NP-MRD: Showing NP-Card for aurisin G (NP0042388)

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Record Information

Version

2.0

Created at

2021-06-21 00:03:56 UTC

Updated at

2021-06-30 00:17:26 UTC

NP-MRD ID

NP0042388

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aurisin G

Provided By

JEOL Database JEOL Logo

Description

Aurisin G belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. aurisin G is found in Anthracophyllum sp. BCC18695. aurisin G was first documented in 2013 (Intaraudom, C., et al.). Based on a literature review very few articles have been published on Aurisin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102033D          

 78 84  0  0  0  0            999 V2000
    2.0139    0.8573    2.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    1.2208    1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    1.2767    1.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5460    0.0229    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -0.8384    0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1304   -1.2022    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -2.1529    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -3.1254    1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -2.2475   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -2.7805    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -3.1295    1.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918   -2.9971   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -3.4627    0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -2.6365   -1.5360 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6548   -1.9110   -2.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9809   -1.1870   -1.9517 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8771   -0.9344   -3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -0.1300   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -1.7757   -1.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3075   -2.7022   -2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -0.2878   -1.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6962    0.2835   -2.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -0.0444   -0.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6406    1.4184   -0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1351    1.8997   -0.3423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4702    2.2288   -1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    3.0651    0.6340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8790    4.4065    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    2.7702    2.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    2.7801    3.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    2.4641    4.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    3.1085    3.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118    3.1170    4.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811    3.4094    1.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0508    3.2817    0.6133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1613    2.2856    0.9794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4744    2.4340    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8919    0.8544    1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350    2.4906    2.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    3.2767    2.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.9375    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -0.1806    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    1.5120    3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -1.9370    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -3.5202    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988   -3.3938   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -2.1527   -3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838   -1.7189   -3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260   -0.8947   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    0.0197   -3.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.2962   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    0.8566   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -0.0993   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -2.4661   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -2.6344   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -3.7519   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    0.3160   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    0.1792   -3.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -0.2098   -3.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    1.3527   -2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -0.2866   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    2.1089   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    1.0482   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    1.3493   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048    2.5663   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    3.0054   -2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    4.7598   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    5.2006    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    4.3250    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.5693    5.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725    4.2440    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259    3.9936   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874    3.4774   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3017    2.0656    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517    1.8585   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206    0.2047    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    0.7031    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    0.5097    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 32 33  2  0  0  0  0
  4  5  1  0  0  0  0
 30 31  1  0  0  0  0
 23 24  1  0  0  0  0
 39 40  2  0  0  0  0
 23  5  1  0  0  0  0
  3  2  1  6  0  0  0
 35 27  1  0  0  0  0
 24 62  1  6  0  0  0
 34 32  1  0  0  0  0
 25 26  1  0  0  0  0
 32 30  1  0  0  0  0
 27 28  1  6  0  0  0
 27 25  1  0  0  0  0
 35 72  1  6  0  0  0
 23 21  1  0  0  0  0
 34 71  1  1  0  0  0
  5  7  1  0  0  0  0
 36 37  1  6  0  0  0
  7  9  1  0  0  0  0
 36 38  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 15 16  1  0  0  0  0
 19 21  1  0  0  0  0
 19  9  1  0  0  0  0
 29 39  1  0  0  0  0
 39  3  1  0  0  0  0
  7  8  2  0  0  0  0
 24 25  1  0  0  0  0
 10 11  1  0  0  0  0
 24  3  1  0  0  0  0
  2  1  1  0  0  0  0
 19 15  1  0  0  0  0
 12 13  2  0  0  0  0
  9 10  2  0  0  0  0
  5  6  1  6  0  0  0
 10 12  1  0  0  0  0
 23 61  1  6  0  0  0
 12 14  1  0  0  0  0
 21 22  1  0  0  0  0
 35 34  1  0  0  0  0
 19 20  1  6  0  0  0
 36 35  1  0  0  0  0
 15 47  1  6  0  0  0
 34 36  1  0  0  0  0
 14 46  1  6  0  0  0
 30 29  2  0  0  0  0
 16 17  1  6  0  0  0
 27 29  1  0  0  0  0
 16 18  1  0  0  0  0
 25 63  1  1  0  0  0
 21 57  1  1  0  0  0
 31 70  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
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 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 11 45  1  0  0  0  0
  1 41  1  0  0  0  0
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 18 51  1  0  0  0  0
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 18 53  1  0  0  0  0
M  END

     RDKit          3D

 78 84  0  0  0  0  0  0  0  0999 V2000
    2.0139    0.8573    2.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    1.2208    1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    1.2767    1.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5460    0.0229    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -0.8384    0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1304   -1.2022    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -2.1529    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -3.1254    1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -2.2475   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -2.7805    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -3.1295    1.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918   -2.9971   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -3.4627    0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -2.6365   -1.5360 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6548   -1.9110   -2.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9809   -1.1870   -1.9517 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8771   -0.9344   -3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -0.1300   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -1.7757   -1.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3075   -2.7022   -2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -0.2878   -1.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6962    0.2835   -2.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -0.0444   -0.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6406    1.4184   -0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1351    1.8997   -0.3423 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9895    2.7702    2.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7118    3.1170    4.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811    3.4094    1.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0508    3.2817    0.6133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1613    2.2856    0.9794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4744    2.4340    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8919    0.8544    1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2215    3.2767    2.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.9375    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -0.1806    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2988   -3.3938   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -2.1527   -3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838   -1.7189   -3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1802   -0.0993   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0991   -0.2098   -3.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    1.3527   -2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -0.2866   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    2.1089   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    1.0482   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    1.3493   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048    2.5663   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    3.0054   -2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    4.7598   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    5.2006    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    4.3250    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.5693    5.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725    4.2440    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259    3.9936   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874    3.4774   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3017    2.0656    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517    1.8585   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206    0.2047    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    0.7031    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    0.5097    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 32 33  2  0
  4  5  1  0
 30 31  1  0
 23 24  1  0
 39 40  2  0
 23  5  1  0
  3  2  1  6
 35 27  1  0
 24 62  1  6
 34 32  1  0
 25 26  1  0
 32 30  1  0
 27 28  1  6
 27 25  1  0
 35 72  1  6
 23 21  1  0
 34 71  1  1
  5  7  1  0
 36 37  1  6
  7  9  1  0
 36 38  1  0
 14 15  1  0
 16 14  1  0
 15 16  1  0
 19 21  1  0
 19  9  1  0
 29 39  1  0
 39  3  1  0
  7  8  2  0
 24 25  1  0
 10 11  1  0
 24  3  1  0
  2  1  1  0
 19 15  1  0
 12 13  2  0
  9 10  2  0
  5  6  1  6
 10 12  1  0
 23 61  1  6
 12 14  1  0
 21 22  1  0
 35 34  1  0
 19 20  1  6
 36 35  1  0
 15 47  1  6
 34 36  1  0
 14 46  1  6
 30 29  2  0
 16 17  1  6
 27 29  1  0
 16 18  1  0
 25 63  1  1
 21 57  1  1
 31 70  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 37 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
 11 45  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  6 44  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
M  END


  Mrv1652306212102033D          

 78 84  0  0  0  0            999 V2000
    2.0139    0.8573    2.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    1.2208    1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    1.2767    1.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5460    0.0229    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -0.8384    0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1304   -1.2022    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -2.1529    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -3.1254    1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -2.2475   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -2.7805    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -3.1295    1.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918   -2.9971   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -3.4627    0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -2.6365   -1.5360 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6548   -1.9110   -2.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9809   -1.1870   -1.9517 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8771   -0.9344   -3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -0.1300   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -1.7757   -1.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3075   -2.7022   -2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -0.2878   -1.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6962    0.2835   -2.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -0.0444   -0.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6406    1.4184   -0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1351    1.8997   -0.3423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4702    2.2288   -1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    3.0651    0.6340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8790    4.4065    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    2.7702    2.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    2.7801    3.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    2.4641    4.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    3.1085    3.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118    3.1170    4.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811    3.4094    1.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0508    3.2817    0.6133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1613    2.2856    0.9794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4744    2.4340    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8919    0.8544    1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350    2.4906    2.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    3.2767    2.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.9375    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -0.1806    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    1.5120    3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -1.9370    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -3.5202    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988   -3.3938   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -2.1527   -3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838   -1.7189   -3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260   -0.8947   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    0.0197   -3.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.2962   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    0.8566   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -0.0993   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -2.4661   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -2.6344   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -3.7519   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    0.3160   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    0.1792   -3.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -0.2098   -3.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    1.3527   -2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -0.2866   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    2.1089   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    1.0482   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    1.3493   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048    2.5663   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    3.0054   -2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    4.7598   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    5.2006    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    4.3250    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.5693    5.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725    4.2440    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259    3.9936   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874    3.4774   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3017    2.0656    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517    1.8585   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206    0.2047    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    0.7031    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    0.5097    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 32 33  2  0  0  0  0
  4  5  1  0  0  0  0
 30 31  1  0  0  0  0
 23 24  1  0  0  0  0
 39 40  2  0  0  0  0
 23  5  1  0  0  0  0
  3  2  1  6  0  0  0
 35 27  1  0  0  0  0
 24 62  1  6  0  0  0
 34 32  1  0  0  0  0
 25 26  1  0  0  0  0
 32 30  1  0  0  0  0
 27 28  1  6  0  0  0
 27 25  1  0  0  0  0
 35 72  1  6  0  0  0
 23 21  1  0  0  0  0
 34 71  1  1  0  0  0
  5  7  1  0  0  0  0
 36 37  1  6  0  0  0
  7  9  1  0  0  0  0
 36 38  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 15 16  1  0  0  0  0
 19 21  1  0  0  0  0
 19  9  1  0  0  0  0
 29 39  1  0  0  0  0
 39  3  1  0  0  0  0
  7  8  2  0  0  0  0
 24 25  1  0  0  0  0
 10 11  1  0  0  0  0
 24  3  1  0  0  0  0
  2  1  1  0  0  0  0
 19 15  1  0  0  0  0
 12 13  2  0  0  0  0
  9 10  2  0  0  0  0
  5  6  1  6  0  0  0
 10 12  1  0  0  0  0
 23 61  1  6  0  0  0
 12 14  1  0  0  0  0
 21 22  1  0  0  0  0
 35 34  1  0  0  0  0
 19 20  1  6  0  0  0
 36 35  1  0  0  0  0
 15 47  1  6  0  0  0
 34 36  1  0  0  0  0
 14 46  1  6  0  0  0
 30 29  2  0  0  0  0
 16 17  1  6  0  0  0
 27 29  1  0  0  0  0
 16 18  1  0  0  0  0
 25 63  1  1  0  0  0
 21 57  1  1  0  0  0
 31 70  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 11 45  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  6 44  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042388

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@@]3(O[H])O[C@]4(OC([H])([H])[H])C(=O)C5=C(O[H])C(=O)[C@@]6([H])[C@]([H])(C6(C([H])([H])[H])C([H])([H])[H])[C@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]2([H])[C@]([H])(C1=O)C2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O9/c1-10-12-13-11(2)29(8)17(21(35)19(33)15-23(29)27(15,5)6)25(37)31(13,39-9)40-30(12,38)24(36)16-20(34)18(32)14-22(26(14,3)4)28(10,16)7/h10-15,22-23,34-35,38H,1-9H3/t10-,11-,12+,13+,14-,15-,22+,23+,28+,29+,30-,31-/m0/s1

> <INCHI_KEY>
QUWUCBOLPWPPSI-NUINNJDISA-N

> <FORMULA>
C31H38O9

> <MOLECULAR_WEIGHT>
554.636

> <EXACT_MASS>
554.251582804

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.08454786979232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,4S,5R,7S,12S,14S,19S,21R,22S,23S)-9,12,17-trihydroxy-14-methoxy-3,4,6,6,20,20,22,23-octamethyl-13-oxaheptacyclo[12.9.0.0^{2,12}.0^{4,10}.0^{5,7}.0^{16,22}.0^{19,21}]tricosa-9,16-diene-8,11,15,18-tetrone

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.8395130340000003

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.066283593117962

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.966026697708719

> <JCHEM_PKA_STRONGEST_BASIC>
-2.868250729615517

> <JCHEM_POLAR_SURFACE_AREA>
147.43

> <JCHEM_REFRACTIVITY>
143.3577

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4S,5R,7S,12S,14S,19S,21R,22S,23S)-9,12,17-trihydroxy-14-methoxy-3,4,6,6,20,20,22,23-octamethyl-13-oxaheptacyclo[12.9.0.0^{2,12}.0^{4,10}.0^{5,7}.0^{16,22}.0^{19,21}]tricosa-9,16-diene-8,11,15,18-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 84  0  0  0  0  0  0  0  0999 V2000
    2.0139    0.8573    2.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    1.2208    1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    1.2767    1.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5460    0.0229    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -0.8384    0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1304   -1.2022    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -2.1529    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -3.1254    1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -2.2475   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -2.7805    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -3.1295    1.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918   -2.9971   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -3.4627    0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -2.6365   -1.5360 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6548   -1.9110   -2.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9809   -1.1870   -1.9517 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8771   -0.9344   -3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -0.1300   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -1.7757   -1.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3075   -2.7022   -2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -0.2878   -1.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6962    0.2835   -2.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -0.0444   -0.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6406    1.4184   -0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1351    1.8997   -0.3423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4702    2.2288   -1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    3.0651    0.6340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8790    4.4065    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    2.7702    2.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1613    2.2856    0.9794 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8919    0.8544    1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350    2.4906    2.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0917    0.9375    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -0.1806    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    1.5120    3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -1.9370    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -3.5202    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988   -3.3938   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -2.1527   -3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838   -1.7189   -3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260   -0.8947   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    0.0197   -3.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.2962   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    0.8566   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -0.0993   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -2.4661   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -2.6344   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -3.7519   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    0.3160   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    0.1792   -3.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -0.2098   -3.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    1.3527   -2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -0.2866   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    2.1089   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    1.0482   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    1.3493   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048    2.5663   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    3.0054   -2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    4.7598   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    5.2006    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    4.3250    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.5693    5.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725    4.2440    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259    3.9936   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874    3.4774   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3017    2.0656    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517    1.8585   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206    0.2047    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    0.7031    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    0.5097    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 32 33  2  0
  4  5  1  0
 30 31  1  0
 23 24  1  0
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 23  5  1  0
  3  2  1  6
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  7  8  2  0
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 38 77  1  0
 38 78  1  0
 11 45  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  6 44  1  0
 22 58  1  0
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 17 48  1  0
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 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.014   0.857   2.301  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.357   1.221   1.088  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.071   1.277   1.195  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.546   0.023   1.655  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.746  -0.838   0.546  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.130  -1.202   0.588  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.049  -2.153   0.661  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.425  -3.125   1.255  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.347  -2.248  -0.057  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.394  -2.781   0.590  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.354  -3.130   1.928  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.692  -2.997  -0.106  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.648  -3.463   0.504  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.785  -2.636  -1.536  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.655  -1.911  -2.231  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.981  -1.187  -1.952  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.877  -0.934  -3.145  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.141  -0.130  -0.888  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.309  -1.776  -1.501  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.308  -2.702  -2.254  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.821  -0.288  -1.521  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.696   0.284  -2.949  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.518  -0.044  -0.756  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.641   1.418  -0.243  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.135   1.900  -0.342  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.470   2.229  -1.813  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.530   3.065   0.634  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.879   4.407   0.184  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.990   2.770   2.017  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.654   2.780   3.180  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.060   2.464   4.388  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.105   3.108   3.213  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.712   3.117   4.279  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.781   3.409   1.932  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.051   3.282   0.613  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.161   2.286   0.979  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.474   2.434   0.242  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.892   0.854   1.379  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.535   2.491   2.040  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.222   3.277   2.610  0.00  0.00           O+0
HETATM   41  H   UNK     0       3.092   0.938   2.135  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.790  -0.181   2.563  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.751   1.512   3.134  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.168  -1.937   1.235  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.232  -3.520   2.127  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.299  -3.394  -2.122  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.496  -2.153  -3.281  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.784  -1.719  -3.904  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.926  -0.895  -2.833  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.619   0.020  -3.616  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.517  -0.296  -0.009  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.893   0.857  -1.294  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.180  -0.099  -0.544  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.260  -2.466  -3.323  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.713  -2.634  -1.864  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.620  -3.752  -2.180  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.595   0.316  -1.047  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.630   0.179  -3.509  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.099  -0.210  -3.516  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.462   1.353  -2.924  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.325  -0.287  -1.458  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.015   2.109  -0.821  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.770   1.048  -0.090  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.359   1.349  -2.454  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.505   2.566  -1.925  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.811   3.005  -2.213  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.287   4.760  -0.770  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.073   5.201   0.916  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.794   4.325   0.061  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.764   2.569   5.063  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.473   4.244   2.016  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.326   3.994  -0.164  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.687   3.477  -0.015  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.302   2.066   0.857  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.452   1.859  -0.690  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.921   0.205   0.498  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.928   0.703   1.868  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.667   0.510   2.073  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   39   24                                             
CONECT    4    3    5                                                       
CONECT    5    4   23    7    6                                             
CONECT    6    5   44                                                       
CONECT    7    5    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   19   10                                                  
CONECT   10   11    9   12                                                  
CONECT   11   10   45                                                       
CONECT   12   13   10   14                                                  
CONECT   13   12                                                            
CONECT   14   15   16   12   46                                             
CONECT   15   14   16   19   47                                             
CONECT   16   14   15   17   18                                             
CONECT   17   16   48   49   50                                             
CONECT   18   16   51   52   53                                             
CONECT   19   21    9   15   20                                             
CONECT   20   19   54   55   56                                             
CONECT   21   23   19   22   57                                             
CONECT   22   21   58   59   60                                             
CONECT   23   24    5   21   61                                             
CONECT   24   23   62   25    3                                             
CONECT   25   26   27   24   63                                             
CONECT   26   25   64   65   66                                             
CONECT   27   35   28   25   29                                             
CONECT   28   27   67   68   69                                             
CONECT   29   39   30   27                                                  
CONECT   30   31   32   29                                                  
CONECT   31   30   70                                                       
CONECT   32   33   34   30                                                  
CONECT   33   32                                                            
CONECT   34   32   71   35   36                                             
CONECT   35   27   72   34   36                                             
CONECT   36   37   38   35   34                                             
CONECT   37   36   73   74   75                                             
CONECT   38   36   76   77   78                                             
CONECT   39   40   29    3                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    6                                                            
CONECT   45   11                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   31                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   37                                                            
CONECT   74   37                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  168    0
END

RDKit          3D

78 84  0  0  0  0  0  0  0  0999 V2000
    2.0139    0.8573    2.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    1.2208    1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    1.2767    1.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5460    0.0229    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -0.8384    0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1304   -1.2022    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -2.1529    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -3.1254    1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -2.2475   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -2.7805    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -3.1295    1.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918   -2.9971   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -3.4627    0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -2.6365   -1.5360 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6548   -1.9110   -2.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9809   -1.1870   -1.9517 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8771   -0.9344   -3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -0.1300   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -1.7757   -1.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3075   -2.7022   -2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -0.2878   -1.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  4  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₈O₉

Average Mass

554.6360 Da

Monoisotopic Mass

554.25158 Da

IUPAC Name

(1R,2R,3S,4S,5R,7S,12S,14S,19S,21R,22S,23S)-9,12,17-trihydroxy-14-methoxy-3,4,6,6,20,20,22,23-octamethyl-13-oxaheptacyclo[12.9.0.0^{2,12}.0^{4,10}.0^{5,7}.0^{16,22}.0^{19,21}]tricosa-9,16-diene-8,11,15,18-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=O)[C@@]3(O[H])O[C@]4(OC([H])([H])[H])C(=O)C5=C(O[H])C(=O)[C@@]6([H])[C@]([H])(C6(C([H])([H])[H])C([H])([H])[H])[C@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]2([H])[C@]([H])(C1=O)C2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H38O9/c1-10-12-13-11(2)29(8)17(21(35)19(33)15-23(29)27(15,5)6)25(37)31(13,39-9)40-30(12,38)24(36)16-20(34)18(32)14-22(26(14,3)4)28(10,16)7/h10-15,22-23,34-35,38H,1-9H3/t10-,11-,12+,13+,14-,15-,22+,23+,28+,29+,30-,31-/m0/s1

InChI Key

QUWUCBOLPWPPSI-NUINNJDISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-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
Anthracophyllum sp. BCC18695	JEOL database	Intaraudom, C., et al, Phytochem. Lett. 6, 345 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Carane monoterpenoid
Monoterpenoid
Ketal
Cyclohexenone
Cyclic alcohol
Vinylogous acid
Tetrahydrofuran
Ketone
Hemiacetal
Acetal
Oxacycle
Polyol
Enol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.53	ALOGPS
logP	3.84	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.97	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	143.36 m³·mol⁻¹	ChemAxon
Polarizability	57.08 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102442764

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Intaraudom, C., et al. (2013). Intaraudom, C., et al, Phytochem. Lett. 6, 345 (2013). Phytochem..

Showing NP-Card for aurisin G (NP0042388)

MOL for NP0042388 (aurisin G)

3D MOL for NP0042388 (aurisin G)

3D SDF for NP0042388 (aurisin G)

3D-SDF for NP0042388 (aurisin G)

PDB for NP0042388 (aurisin G)

3D PDB for NP0042388 (aurisin G)

SMILES for NP0042388 (aurisin G)

INCHI for NP0042388 (aurisin G)

Structure for NP0042388 (aurisin G)

3D Structure for NP0042388 (aurisin G)