)C(C)=CC2=O)C(=O)C[C@]1(C)O

InChI Identifier

InChI=1S/C36H30O13/c1-12-10-20(39)25-26(22(12)13(2)37)29(43)18-8-6-16(27(41)23(18)30(25)44)17-7-9-19-24(28(17)42)33(46)35-21(40)11-34(5,47)31(14(3)48-15(4)38)36(35,49-35)32(19)45/h6-10,14,31,33,37,42,45-47H,11H2,1-5H3/t14-,31+,33-,34+,35-,36+/m1/s1

InChI Key

POIFLRGEAFVQDF-GANHTAAKSA-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
Streptomyces	NPAtlas	17887721

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
1-hydroxy-4-unsubstituted benzenoid
Oxepane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.65	ALOGPS
logP	-1.4	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	5.59	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	225.33 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	175.99 m³·mol⁻¹	ChemAxon
Polarizability	70.09 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010397

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136863040

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Julichrome Q3-5 (NP0007284)

MOL for NP0007284 (Julichrome Q3-5)

3D MOL for NP0007284 (Julichrome Q3-5)

3D SDF for NP0007284 (Julichrome Q3-5)

3D-SDF for NP0007284 (Julichrome Q3-5)

PDB for NP0007284 (Julichrome Q3-5)

3D PDB for NP0007284 (Julichrome Q3-5)

SMILES for NP0007284 (Julichrome Q3-5)

INCHI for NP0007284 (Julichrome Q3-5)

Structure for NP0007284 (Julichrome Q3-5)

3D Structure for NP0007284 (Julichrome Q3-5)