NP-MRD: Showing NP-Card for Cratoxyarborequinone A (NP0024495)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 16:51:51 UTC

Updated at

2021-06-29 23:48:52 UTC

NP-MRD ID

NP0024495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cratoxyarborequinone A

Provided By

JEOL Database JEOL Logo

Description

2-[(1R)-1-(3-benzoyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Cratoxyarborequinone A is found in Cratoxylum sumatranum. It was first documented in 2002 (Seo, E.-K., et al.). Based on a literature review very few articles have been published on 2-[(1R)-1-(3-benzoyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118513D          

 99103  0  0  0  0            999 V2000
   -0.8912    2.5129   -2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    2.0181   -0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    1.3890   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    1.7262   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    1.1194    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    0.1857    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -0.1500    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -1.0672    2.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    0.4373    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    0.0680    0.7880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2694    0.2706    2.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6510    1.7344    2.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4451    2.6116    2.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    1.7493    3.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -1.2993    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.3385   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.1554   -1.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    0.0064   -2.7601 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8206    1.4364   -2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    2.3825   -3.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    2.1423   -5.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140    3.8149   -3.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5599    4.2975   -1.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2419    4.4932   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    5.6479   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    5.6625   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    6.9950   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -2.5471   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -3.7391   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -4.8819   -1.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -3.7423    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -5.0434    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -6.0381    0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -5.2096    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -4.4154    2.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -4.6301    3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -5.6441    4.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -6.4504    4.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -6.2385    3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -2.5334    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -2.6060    2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -0.4325    2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -1.2434    3.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962   -0.0810    2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -0.6680    3.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -1.5884    4.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9992   -0.3281    3.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4179    0.5996    2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8630    0.9913    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4607    1.1990    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055    0.8544    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171    1.4954    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736    2.3315   -0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    2.7327   -2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    1.7694   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    3.4489   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    2.4801   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -1.3598    3.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    0.7956    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -0.1328    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -0.3024    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    2.1734    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    2.1566    3.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    3.5952    3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    2.7891    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.1704    3.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.7720    3.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    1.3224    4.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -0.2721   -3.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.6277   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    1.6889   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.7683   -5.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    2.4020   -5.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    1.1076   -5.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    3.9460   -3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    4.4966   -3.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    5.2342   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    3.6013   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    3.5775   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    6.0190   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    4.6703    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    6.3268    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    6.9488   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    7.4648   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    7.6475   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -2.5709   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -5.6424   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -3.6293    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -4.0076    4.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -5.8098    5.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -7.2462    4.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -6.8758    2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -1.9448    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -1.7455    4.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7212   -0.7941    3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5140    0.1590    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1228    1.2668    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0656    1.8426    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707    1.9374    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 28 16  2  0  0  0  0
 16 15  1  0  0  0  0
 48 50  1  0  0  0  0
  3  2  1  0  0  0  0
 50 51  2  0  0  0  0
 16 17  1  0  0  0  0
  6  5  2  0  0  0  0
 17 18  1  0  0  0  0
 44 45  2  0  0  0  0
 31 32  1  0  0  0  0
 45 47  1  0  0  0  0
 32 33  2  0  0  0  0
 42 43  2  0  0  0  0
 34 35  2  0  0  0  0
 44 51  1  0  0  0  0
 35 36  1  0  0  0  0
  7  8  1  0  0  0  0
 36 37  2  0  0  0  0
  5  4  1  0  0  0  0
 37 38  1  0  0  0  0
  9 10  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 32 34  1  0  0  0  0
 51 52  1  0  0  0  0
 29 30  1  0  0  0  0
 52 53  2  0  0  0  0
 40 41  1  0  0  0  0
 52  5  1  0  0  0  0
 10 11  1  0  0  0  0
 45 46  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
 11 12  1  0  0  0  0
 48 49  1  0  0  0  0
 12 13  1  0  0  0  0
  6 42  1  0  0  0  0
 18 19  1  0  0  0  0
 10 15  1  0  0  0  0
 19 20  2  0  0  0  0
 42 44  1  0  0  0  0
 20 22  1  0  0  0  0
 15 40  2  0  0  0  0
 20 21  1  0  0  0  0
  9  3  1  0  0  0  0
 22 23  1  0  0  0  0
 40 31  1  0  0  0  0
 23 24  1  0  0  0  0
  9  7  2  0  0  0  0
 24 25  2  3  0  0  0
 31 29  2  0  0  0  0
 25 26  1  0  0  0  0
 47 48  2  0  0  0  0
 25 27  1  0  0  0  0
 29 28  1  0  0  0  0
 12 14  1  0  0  0  0
  4 57  1  0  0  0  0
 47 95  1  0  0  0  0
 50 99  1  0  0  0  0
  8 58  1  0  0  0  0
 10 59  1  6  0  0  0
 46 94  1  0  0  0  0
 49 96  1  0  0  0  0
 49 97  1  0  0  0  0
 49 98  1  0  0  0  0
 28 86  1  0  0  0  0
 18 69  1  0  0  0  0
 18 70  1  0  0  0  0
 35 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 90  1  0  0  0  0
 38 91  1  0  0  0  0
 39 92  1  0  0  0  0
 30 87  1  0  0  0  0
 41 93  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
 12 62  1  6  0  0  0
 13 63  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 19 71  1  0  0  0  0
 22 75  1  0  0  0  0
 22 76  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 21 74  1  0  0  0  0
 23 77  1  0  0  0  0
 23 78  1  0  0  0  0
 24 79  1  0  0  0  0
 26 80  1  0  0  0  0
 26 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 83  1  0  0  0  0
 27 84  1  0  0  0  0
 27 85  1  0  0  0  0
 14 66  1  0  0  0  0
 14 67  1  0  0  0  0
 14 68  1  0  0  0  0
M  END

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
   -0.8912    2.5129   -2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    2.0181   -0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    1.3890   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    1.7262   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    1.1194    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    0.1857    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -0.1500    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -1.0672    2.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    0.4373    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    0.0680    0.7880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2694    0.2706    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    1.7344    2.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4451    2.6116    2.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    1.7493    3.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -1.2993    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.3385   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.1554   -1.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    0.0064   -2.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206    1.4364   -2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    2.3825   -3.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    2.1423   -5.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140    3.8149   -3.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    4.2975   -1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    4.4932   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    5.6479   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    5.6625   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    6.9950   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -2.5471   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -3.7391   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -4.8819   -1.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -3.7423    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -5.0434    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -6.0381    0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -5.2096    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -4.4154    2.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -4.6301    3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -5.6441    4.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -6.4504    4.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -6.2385    3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -2.5334    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -2.6060    2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -0.4325    2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -1.2434    3.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962   -0.0810    2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -0.6680    3.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -1.5884    4.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9992   -0.3281    3.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4179    0.5996    2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8630    0.9913    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4607    1.1990    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055    0.8544    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171    1.4954    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736    2.3315   -0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    2.7327   -2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    1.7694   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    3.4489   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    2.4801   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -1.3598    3.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    0.7956    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -0.1328    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -0.3024    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    2.1734    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    2.1566    3.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    3.5952    3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    2.7891    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.1704    3.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.7720    3.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    1.3224    4.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -0.2721   -3.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.6277   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    1.6889   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.7683   -5.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    2.4020   -5.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    1.1076   -5.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    3.9460   -3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    4.4966   -3.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    5.2342   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    3.6013   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    3.5775   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    6.0190   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    4.6703    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    6.3268    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    6.9488   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    7.4648   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    7.6475   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -2.5709   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -5.6424   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -3.6293    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -4.0076    4.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -5.8098    5.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -7.2462    4.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -6.8758    2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -1.9448    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -1.7455    4.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7212   -0.7941    3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5140    0.1590    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1228    1.2668    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0656    1.8426    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707    1.9374    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 28 16  2  0
 16 15  1  0
 48 50  1  0
  3  2  1  0
 50 51  2  0
 16 17  1  0
  6  5  2  0
 17 18  1  0
 44 45  2  0
 31 32  1  0
 45 47  1  0
 32 33  2  0
 42 43  2  0
 34 35  2  0
 44 51  1  0
 35 36  1  0
  7  8  1  0
 36 37  2  0
  5  4  1  0
 37 38  1  0
  9 10  1  0
 38 39  2  0
 39 34  1  0
 32 34  1  0
 51 52  1  0
 29 30  1  0
 52 53  2  0
 40 41  1  0
 52  5  1  0
 10 11  1  0
 45 46  1  0
  2  1  1  0
  4  3  2  0
 11 12  1  0
 48 49  1  0
 12 13  1  0
  6 42  1  0
 18 19  1  0
 10 15  1  0
 19 20  2  0
 42 44  1  0
 20 22  1  0
 15 40  2  0
 20 21  1  0
  9  3  1  0
 22 23  1  0
 40 31  1  0
 23 24  1  0
  9  7  2  0
 24 25  2  3
 31 29  2  0
 25 26  1  0
 47 48  2  0
 25 27  1  0
 29 28  1  0
 12 14  1  0
  4 57  1  0
 47 95  1  0
 50 99  1  0
  8 58  1  0
 10 59  1  6
 46 94  1  0
 49 96  1  0
 49 97  1  0
 49 98  1  0
 28 86  1  0
 18 69  1  0
 18 70  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  0
 38 91  1  0
 39 92  1  0
 30 87  1  0
 41 93  1  0
 11 60  1  0
 11 61  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
 12 62  1  6
 13 63  1  0
 13 64  1  0
 13 65  1  0
 19 71  1  0
 22 75  1  0
 22 76  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 26 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 27 85  1  0
 14 66  1  0
 14 67  1  0
 14 68  1  0
M  END


  Mrv1652306192118513D          

 99103  0  0  0  0            999 V2000
   -0.8912    2.5129   -2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    2.0181   -0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    1.3890   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    1.7262   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    1.1194    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    0.1857    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -0.1500    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -1.0672    2.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    0.4373    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    0.0680    0.7880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2694    0.2706    2.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6510    1.7344    2.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4451    2.6116    2.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    1.7493    3.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -1.2993    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.3385   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.1554   -1.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    0.0064   -2.7601 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8206    1.4364   -2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    2.3825   -3.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    2.1423   -5.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140    3.8149   -3.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5599    4.2975   -1.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2419    4.4932   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    5.6479   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    5.6625   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    6.9950   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -2.5471   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -3.7391   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -4.8819   -1.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -3.7423    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -5.0434    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -6.0381    0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -5.2096    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -4.4154    2.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -4.6301    3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -5.6441    4.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -6.4504    4.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -6.2385    3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -2.5334    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -2.6060    2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -0.4325    2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -1.2434    3.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962   -0.0810    2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -0.6680    3.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -1.5884    4.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9992   -0.3281    3.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4179    0.5996    2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8630    0.9913    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4607    1.1990    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055    0.8544    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171    1.4954    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736    2.3315   -0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    2.7327   -2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    1.7694   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    3.4489   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    2.4801   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -1.3598    3.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    0.7956    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -0.1328    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -0.3024    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    2.1734    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    2.1566    3.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    3.5952    3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    2.7891    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.1704    3.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.7720    3.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    1.3224    4.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -0.2721   -3.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.6277   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    1.6889   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.7683   -5.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    2.4020   -5.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    1.1076   -5.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    3.9460   -3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    4.4966   -3.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    5.2342   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    3.6013   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    3.5775   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    6.0190   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    4.6703    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    6.3268    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    6.9488   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    7.4648   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    7.6475   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -2.5709   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -5.6424   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -3.6293    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -4.0076    4.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -5.8098    5.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -7.2462    4.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -6.8758    2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -1.9448    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -1.7455    4.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7212   -0.7941    3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5140    0.1590    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1228    1.2668    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0656    1.8426    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707    1.9374    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 28 16  2  0  0  0  0
 16 15  1  0  0  0  0
 48 50  1  0  0  0  0
  3  2  1  0  0  0  0
 50 51  2  0  0  0  0
 16 17  1  0  0  0  0
  6  5  2  0  0  0  0
 17 18  1  0  0  0  0
 44 45  2  0  0  0  0
 31 32  1  0  0  0  0
 45 47  1  0  0  0  0
 32 33  2  0  0  0  0
 42 43  2  0  0  0  0
 34 35  2  0  0  0  0
 44 51  1  0  0  0  0
 35 36  1  0  0  0  0
  7  8  1  0  0  0  0
 36 37  2  0  0  0  0
  5  4  1  0  0  0  0
 37 38  1  0  0  0  0
  9 10  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 32 34  1  0  0  0  0
 51 52  1  0  0  0  0
 29 30  1  0  0  0  0
 52 53  2  0  0  0  0
 40 41  1  0  0  0  0
 52  5  1  0  0  0  0
 10 11  1  0  0  0  0
 45 46  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
 11 12  1  0  0  0  0
 48 49  1  0  0  0  0
 12 13  1  0  0  0  0
  6 42  1  0  0  0  0
 18 19  1  0  0  0  0
 10 15  1  0  0  0  0
 19 20  2  0  0  0  0
 42 44  1  0  0  0  0
 20 22  1  0  0  0  0
 15 40  2  0  0  0  0
 20 21  1  0  0  0  0
  9  3  1  0  0  0  0
 22 23  1  0  0  0  0
 40 31  1  0  0  0  0
 23 24  1  0  0  0  0
  9  7  2  0  0  0  0
 24 25  2  3  0  0  0
 31 29  2  0  0  0  0
 25 26  1  0  0  0  0
 47 48  2  0  0  0  0
 25 27  1  0  0  0  0
 29 28  1  0  0  0  0
 12 14  1  0  0  0  0
  4 57  1  0  0  0  0
 47 95  1  0  0  0  0
 50 99  1  0  0  0  0
  8 58  1  0  0  0  0
 10 59  1  6  0  0  0
 46 94  1  0  0  0  0
 49 96  1  0  0  0  0
 49 97  1  0  0  0  0
 49 98  1  0  0  0  0
 28 86  1  0  0  0  0
 18 69  1  0  0  0  0
 18 70  1  0  0  0  0
 35 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 90  1  0  0  0  0
 38 91  1  0  0  0  0
 39 92  1  0  0  0  0
 30 87  1  0  0  0  0
 41 93  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
 12 62  1  6  0  0  0
 13 63  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 19 71  1  0  0  0  0
 22 75  1  0  0  0  0
 22 76  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 21 74  1  0  0  0  0
 23 77  1  0  0  0  0
 23 78  1  0  0  0  0
 24 79  1  0  0  0  0
 26 80  1  0  0  0  0
 26 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 83  1  0  0  0  0
 27 84  1  0  0  0  0
 27 85  1  0  0  0  0
 14 66  1  0  0  0  0
 14 67  1  0  0  0  0
 14 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])C(O[H])=C(C(OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C1[H])[C@@]([H])(C1=C(O[H])C2=C(C([H])=C1OC([H])([H])[H])C(=O)C1=C([H])C(=C([H])C(O[H])=C1C2=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H46O9/c1-23(2)12-11-13-25(5)16-17-53-34-22-32(46)39(40(47)27-14-9-8-10-15-27)44(51)37(34)28(18-24(3)4)36-33(52-7)21-30-38(43(36)50)42(49)35-29(41(30)48)19-26(6)20-31(35)45/h8-10,12,14-16,19-22,24,28,45-46,50-51H,11,13,17-18H2,1-7H3/b25-16+/t28-/m1/s1

> <INCHI_KEY>
RVMDRFGVGIPJRT-RBXKPUFLSA-N

> <FORMULA>
C44H46O9

> <MOLECULAR_WEIGHT>
718.843

> <EXACT_MASS>
718.314183061

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
80.6213705587455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R)-1-(3-benzoyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
12.537806597666666

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.048237249462552

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.156039645455634

> <JCHEM_PKA_STRONGEST_BASIC>
-4.578415398201373

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
208.57489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R)-1-(3-benzoyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
   -0.8912    2.5129   -2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    2.0181   -0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    1.3890   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    1.7262   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    1.1194    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    0.1857    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -0.1500    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -1.0672    2.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    0.4373    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    0.0680    0.7880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2694    0.2706    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    1.7344    2.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4451    2.6116    2.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    1.7493    3.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -1.2993    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.3385   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.1554   -1.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    0.0064   -2.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206    1.4364   -2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    2.3825   -3.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    2.1423   -5.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140    3.8149   -3.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    4.2975   -1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    4.4932   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    5.6479   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    5.6625   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    6.9950   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -2.5471   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -3.7391   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -4.8819   -1.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -3.7423    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -5.0434    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -6.0381    0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -5.2096    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -4.4154    2.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -4.6301    3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -5.6441    4.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -6.4504    4.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -6.2385    3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -2.5334    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -2.6060    2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -0.4325    2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -1.2434    3.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962   -0.0810    2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -0.6680    3.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -1.5884    4.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9992   -0.3281    3.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4179    0.5996    2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8630    0.9913    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4607    1.1990    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055    0.8544    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171    1.4954    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736    2.3315   -0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    2.7327   -2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    1.7694   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    3.4489   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    2.4801   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -1.3598    3.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    0.7956    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -0.1328    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -0.3024    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    2.1734    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    2.1566    3.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    3.5952    3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    2.7891    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.1704    3.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.7720    3.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    1.3224    4.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -0.2721   -3.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.6277   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    1.6889   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.7683   -5.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    2.4020   -5.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    1.1076   -5.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    3.9460   -3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    4.4966   -3.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    5.2342   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    3.6013   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    3.5775   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    6.0190   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    4.6703    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    6.3268    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    6.9488   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    7.4648   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    7.6475   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -2.5709   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -5.6424   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -3.6293    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -4.0076    4.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -5.8098    5.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -7.2462    4.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -6.8758    2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -1.9448    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -1.7455    4.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7212   -0.7941    3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5140    0.1590    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1228    1.2668    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0656    1.8426    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707    1.9374    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 28 16  2  0
 16 15  1  0
 48 50  1  0
  3  2  1  0
 50 51  2  0
 16 17  1  0
  6  5  2  0
 17 18  1  0
 44 45  2  0
 31 32  1  0
 45 47  1  0
 32 33  2  0
 42 43  2  0
 34 35  2  0
 44 51  1  0
 35 36  1  0
  7  8  1  0
 36 37  2  0
  5  4  1  0
 37 38  1  0
  9 10  1  0
 38 39  2  0
 39 34  1  0
 32 34  1  0
 51 52  1  0
 29 30  1  0
 52 53  2  0
 40 41  1  0
 52  5  1  0
 10 11  1  0
 45 46  1  0
  2  1  1  0
  4  3  2  0
 11 12  1  0
 48 49  1  0
 12 13  1  0
  6 42  1  0
 18 19  1  0
 10 15  1  0
 19 20  2  0
 42 44  1  0
 20 22  1  0
 15 40  2  0
 20 21  1  0
  9  3  1  0
 22 23  1  0
 40 31  1  0
 23 24  1  0
  9  7  2  0
 24 25  2  3
 31 29  2  0
 25 26  1  0
 47 48  2  0
 25 27  1  0
 29 28  1  0
 12 14  1  0
  4 57  1  0
 47 95  1  0
 50 99  1  0
  8 58  1  0
 10 59  1  6
 46 94  1  0
 49 96  1  0
 49 97  1  0
 49 98  1  0
 28 86  1  0
 18 69  1  0
 18 70  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  0
 38 91  1  0
 39 92  1  0
 30 87  1  0
 41 93  1  0
 11 60  1  0
 11 61  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
 12 62  1  6
 13 63  1  0
 13 64  1  0
 13 65  1  0
 19 71  1  0
 22 75  1  0
 22 76  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 26 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 27 85  1  0
 14 66  1  0
 14 67  1  0
 14 68  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.891   2.513  -2.236  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.463   2.018  -0.970  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.406   1.389  -0.200  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.763   1.726  -0.274  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.693   1.119   0.571  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.272   0.186   1.509  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.904  -0.150   1.594  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.476  -1.067   2.523  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.943   0.437   0.744  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.555   0.068   0.788  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.269   0.271   2.160  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.651   1.734   2.493  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.445   2.612   2.826  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.623   1.749   3.679  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.849  -1.299   0.121  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.162  -1.339  -1.260  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.208  -0.155  -1.953  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.383   0.006  -2.760  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.821   1.436  -2.620  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.971   2.382  -3.569  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.721   2.142  -5.038  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.414   3.815  -3.281  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.560   4.298  -1.827  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.242   4.493  -1.123  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.576   5.648  -0.926  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.279   5.662  -0.159  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.012   6.995  -1.431  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.380  -2.547  -1.931  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.377  -3.739  -1.224  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.585  -4.882  -1.951  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.172  -3.742   0.159  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.244  -5.043   0.870  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.805  -6.038   0.287  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.897  -5.210   2.193  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.981  -4.415   2.588  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.588  -4.630   3.828  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.126  -5.644   4.667  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.060  -6.450   4.269  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.450  -6.239   3.031  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.860  -2.533   0.810  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.553  -2.606   2.140  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.269  -0.433   2.408  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.902  -1.243   3.258  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.696  -0.081   2.297  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.652  -0.668   3.135  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.340  -1.588   4.100  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.999  -0.328   3.024  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.418   0.600   2.063  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.863   0.991   1.964  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.461   1.199   1.235  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.106   0.854   1.350  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.117   1.495   0.462  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.474   2.332  -0.360  0.00  0.00           O+0
HETATM   54  H   UNK     0      -0.002   2.733  -2.832  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.483   1.769  -2.781  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.445   3.449  -2.116  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.112   2.480  -0.975  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.251  -1.360   3.061  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.088   0.796   0.166  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.693  -0.133   2.997  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.207  -0.302   2.134  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.174   2.173   1.635  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.177   2.157   3.604  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.767   3.595   3.186  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.177   2.789   1.948  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.525   1.170   3.453  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.938   2.772   3.913  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.161   1.322   4.576  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.131  -0.272  -3.785  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.211  -0.628  -2.417  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.031   1.689  -1.584  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.892   2.768  -5.384  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.614   2.402  -5.617  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.474   1.108  -5.281  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.392   3.946  -3.764  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.724   4.497  -3.796  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.128   5.234  -1.830  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.176   3.601  -1.246  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.809   3.578  -0.720  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.535   6.019  -0.797  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.002   4.670   0.211  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.360   6.327   0.708  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.876   6.949  -2.098  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.200   7.465  -1.997  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.268   7.648  -0.590  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.544  -2.571  -3.004  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.313  -5.642  -1.387  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.364  -3.629   1.944  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.423  -4.008   4.137  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.601  -5.810   5.631  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.706  -7.246   4.919  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.625  -6.876   2.722  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.146  -1.945   2.323  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.371  -1.746   4.080  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.721  -0.794   3.692  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.514   0.159   2.251  0.00  0.00           H+0
HETATM   97  H   UNK     0     -10.123   1.267   0.937  0.00  0.00           H+0
HETATM   98  H   UNK     0     -10.066   1.843   2.621  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.771   1.937   0.496  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    3    1                                                       
CONECT    3    2    4    9                                                  
CONECT    4    5    3   57                                                  
CONECT    5    6    4   52                                                  
CONECT    6    7    5   42                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   58                                                       
CONECT    9   10    3    7                                                  
CONECT   10    9   11   15   59                                             
CONECT   11   10   12   60   61                                             
CONECT   12   11   13   14   62                                             
CONECT   13   12   63   64   65                                             
CONECT   14   12   66   67   68                                             
CONECT   15   16   10   40                                                  
CONECT   16   28   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   69   70                                             
CONECT   19   18   20   71                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   72   73   74                                             
CONECT   22   20   23   75   76                                             
CONECT   23   22   24   77   78                                             
CONECT   24   23   25   79                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   80   81   82                                             
CONECT   27   25   83   84   85                                             
CONECT   28   16   29   86                                                  
CONECT   29   30   31   28                                                  
CONECT   30   29   87                                                       
CONECT   31   32   40   29                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   35   39   32                                                  
CONECT   35   34   36   88                                                  
CONECT   36   35   37   89                                                  
CONECT   37   36   38   90                                                  
CONECT   38   37   39   91                                                  
CONECT   39   38   34   92                                                  
CONECT   40   41   15   31                                                  
CONECT   41   40   93                                                       
CONECT   42   43    6   44                                                  
CONECT   43   42                                                            
CONECT   44   45   51   42                                                  
CONECT   45   44   47   46                                                  
CONECT   46   45   94                                                       
CONECT   47   45   48   95                                                  
CONECT   48   50   49   47                                                  
CONECT   49   48   96   97   98                                             
CONECT   50   48   51   99                                                  
CONECT   51   50   44   52                                                  
CONECT   52   51   53    5                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    4                                                            
CONECT   58    8                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   30                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   41                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   49                                                            
CONECT   97   49                                                            
CONECT   98   49                                                            
CONECT   99   50                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  206    0
END

RDKit          3D

99103  0  0  0  0  0  0  0  0999 V2000
   -0.8912    2.5129   -2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    2.0181   -0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    1.3890   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    1.7262   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    1.1194    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    0.1857    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -0.1500    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -1.0672    2.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    0.4373    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    0.0680    0.7880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2694    0.2706    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    1.7344    2.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4451    2.6116    2.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    1.7493    3.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -1.2993    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.3385   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.1554   -1.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    0.0064   -2.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206    1.4364   -2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    2.3825   -3.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    2.1423   -5.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140    3.8149   -3.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    4.2975   -1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    4.4932   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    5.6479   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    5.6625   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    6.9950   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -2.5471   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -3.7391   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -4.8819   -1.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -3.7423    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -5.0434    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -6.0381    0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -5.2096    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -4.4154    2.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -4.6301    3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -5.6441    4.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -6.4504    4.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -6.2385    3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -2.5334    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -2.6060    2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -0.4325    2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -1.2434    3.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962   -0.0810    2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -0.6680    3.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   -1.5884    4.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9992   -0.3281    3.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4179    0.5996    2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8630    0.9913    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4607    1.1990    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055    0.8544    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171    1.4954    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736    2.3315   -0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    2.7327   -2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    1.7694   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    3.4489   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    2.4801   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -1.3598    3.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    0.7956    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -0.1328    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -0.3024    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    2.1734    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    2.1566    3.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    3.5952    3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    2.7891    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.1704    3.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.7720    3.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    1.3224    4.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -0.2721   -3.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.6277   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    1.6889   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.7683   -5.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    2.4020   -5.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    1.1076   -5.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    3.9460   -3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    4.4966   -3.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    5.2342   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    3.6013   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    3.5775   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    6.0190   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    4.6703    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    6.3268    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    6.9488   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    7.4648   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    7.6475   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -2.5709   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -5.6424   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -3.6293    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -4.0076    4.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -5.8098    5.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -7.2462    4.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -6.8758    2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -1.9448    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707   -1.7455    4.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7212   -0.7941    3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5140    0.1590    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1228    1.2668    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0656    1.8426    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707    1.9374    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 28 16  2  0
 16 15  1  0
 48 50  1  0
  3  2  1  0
 50 51  2  0
 16 17  1  0
  6  5  2  0
 17 18  1  0
 44 45  2  0
 31 32  1  0
 45 47  1  0
 32 33  2  0
 42 43  2  0
 34 35  2  0
 44 51  1  0
 35 36  1  0
  7  8  1  0
 36 37  2  0
  5  4  1  0
 37 38  1  0
  9 10  1  0
 38 39  2  0
 39 34  1  0
 32 34  1  0
 51 52  1  0
 29 30  1  0
 52 53  2  0
 40 41  1  0
 52  5  1  0
 10 11  1  0
 45 46  1  0
  2  1  1  0
  4  3  2  0
 11 12  1  0
 48 49  1  0
 12 13  1  0
  6 42  1  0
 18 19  1  0
 10 15  1  0
 19 20  2  0
 42 44  1  0
 20 22  1  0
 15 40  2  0
 20 21  1  0
  9  3  1  0
 22 23  1  0
 40 31  1  0
 23 24  1  0
  9  7  2  0
 24 25  2  3
 31 29  2  0
 25 26  1  0
 47 48  2  0
 25 27  1  0
 29 28  1  0
 12 14  1  0
  4 57  1  0
 47 95  1  0
 50 99  1  0
  8 58  1  0
 10 59  1  6
 46 94  1  0
 49 96  1  0
 49 97  1  0
 49 98  1  0
 28 86  1  0
 18 69  1  0
 18 70  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  0
 38 91  1  0
 39 92  1  0
 30 87  1  0
 41 93  1  0
 11 60  1  0
 11 61  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
 12 62  1  6
 13 63  1  0
 13 64  1  0
 13 65  1  0
 19 71  1  0
 22 75  1  0
 22 76  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 26 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 27 85  1  0
 14 66  1  0
 14 67  1  0
 14 68  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₄₆O₉

Average Mass

718.8430 Da

Monoisotopic Mass

718.31418 Da

IUPAC Name

2-[(1R)-1-(3-benzoyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione

Traditional Name

2-[(1R)-1-(3-benzoyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])C(O[H])=C(C(OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C1[H])[C@@]([H])(C1=C(O[H])C2=C(C([H])=C1OC([H])([H])[H])C(=O)C1=C([H])C(=C([H])C(O[H])=C1C2=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C44H46O9/c1-23(2)12-11-13-25(5)16-17-53-34-22-32(46)39(40(47)27-14-9-8-10-15-27)44(51)37(34)28(18-24(3)4)36-33(52-7)21-30-38(43(36)50)42(49)35-29(41(30)48)19-26(6)20-31(35)45/h8-10,12,14-16,19-22,24,28,45-46,50-51H,11,13,17-18H2,1-7H3/b25-16+/t28-/m1/s1

InChI Key

RVMDRFGVGIPJRT-RBXKPUFLSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cratoxylum sumatranum	JEOL database	Seo, E.-K., et al, J. Nat. Prod. 65, 299(2002)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Benzophenone
Aryl-phenylketone
Diphenylmethane
Aromatic monoterpenoid
Monoterpenoid
Phenoxy compound
Benzoyl
Anisole
Aryl ketone
Resorcinol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Vinylogous acid
Ketone
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	6.71	ALOGPS
logP	12.54	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	6.16	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	208.57 m³·mol⁻¹	ChemAxon
Polarizability	80.62 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

552565

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636862

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Seo, E.-K., et al. (2002). Seo, E.-K., et al, J. Nat. Prod. 65, 299(2002). J. Nat. Prod..

Showing NP-Card for Cratoxyarborequinone A (NP0024495)

MOL for NP0024495 (Cratoxyarborequinone A)

3D MOL for NP0024495 (Cratoxyarborequinone A)

3D SDF for NP0024495 (Cratoxyarborequinone A)

3D-SDF for NP0024495 (Cratoxyarborequinone A)

PDB for NP0024495 (Cratoxyarborequinone A)

3D PDB for NP0024495 (Cratoxyarborequinone A)

SMILES for NP0024495 (Cratoxyarborequinone A)

INCHI for NP0024495 (Cratoxyarborequinone A)

Structure for NP0024495 (Cratoxyarborequinone A)

3D Structure for NP0024495 (Cratoxyarborequinone A)