NP-MRD: Showing NP-Card for Phomolactonexanthone B (NP0012329)

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Record Information

Version

2.0

Created at

2021-01-05 21:44:34 UTC

Updated at

2021-07-15 17:11:28 UTC

NP-MRD ID

NP0012329

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phomolactonexanthone B

Provided By

NPAtlas

Description

[(2S)-6-[(3R,4R,4aR)-4-(acetyloxy)-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthen-7-yl]-5-hydroxy-2-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]methyl acetate belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Phomolactonexanthone B is found in Phomopsis sp. HNY29-2B. Based on a literature review very few articles have been published on [(2S)-6-[(3R,4R,4aR)-4-(acetyloxy)-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthen-7-yl]-5-hydroxy-2-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121593D          

 82 87  0  0  0  0            999 V2000
    5.9072    2.2957   -3.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0911    1.6831   -2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.3519   -1.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402    0.4896   -2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416   -0.1430   -0.9147 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7180   -0.6202   -0.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2092   -1.2920    1.0854 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9347   -0.4332    1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1960   -0.8788    2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550   -0.4032    2.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529   -2.0865    1.3515 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0963   -2.4503    0.8521 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6432   -3.7000    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275   -1.5875   -1.0402 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6899   -1.8912   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -3.0166    0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -0.7536    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.4520    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    1.5779    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    1.5338    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    0.3570    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.2605    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.7693    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.8729    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214    0.1156    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.1573    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    1.2457    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    2.2448   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693    2.1437   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    3.2434   -1.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675    2.0841   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9460    3.1275   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5294    4.2549   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544    2.7280   -1.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3072    1.2169   -1.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4443    0.8413   -2.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937    0.4859   -0.0064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7674   -0.9143   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6024   -1.8645    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176   -3.3136    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5237   -1.4478    1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879    1.0214    0.7143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2332    1.7452    1.9697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8728    0.8489    2.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    0.0508    1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -0.7909    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -1.9701    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    0.4600    0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    3.3918   -3.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.0269   -4.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537    1.9839   -4.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6501   -0.9894   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3191   -1.6331    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9045   -2.9088    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -1.8825    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763   -2.7746   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551   -4.5006    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -3.5673    2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -4.0310    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -1.0502   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -2.4709   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    2.5094    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343    2.4054    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.5009    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -1.6902    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    3.0329   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    3.3397   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1023    3.0519   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708    3.1646   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3433    0.8925   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558    1.7223   -2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9909    0.2256   -3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173    0.2024   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7634    0.5608    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4589   -3.6231   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6031   -3.8268    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146   -3.6300   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9069    2.5655    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    2.2115    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373    0.2102    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -2.8438   -0.2640 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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  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  2  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 21 46  2  0  0  0  0
 46 47  1  0  0  0  0
 18 48  1  0  0  0  0
 48  6  1  0  0  0  0
 12  7  1  0  0  0  0
 46 17  1  0  0  0  0
 27 22  1  0  0  0  0
 42 31  1  0  0  0  0
 45 25  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  7 54  1  1  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  6  0  0  0
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 43 79  1  0  0  0  0
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 44 81  1  0  0  0  0
 47 82  1  0  0  0  0
M  END

     RDKit          3D

 82 87  0  0  0  0  0  0  0  0999 V2000
    5.9072    2.2957   -3.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0911    1.6831   -2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.3519   -1.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402    0.4896   -2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416   -0.1430   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7180   -0.6202   -0.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2092   -1.2920    1.0854 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9347   -0.4332    1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1960   -0.8788    2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550   -0.4032    2.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529   -2.0865    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -2.4503    0.8521 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6432   -3.7000    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275   -1.5875   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -1.8912   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -3.0166    0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -0.7536    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.4520    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    1.5779    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    1.5338    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    0.3570    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.2605    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.7693    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.8729    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214    0.1156    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.1573    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    1.2457    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    2.2448   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693    2.1437   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    3.2434   -1.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675    2.0841   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9460    3.1275   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5294    4.2549   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544    2.7280   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3072    1.2169   -1.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4443    0.8413   -2.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1763   -2.7746   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551   -4.5006    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -3.5673    2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -4.0310    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -1.0502   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -2.4709   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    2.5094    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343    2.4054    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.5009    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -1.6902    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    3.0329   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    3.3397   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1023    3.0519   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708    3.1646   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3433    0.8925   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558    1.7223   -2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9909    0.2256   -3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173    0.2024   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7634    0.5608    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4589   -3.6231   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6031   -3.8268    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146   -3.6300   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9069    2.5655    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    2.2115    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373    0.2102    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -2.8438   -0.2640 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
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 37 42  1  0
 42 43  1  1
 43 44  1  0
 42 45  1  0
 21 46  2  0
 46 47  1  0
 18 48  1  0
 48  6  1  0
 12  7  1  0
 46 17  1  0
 27 22  1  0
 42 31  1  0
 45 25  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  1
 11 55  1  0
 11 56  1  0
 12 57  1  6
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 19 63  1  0
 20 64  1  0
 23 65  1  0
 24 66  1  0
 28 67  1  0
 30 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  6
 36 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  1
 40 76  1  0
 40 77  1  0
 40 78  1  0
 43 79  1  0
 43 80  1  0
 44 81  1  0
 47 82  1  0
M  END


  Mrv1652307012121593D          

 82 87  0  0  0  0            999 V2000
    5.9072    2.2957   -3.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0911    1.6831   -2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.3519   -1.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402    0.4896   -2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416   -0.1430   -0.9147 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7180   -0.6202   -0.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2092   -1.2920    1.0854 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9347   -0.4332    1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1960   -0.8788    2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550   -0.4032    2.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529   -2.0865    1.3515 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0963   -2.4503    0.8521 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6432   -3.7000    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275   -1.5875   -1.0402 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6899   -1.8912   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -3.0166    0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -0.7536    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.4520    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    1.5779    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    1.5338    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    0.3570    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.2605    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.7693    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.8729    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214    0.1156    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.1573    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    1.2457    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    2.2448   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693    2.1437   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    3.2434   -1.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675    2.0841   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9460    3.1275   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5294    4.2549   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544    2.7280   -1.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3072    1.2169   -1.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4443    0.8413   -2.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937    0.4859   -0.0064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7674   -0.9143   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6024   -1.8645    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176   -3.3136    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5237   -1.4478    1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879    1.0214    0.7143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2332    1.7452    1.9697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8728    0.8489    2.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    0.0508    1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -0.7909    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -1.9701    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    0.4600    0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    3.3918   -3.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.0269   -4.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537    1.9839   -4.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6501   -0.9894   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5126    0.6089   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -1.6331    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9045   -2.9088    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -1.8825    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763   -2.7746   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551   -4.5006    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -3.5673    2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -4.0310    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -1.0502   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -2.4709   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    2.5094    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343    2.4054    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.5009    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -1.6902    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    3.0329   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    3.3397   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1023    3.0519   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708    3.1646   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3433    0.8925   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558    1.7223   -2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9909    0.2256   -3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173    0.2024   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7634    0.5608    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4589   -3.6231   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6031   -3.8268    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146   -3.6300   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9069    2.5655    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    2.2115    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373    0.2102    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -2.8438   -0.2640 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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  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  2  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 21 46  2  0  0  0  0
 46 47  1  0  0  0  0
 18 48  1  0  0  0  0
 48  6  1  0  0  0  0
 12  7  1  0  0  0  0
 46 17  1  0  0  0  0
 27 22  1  0  0  0  0
 42 31  1  0  0  0  0
 45 25  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  7 54  1  1  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  6  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 28 67  1  0  0  0  0
 30 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  6  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  1  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
 43 79  1  0  0  0  0
 43 80  1  0  0  0  0
 44 81  1  0  0  0  0
 47 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012329

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[C@]3(C(=C2O[H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])O[H])=C([H])C([H])=C1C1=C(O[H])C2=C(O[C@](C([H])([H])OC(=O)C([H])([H])[H])(C([H])([H])C2=O)[C@]2([H])OC(=O)C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H34O14/c1-14-9-20(38)27-30(43)26-23(48-34(27,12-35)32(14)45-17(4)37)8-6-19(29(26)42)18-5-7-22-25(28(18)41)21(39)11-33(47-22,13-44-16(3)36)31-15(2)10-24(40)46-31/h5-8,14-15,31-32,35,41-43H,9-13H2,1-4H3/t14-,15-,31-,32-,33+,34+/m1/s1

> <INCHI_KEY>
BPFIQZRITWQDSC-ZVJNKPFLSA-N

> <FORMULA>
C34H34O14

> <MOLECULAR_WEIGHT>
666.632

> <EXACT_MASS>
666.194855775

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
67.09156501730091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-6-[(3R,4R,4aR)-4-(acetyloxy)-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthen-7-yl]-5-hydroxy-2-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.049788221

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.256509455647928

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.182664488519393

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1523153344681187

> <JCHEM_POLAR_SURFACE_AREA>
212.41999999999996

> <JCHEM_REFRACTIVITY>
162.75880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-6-[(5R,6R,10aR)-5-(acetyloxy)-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-5-hydroxy-2-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 87  0  0  0  0  0  0  0  0999 V2000
    5.9072    2.2957   -3.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0911    1.6831   -2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.3519   -1.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402    0.4896   -2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416   -0.1430   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7180   -0.6202   -0.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2092   -1.2920    1.0854 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9347   -0.4332    1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1960   -0.8788    2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550   -0.4032    2.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529   -2.0865    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -2.4503    0.8521 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6432   -3.7000    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275   -1.5875   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -1.8912   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -3.0166    0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -0.7536    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.4520    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    1.5779    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    1.5338    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    0.3570    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.2605    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.7693    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.8729    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214    0.1156    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.1573    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    1.2457    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    2.2448   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693    2.1437   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    3.2434   -1.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675    2.0841   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9460    3.1275   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5294    4.2549   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544    2.7280   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3072    1.2169   -1.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4443    0.8413   -2.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937    0.4859   -0.0064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7674   -0.9143   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6024   -1.8645    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176   -3.3136    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5237   -1.4478    1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879    1.0214    0.7143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2332    1.7452    1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8728    0.8489    2.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    0.0508    1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -0.7909    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -1.9701    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    0.4600    0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    3.3918   -3.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.0269   -4.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537    1.9839   -4.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6501   -0.9894   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5126    0.6089   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -1.6331    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9045   -2.9088    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -1.8825    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763   -2.7746   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551   -4.5006    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -3.5673    2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -4.0310    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -1.0502   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -2.4709   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    2.5094    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343    2.4054    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.5009    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -1.6902    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    3.0329   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    3.3397   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1023    3.0519   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708    3.1646   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3433    0.8925   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558    1.7223   -2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9909    0.2256   -3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173    0.2024   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7634    0.5608    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4589   -3.6231   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6031   -3.8268    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146   -3.6300   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9069    2.5655    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    2.2115    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373    0.2102    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -2.8438   -0.2640 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
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 37 42  1  0
 42 43  1  1
 43 44  1  0
 42 45  1  0
 21 46  2  0
 46 47  1  0
 18 48  1  0
 48  6  1  0
 12  7  1  0
 46 17  1  0
 27 22  1  0
 42 31  1  0
 45 25  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  1
 11 55  1  0
 11 56  1  0
 12 57  1  6
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 19 63  1  0
 20 64  1  0
 23 65  1  0
 24 66  1  0
 28 67  1  0
 30 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  6
 36 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  1
 40 76  1  0
 40 77  1  0
 40 78  1  0
 43 79  1  0
 43 80  1  0
 44 81  1  0
 47 82  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       5.907   2.296  -3.631  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.091   1.683  -2.263  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.612   2.352  -1.326  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.740   0.490  -2.133  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.942  -0.143  -0.915  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.718  -0.620  -0.182  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.209  -1.292   1.085  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.935  -0.433   1.901  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.196  -0.879   2.173  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.055  -0.403   2.970  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.453  -2.087   1.351  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.096  -2.450   0.852  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.643  -3.700   1.619  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.928  -1.587  -1.040  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.690  -1.891  -0.310  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.289  -3.017   0.022  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.847  -0.754   0.065  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.523   0.452   0.278  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.798   1.578   0.638  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.430   1.534   0.790  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.754   0.357   0.583  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.664   0.261   0.728  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.249  -0.769   1.425  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.617  -0.873   1.568  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.421   0.116   0.975  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.854   1.157   0.274  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.485   1.246   0.140  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.909   2.245  -0.537  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.769   2.144  -0.260  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.281   3.243  -1.001  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.067   2.084  -0.095  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.946   3.127  -0.680  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.529   4.255  -0.847  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.354   2.728  -1.051  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.307   1.217  -1.246  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.444   0.841  -2.421  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.894   0.486  -0.006  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.767  -0.914  -0.251  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.602  -1.865   0.316  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.518  -3.314   0.100  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.524  -1.448   1.092  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.688   1.021   0.714  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.233   1.745   1.970  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.873   0.849   2.817  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.784   0.051   1.084  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.496  -0.791   0.216  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.831  -1.970   0.005  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.887   0.460   0.119  0.00  0.00           O+0
HETATM   49  H   UNK     0       5.974   3.392  -3.543  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.949   2.027  -4.081  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.754   1.984  -4.306  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.650  -0.989  -1.109  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.513   0.609  -0.278  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.319  -1.633   1.656  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.905  -2.909   1.950  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.163  -1.883   0.523  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.176  -2.775  -0.201  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.355  -4.501   1.302  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.739  -3.567   2.696  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.638  -4.031   1.291  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.665  -1.050  -1.971  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.508  -2.471  -1.332  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.298   2.509   0.806  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.834   2.405   1.073  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.573  -1.501   1.860  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.050  -1.690   2.119  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.100   3.033  -1.034  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.598   3.340  -1.969  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.102   3.052  -0.338  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.571   3.165  -2.058  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.343   0.893  -1.490  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.956   1.722  -2.887  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.991   0.226  -3.171  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.617   0.202  -2.039  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.763   0.561   0.695  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.459  -3.623  -0.438  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.603  -3.827   1.100  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.615  -3.630  -0.426  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.907   2.566   1.661  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.400   2.212   2.537  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.237   0.210   3.196  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.161  -2.844  -0.264  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   52   53                                             
CONECT    6    5    7   14   48                                             
CONECT    7    6    8   12   54                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   55   56                                             
CONECT   12   11   13    7   57                                             
CONECT   13   12   58   59   60                                             
CONECT   14    6   15   61   62                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   46                                                  
CONECT   18   17   19   48                                                  
CONECT   19   18   20   63                                                  
CONECT   20   19   21   64                                                  
CONECT   21   20   22   46                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   65                                                  
CONECT   24   23   25   66                                                  
CONECT   25   24   26   45                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28   22                                                  
CONECT   28   27   67                                                       
CONECT   29   26   30   31                                                  
CONECT   30   29   68                                                       
CONECT   31   29   32   42                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   69   70                                             
CONECT   35   34   36   37   71                                             
CONECT   36   35   72   73   74                                             
CONECT   37   35   38   42   75                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   76   77   78                                             
CONECT   41   39                                                            
CONECT   42   37   43   45   31                                             
CONECT   43   42   44   79   80                                             
CONECT   44   43   81                                                       
CONECT   45   42   25                                                       
CONECT   46   21   47   17                                                  
CONECT   47   46   82                                                       
CONECT   48   18    6                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    7                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   28                                                            
CONECT   68   30                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
CONECT   78   40                                                            
CONECT   79   43                                                            
CONECT   80   43                                                            
CONECT   81   44                                                            
CONECT   82   47                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  174    0
END

RDKit          3D

82 87  0  0  0  0  0  0  0  0999 V2000
    5.9072    2.2957   -3.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(2S)-6-[(3R,4R,4AR)-4-(acetyloxy)-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthen-7-yl]-5-hydroxy-2-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]methyl acetic acid	Generator

Chemical Formula

C₃₄H₃₄O₁₄

Average Mass

666.6320 Da

Monoisotopic Mass

666.19486 Da

IUPAC Name

Traditional Name

[(2S)-6-[(5R,6R,10aR)-5-(acetyloxy)-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-5-hydroxy-2-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC(=O)O[C@H]1[C@@]1(COC(C)=O)CC(=O)C2=C(O1)C=CC(=C2O)C1=C(O)C2=C(O[C@]3(CO)[C@H](OC(C)=O)[C@H](C)CC(=O)C3=C2O)C=C1

InChI Identifier

InChI=1S/C34H34O14/c1-14-9-20(38)27-30(43)26-23(48-34(27,12-35)32(14)45-17(4)37)8-6-19(29(26)42)18-5-7-22-25(28(18)41)21(39)11-33(47-22,13-44-16(3)36)31-15(2)10-24(40)46-31/h5-8,14-15,31-32,35,41-43H,9-13H2,1-4H3/t14-,15-,31-,32-,33+,34+/m1/s1

InChI Key

BPFIQZRITWQDSC-ZVJNKPFLSA-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
Phomopsis sp. HNY29-2B	NPAtlas	24335522

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Chromone
Tricarboxylic acid or derivatives
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Gamma butyrolactone
Vinylogous acid
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Ether
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	2.49	ALOGPS
logP	2.05	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	5.18	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.42 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	162.76 m³·mol⁻¹	ChemAxon
Polarizability	67.09 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007559

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585210

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phomolactonexanthone B (NP0012329)

MOL for NP0012329 (Phomolactonexanthone B)

3D MOL for NP0012329 (Phomolactonexanthone B)

3D SDF for NP0012329 (Phomolactonexanthone B)

3D-SDF for NP0012329 (Phomolactonexanthone B)

PDB for NP0012329 (Phomolactonexanthone B)

3D PDB for NP0012329 (Phomolactonexanthone B)

SMILES for NP0012329 (Phomolactonexanthone B)

INCHI for NP0012329 (Phomolactonexanthone B)

Structure for NP0012329 (Phomolactonexanthone B)

3D Structure for NP0012329 (Phomolactonexanthone B)