NP-MRD: Showing NP-Card for globulixanthone E (NP0028280)

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Record Information

Version

2.0

Created at

2021-06-19 20:12:57 UTC

Updated at

2021-06-29 23:54:57 UTC

NP-MRD ID

NP0028280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

globulixanthone E

Provided By

JEOL Database JEOL Logo

Description

globulixanthone E is found in Symphonia globulifera. globulixanthone E was first documented in 2002 (Nkengfack, A. E., et al.). Based on a literature review very few articles have been published on 2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-10-(1,2,8-trihydroxy-3-methoxy-9-oxo-9H-xanthen-4-yl)-2,11-dihydro-1,6-dioxatetracen-11-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122123D          

 76 82  0  0  0  0            999 V2000
   -1.7616   -5.1979   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -3.9545   -1.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -3.3330   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -3.9551    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -5.2370    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -3.2736    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274   -3.9650    2.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -1.9542    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -1.2150    2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975   -1.7363    3.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    0.1629    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    0.9396    4.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556    0.4804    5.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    2.2455    4.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    2.7780    3.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    2.0025    2.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2052    2.8706   -3.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    4.3331   -3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6117   -0.5467   -2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6152   -0.9329   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0712   -1.9451    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -2.1269    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -1.6176    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0692   -2.4000    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -1.2143   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -2.4736    2.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -2.3291    2.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3677   -1.5964    3.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165   -1.5787    1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4742   -6.0227   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -5.3434   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -5.2149   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3415    0.7519   -5.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    2.7909   -3.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    4.9087   -3.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    4.4787   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    4.7511   -3.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.1980   -3.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    2.3509   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049    2.7754   -4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -0.2148   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -2.6640    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801   -3.7475    2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968   -4.3059    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221   -4.3149    3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -0.5923    3.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350   -1.4983    4.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -2.1243    4.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   -1.4531    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911   -0.5385   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 21  2  0  0  0  0
 40 30  1  0  0  0  0
  8 19  1  0  0  0  0
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 17 16  2  0  0  0  0
 40 38  1  0  0  0  0
 30 31  1  0  0  0  0
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 15 16  1  0  0  0  0
 37 36  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 33  2  0  0  0  0
  4  3  2  0  0  0  0
  4  6  1  0  0  0  0
 38 39  2  0  0  0  0
  3 20  1  0  0  0  0
  9 10  2  0  0  0  0
 35 34  1  0  0  0  0
  8  9  1  0  0  0  0
 34 46  1  0  0  0  0
  4  5  1  0  0  0  0
 46 45  2  0  0  0  0
 19 18  1  0  0  0  0
 45 42  1  0  0  0  0
 12 13  1  0  0  0  0
 42 41  1  0  0  0  0
 41 35  1  0  0  0  0
 20 21  1  0  0  0  0
 18 17  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  2  0  0  0  0
 42 43  1  1  0  0  0
 11  9  1  0  0  0  0
 42 44  1  0  0  0  0
 11 17  1  0  0  0  0
 24 25  1  0  0  0  0
 20 19  2  0  0  0  0
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  8  6  2  0  0  0  0
 26 27  2  3  0  0  0
 22 21  1  0  0  0  0
 27 28  1  0  0  0  0
 23 24  1  0  0  0  0
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 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
  5 50  1  0  0  0  0
 13 52  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 36 68  1  0  0  0  0
 33 67  1  0  0  0  0
 46 76  1  0  0  0  0
 45 75  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  7 51  1  0  0  0  0
 43 69  1  0  0  0  0
 43 70  1  0  0  0  0
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 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
M  END

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
   -1.7616   -5.1979   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -3.9545   -1.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -3.3330   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -3.9551    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -5.2370    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -3.2736    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274   -3.9650    2.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -1.9542    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -1.2150    2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975   -1.7363    3.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    0.1629    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    0.9396    4.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556    0.4804    5.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8435    2.7780    3.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    2.0025    2.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512    0.6922    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    0.0034    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3566   -0.0682   -3.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4995   -0.2148   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2221   -4.3149    3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4350   -1.4983    4.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6911   -0.5385   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 30  2  0
 40 21  2  0
 40 30  1  0
  8 19  1  0
 11 12  2  0
 17 16  2  0
 40 38  1  0
 30 31  1  0
 31 32  1  0
 37 38  1  0
 37 32  2  0
 15 14  2  0
 14 12  1  0
 15 16  1  0
 37 36  1  0
 32 33  1  0
 35 36  2  0
 34 33  2  0
  4  3  2  0
  4  6  1  0
 38 39  2  0
  3 20  1  0
  9 10  2  0
 35 34  1  0
  8  9  1  0
 34 46  1  0
  4  5  1  0
 46 45  2  0
 19 18  1  0
 45 42  1  0
 12 13  1  0
 42 41  1  0
 41 35  1  0
 20 21  1  0
 18 17  1  0
  2  1  1  0
  3  2  1  0
  6  7  1  0
 22 23  2  0
 42 43  1  1
 11  9  1  0
 42 44  1  0
 11 17  1  0
 24 25  1  0
 20 19  2  0
 25 26  1  0
  8  6  2  0
 26 27  2  3
 22 21  1  0
 27 28  1  0
 23 24  1  0
 27 29  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
  5 50  1  0
 13 52  1  0
 22 56  1  0
 23 57  1  0
 36 68  1  0
 33 67  1  0
 46 76  1  0
 45 75  1  0
  1 47  1  0
  1 48  1  0
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 43 69  1  0
 43 70  1  0
 43 71  1  0
 44 72  1  0
 44 73  1  0
 44 74  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
M  END


  Mrv1652306192122123D          

 76 82  0  0  0  0            999 V2000
   -1.7616   -5.1979   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -3.9545   -1.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -3.3330   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -3.9551    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -5.2370    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -3.2736    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274   -3.9650    2.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -1.9542    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -1.2150    2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975   -1.7363    3.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    0.1629    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    0.9396    4.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556    0.4804    5.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    2.2455    4.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    2.7780    3.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    2.0025    2.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512    0.6922    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    0.0034    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -1.3062    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -1.9882   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.3135   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -0.7324   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -0.0682   -3.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    0.0294   -3.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    0.7794   -4.2044 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0525    2.2227   -3.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    2.8706   -3.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    4.3331   -3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    2.2575   -3.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -0.5467   -2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -0.4072   -1.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -0.9329   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.7517   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -1.2571    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -1.9451    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -2.1269    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -1.6176    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -1.7942    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -2.4000    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -1.2143   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -2.4736    2.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -2.3291    2.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6980   -3.7493    2.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -1.5964    3.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165   -1.5787    1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -1.0721    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742   -6.0227   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -5.3434   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -5.2149   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -5.4216    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475   -3.3705    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -0.4461    4.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    2.8463    5.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    3.7975    3.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    2.4203    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -0.8018   -2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    0.3719   -4.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    0.2472   -4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    0.7519   -5.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    2.7909   -3.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    4.9087   -3.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    4.4787   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    4.7511   -3.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.1980   -3.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    2.3509   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049    2.7754   -4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -0.2148   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -2.6640    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801   -3.7475    2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968   -4.3059    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221   -4.3149    3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -0.5923    3.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350   -1.4983    4.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -2.1243    4.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   -1.4531    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911   -0.5385   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 30  2  0  0  0  0
 40 21  2  0  0  0  0
 40 30  1  0  0  0  0
  8 19  1  0  0  0  0
 11 12  2  0  0  0  0
 17 16  2  0  0  0  0
 40 38  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 37 38  1  0  0  0  0
 37 32  2  0  0  0  0
 15 14  2  0  0  0  0
 14 12  1  0  0  0  0
 15 16  1  0  0  0  0
 37 36  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  2  0  0  0  0
 34 33  2  0  0  0  0
  4  3  2  0  0  0  0
  4  6  1  0  0  0  0
 38 39  2  0  0  0  0
  3 20  1  0  0  0  0
  9 10  2  0  0  0  0
 35 34  1  0  0  0  0
  8  9  1  0  0  0  0
 34 46  1  0  0  0  0
  4  5  1  0  0  0  0
 46 45  2  0  0  0  0
 19 18  1  0  0  0  0
 45 42  1  0  0  0  0
 12 13  1  0  0  0  0
 42 41  1  0  0  0  0
 41 35  1  0  0  0  0
 20 21  1  0  0  0  0
 18 17  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  2  0  0  0  0
 42 43  1  1  0  0  0
 11  9  1  0  0  0  0
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 11 17  1  0  0  0  0
 24 25  1  0  0  0  0
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  8  6  2  0  0  0  0
 26 27  2  3  0  0  0
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 16 55  1  0  0  0  0
  5 50  1  0  0  0  0
 13 52  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 36 68  1  0  0  0  0
 33 67  1  0  0  0  0
 46 76  1  0  0  0  0
 45 75  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  7 51  1  0  0  0  0
 43 69  1  0  0  0  0
 43 70  1  0  0  0  0
 43 71  1  0  0  0  0
 44 72  1  0  0  0  0
 44 73  1  0  0  0  0
 44 74  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(O[H])C(O[H])=C(OC([H])([H])[H])C(=C3OC2=C([H])C([H])=C1[H])C1=C2C(=O)C3=C(OC2=C(C([H])=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1C([H])=C([H])C(OC1=C3[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H30O9/c1-17(2)9-10-18-11-12-20(26-30(39)21-16-24-19(13-14-37(3,4)46-24)15-25(21)45-34(18)26)27-35-29(32(41)33(42)36(27)43-5)31(40)28-22(38)7-6-8-23(28)44-35/h6-9,11-16,38,41-42H,10H2,1-5H3

> <INCHI_KEY>
SXUKJQYYMVBYFN-UHFFFAOYSA-N

> <FORMULA>
C37H30O9

> <MOLECULAR_WEIGHT>
618.638

> <EXACT_MASS>
618.188982546

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
66.00437838033022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-10-(1,2,8-trihydroxy-3-methoxy-9-oxo-9H-xanthen-4-yl)-2,11-dihydro-1,6-dioxatetracen-11-one

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
8.454083157333335

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.44090204186344

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.768648153132113

> <JCHEM_PKA_STRONGEST_BASIC>
-3.437254350562474

> <JCHEM_POLAR_SURFACE_AREA>
131.75

> <JCHEM_REFRACTIVITY>
173.7529

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-10-(1,2,8-trihydroxy-3-methoxy-9-oxoxanthen-4-yl)-1,6-dioxatetracen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
   -1.7616   -5.1979   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -3.9545   -1.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -3.3330   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -3.9551    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -5.2370    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -3.2736    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274   -3.9650    2.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -1.9542    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -1.2150    2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975   -1.7363    3.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    0.1629    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    0.9396    4.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556    0.4804    5.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    2.2455    4.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    2.7780    3.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    2.0025    2.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512    0.6922    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    0.0034    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -1.3062    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -1.9882   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.3135   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -0.7324   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -0.0682   -3.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    0.0294   -3.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    0.7794   -4.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525    2.2227   -3.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    2.8706   -3.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    4.3331   -3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    2.2575   -3.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -0.5467   -2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -0.4072   -1.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -0.9329   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.7517   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -1.2571    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -1.9451    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -2.1269    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -1.6176    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -1.7942    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -2.4000    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -1.2143   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -2.4736    2.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -2.3291    2.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6980   -3.7493    2.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -1.5964    3.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165   -1.5787    1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -1.0721    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742   -6.0227   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -5.3434   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7596   -5.4216    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2042   -0.4461    4.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    2.8463    5.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    3.7975    3.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2184   -0.8018   -2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1233    2.7909   -3.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    4.9087   -3.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    4.4787   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    4.7511   -3.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.1980   -3.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    2.3509   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049    2.7754   -4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -0.2148   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7801   -3.7475    2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968   -4.3059    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221   -4.3149    3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -0.5923    3.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350   -1.4983    4.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8940   -1.4531    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911   -0.5385   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 30  2  0
 40 21  2  0
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 22 23  2  0
 42 43  1  1
 11  9  1  0
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 11 17  1  0
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  8  6  2  0
 26 27  2  3
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 27 28  1  0
 23 24  1  0
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 15 54  1  0
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  5 50  1  0
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 22 56  1  0
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 29 64  1  0
 29 65  1  0
 29 66  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.762  -5.198  -1.385  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.407  -3.954  -1.657  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.869  -3.333  -0.521  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.734  -3.955   0.386  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.176  -5.237   0.189  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.187  -3.274   1.514  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.027  -3.965   2.355  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.794  -1.954   1.737  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.247  -1.215   2.920  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.997  -1.736   3.742  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.779   0.163   3.086  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.143   0.940   4.190  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.956   0.480   5.190  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.676   2.245   4.309  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.844   2.778   3.323  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.482   2.002   2.219  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.951   0.692   2.100  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.553   0.003   0.983  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.959  -1.306   0.825  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.483  -1.988  -0.319  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.578  -1.313  -1.271  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.144  -0.732  -2.420  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.357  -0.068  -3.358  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.029   0.029  -3.181  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.856   0.779  -4.204  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.052   2.223  -3.823  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.205   2.871  -3.561  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.193   4.333  -3.197  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.577   2.257  -3.589  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.612  -0.547  -2.035  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.978  -0.407  -1.927  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.615  -0.933  -0.838  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.999  -0.752  -0.780  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.733  -1.257   0.300  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.071  -1.945   1.320  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.689  -2.127   1.262  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.966  -1.618   0.179  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.511  -1.794   0.093  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.069  -2.400   0.985  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.181  -1.214  -1.086  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.697  -2.474   2.412  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.126  -2.329   2.541  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.698  -3.749   2.624  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.368  -1.596   3.866  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.816  -1.579   1.424  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.172  -1.072   0.369  0.00  0.00           C+0
HETATM   47  H   UNK     0      -2.474  -6.023  -1.475  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.991  -5.343  -2.149  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.266  -5.215  -0.407  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.760  -5.422   0.953  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.247  -3.370   3.108  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.204  -0.446   4.978  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.959   2.846   5.170  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.477   3.797   3.417  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.833   2.420   1.453  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.218  -0.802  -2.589  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.834   0.372  -4.232  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.795   0.247  -4.378  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.342   0.752  -5.174  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.123   2.791  -3.769  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.780   4.909  -3.920  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.627   4.479  -2.202  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.181   4.751  -3.182  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.579   1.198  -3.851  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.050   2.351  -2.606  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.205   2.775  -4.322  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.500  -0.215  -1.582  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.181  -2.664   2.059  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.780  -3.748   2.796  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.497  -4.306   1.701  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.222  -4.315   3.434  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.927  -0.592   3.843  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.435  -1.498   4.093  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.886  -2.124   4.698  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.894  -1.453   1.496  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.691  -0.539  -0.419  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    4   20    2                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   50                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6   51                                                       
CONECT    8   19    9    6                                                  
CONECT    9   10    8   11                                                  
CONECT   10    9                                                            
CONECT   11   12    9   17                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12   52                                                       
CONECT   14   15   12   53                                                  
CONECT   15   14   16   54                                                  
CONECT   16   17   15   55                                                  
CONECT   17   16   18   11                                                  
CONECT   18   19   17                                                       
CONECT   19    8   18   20                                                  
CONECT   20    3   21   19                                                  
CONECT   21   40   20   22                                                  
CONECT   22   23   21   56                                                  
CONECT   23   22   24   57                                                  
CONECT   24   30   25   23                                                  
CONECT   25   24   26   58   59                                             
CONECT   26   25   27   60                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   61   62   63                                             
CONECT   29   27   64   65   66                                             
CONECT   30   24   40   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   37   33                                                  
CONECT   33   32   34   67                                                  
CONECT   34   33   35   46                                                  
CONECT   35   36   34   41                                                  
CONECT   36   37   35   68                                                  
CONECT   37   38   32   36                                                  
CONECT   38   40   37   39                                                  
CONECT   39   38                                                            
CONECT   40   21   30   38                                                  
CONECT   41   42   35                                                       
CONECT   42   45   41   43   44                                             
CONECT   43   42   69   70   71                                             
CONECT   44   42   72   73   74                                             
CONECT   45   46   42   75                                                  
CONECT   46   34   45   76                                                  
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    5                                                            
CONECT   51    7                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   33                                                            
CONECT   68   36                                                            
CONECT   69   43                                                            
CONECT   70   43                                                            
CONECT   71   43                                                            
CONECT   72   44                                                            
CONECT   73   44                                                            
CONECT   74   44                                                            
CONECT   75   45                                                            
CONECT   76   46                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  164    0
END

RDKit          3D

76 82  0  0  0  0  0  0  0  0999 V2000
   -1.7616   -5.1979   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -3.9545   -1.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -3.3330   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -3.9551    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762   -5.2370    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -3.2736    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274   -3.9650    2.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -1.9542    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -1.2150    2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975   -1.7363    3.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    0.1629    3.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    0.9396    4.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556    0.4804    5.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    2.2455    4.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    2.7780    3.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    2.0025    2.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512    0.6922    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    0.0034    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4834   -1.9882   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.3135   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -0.7324   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -0.0682   -3.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    0.0294   -3.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    0.7794   -4.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525    2.2227   -3.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    2.8706   -3.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    4.3331   -3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    2.2575   -3.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -0.5467   -2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -0.4072   -1.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -0.9329   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.7517   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -1.2571    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -1.9451    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -2.1269    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -1.6176    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -1.7942    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6270    4.4787   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    4.7511   -3.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.1980   -3.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    2.3509   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049    2.7754   -4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -0.2148   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -2.6640    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801   -3.7475    2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968   -4.3059    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221   -4.3149    3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -0.5923    3.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₀O₉

Average Mass

618.6380 Da

Monoisotopic Mass

618.18898 Da

IUPAC Name

2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-10-(1,2,8-trihydroxy-3-methoxy-9-oxo-9H-xanthen-4-yl)-2,11-dihydro-1,6-dioxatetracen-11-one

Traditional Name

2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-10-(1,2,8-trihydroxy-3-methoxy-9-oxoxanthen-4-yl)-1,6-dioxatetracen-11-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=O)C3=C(O[H])C(O[H])=C(OC([H])([H])[H])C(=C3OC2=C([H])C([H])=C1[H])C1=C2C(=O)C3=C(OC2=C(C([H])=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1C([H])=C([H])C(OC1=C3[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H30O9/c1-17(2)9-10-18-11-12-20(26-30(39)21-16-24-19(13-14-37(3,4)46-24)15-25(21)45-34(18)26)27-35-29(32(41)33(42)36(27)43-5)31(40)28-22(38)7-6-8-23(28)44-35/h6-9,11-16,38,41-42H,10H2,1-5H3

InChI Key

SXUKJQYYMVBYFN-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Symphonia globulifera	JEOL database	Nkengfack, A. E., et al, Phytochemistry 61, 181 (2002)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

4-prenylated xanthones

Alternative Parents

Substituents

4-prenylated xanthone
Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	5.71	ALOGPS
logP	8.45	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	173.75 m³·mol⁻¹	ChemAxon
Polarizability	66 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00037185

Chemspider ID

4476475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317659

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nkengfack, A. E., et al. (2002). Nkengfack, A. E., et al, Phytochemistry 61, 181 (2002). Phytochem..

Showing NP-Card for globulixanthone E (NP0028280)

MOL for NP0028280 (globulixanthone E)

3D MOL for NP0028280 (globulixanthone E)

3D SDF for NP0028280 (globulixanthone E)

3D-SDF for NP0028280 (globulixanthone E)

PDB for NP0028280 (globulixanthone E)

3D PDB for NP0028280 (globulixanthone E)

SMILES for NP0028280 (globulixanthone E)

INCHI for NP0028280 (globulixanthone E)

Structure for NP0028280 (globulixanthone E)

3D Structure for NP0028280 (globulixanthone E)