NP-MRD: Showing NP-Card for 18-deoxyleucopaxillone A (NP0006720)

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Record Information

Version

1.0

Created at

2020-12-09 03:39:54 UTC

Updated at

2021-07-15 16:55:36 UTC

NP-MRD ID

NP0006720

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-deoxyleucopaxillone A

Provided By

NPAtlas

Description

(3R,5R,6S)-5-(acetyloxy)-2-hydroxy-2-methyl-6-[(1R,2S,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]heptan-3-yl acetate belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. 18-deoxyleucopaxillone A is found in Leucopaxillus gentianeus. It was first documented in 2006 (PMID: 17190463). Based on a literature review very few articles have been published on (3R,5R,6S)-5-(acetyloxy)-2-hydroxy-2-methyl-6-[(1R,2S,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]heptan-3-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119073D          

 94 97  0  0  0  0            999 V2000
    3.4997   -2.1480    3.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -2.1998    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -3.2924    1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -1.0774    1.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -1.0838    0.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4910   -1.0839   -0.7532 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4803   -0.0380   -0.4724 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5846   -0.3527   -1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315   -0.6981   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787   -1.0258   -1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0529   -0.7508    0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118    1.4002   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5410    2.1683    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    2.0943   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    1.7203   -1.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -0.2919   -0.6356 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1361   -0.6189   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -0.5014    0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8981   -0.0352    1.4598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3169    0.8668    1.7198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2990    0.2337    0.7619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5557   -1.1421    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639    1.0388    0.5584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2918    1.0706    1.8627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5034    0.2140    1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -0.1330    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    0.3425   -0.4709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7920    1.4048   -0.8064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1229    0.7309   -1.0309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1263   -0.6197   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7056   -1.5163   -1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4316   -0.9525    0.8673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1525   -2.4197    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3954   -0.5835    1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    0.6811   -0.6423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3394    1.7769   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.4911   -1.3186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2036   -0.3438   -1.5506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3875    0.2632   -0.4767 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1179    1.6515   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -1.2791    3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -2.1226    4.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -3.0491    3.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -2.1977   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -1.0801   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -2.1246   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658   -0.1597    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8108   -0.3212   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7250   -0.7548   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030   -2.0846   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    1.5513    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997    2.8767   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    2.8588    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106    3.1554   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    1.6193   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    2.0245    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    2.4929   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    0.7848   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -1.6748   -2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.5190   -2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    0.0145   -2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -1.6191   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -0.8522    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.5710    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    0.7588    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    1.9202    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -1.3442    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -1.9760    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -1.3363    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    2.1067    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    2.1001    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    0.7613    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -0.1577    2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -0.5203   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251    2.1177   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498    2.0292    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2011    0.6169   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9649    1.3575   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484   -2.6857    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195   -2.9515    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658   -2.7116    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9636   -1.5003    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691    0.1450    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050   -0.1700    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    1.8764   -2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    1.4317   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306    2.7583   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471   -0.5364   -2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -1.4049   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    0.2847   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -1.4014   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    2.4549   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    1.9671   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    1.6413   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  6  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 18  1  0  0  0  0
 39 21  1  0  0  0  0
 35 23  1  0  0  0  0
 32 26  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
  5 44  1  1  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  1  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 13 51  1  0  0  0  0
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 15 57  1  0  0  0  0
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 18 62  1  1  0  0  0
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 20 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
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 23 70  1  6  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 73  1  0  0  0  0
 27 74  1  6  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 33 79  1  0  0  0  0
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 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 88  1  0  0  0  0
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 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
M  END

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
    3.4997   -2.1480    3.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -2.1998    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -3.2924    1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -1.0774    1.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -1.0838    0.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4910   -1.0839   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803   -0.0380   -0.4724 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5846   -0.3527   -1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315   -0.6981   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787   -1.0258   -1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0529   -0.7508    0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118    1.4002   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5410    2.1683    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    2.0943   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    1.7203   -1.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -0.2919   -0.6356 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1361   -0.6189   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -0.5014    0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8981   -0.0352    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.8668    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.2337    0.7619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5557   -1.1421    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639    1.0388    0.5584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2918    1.0706    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    0.2140    1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -0.1330    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    0.3425   -0.4709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7920    1.4048   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229    0.7309   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1263   -0.6197   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7056   -1.5163   -1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4316   -0.9525    0.8673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1525   -2.4197    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3954   -0.5835    1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    0.6811   -0.6423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3394    1.7769   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.4911   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.3438   -1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    0.2632   -0.4767 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1179    1.6515   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -1.2791    3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -2.1226    4.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -3.0491    3.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -2.1977   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -1.0801   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -2.1246   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8108   -0.3212   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119073D          

 94 97  0  0  0  0            999 V2000
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 29 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C4[C@@]([H])(C([H])([H])C([H])([H])C(=O)C4(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O6/c1-20(26(39-21(2)35)19-29(31(6,7)38)40-22(3)36)23-15-16-34(10)27-13-11-24-25(12-14-28(37)30(24,4)5)32(27,8)17-18-33(23,34)9/h11,20,23,25-27,29,38H,12-19H2,1-10H3/t20-,23+,25+,26+,27+,29+,32-,33+,34-/m0/s1

> <INCHI_KEY>
FPMMXOUBTPOZNW-SPYCCOATSA-N

> <FORMULA>
C34H54O6

> <MOLECULAR_WEIGHT>
558.8

> <EXACT_MASS>
558.392039459

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.71321107068309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R,6S)-5-(acetyloxy)-2-hydroxy-2-methyl-6-[(1R,2S,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]heptan-3-yl acetate

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.6741112583333315

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.551342857039653

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.298138555369402

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1057931354992325

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
156.18850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R,6S)-5-(acetyloxy)-2-hydroxy-2-methyl-6-[(1R,2S,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]heptan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
    3.4997   -2.1480    3.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -2.1998    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -3.2924    1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -1.0774    1.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -1.0838    0.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4910   -1.0839   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803   -0.0380   -0.4724 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5846   -0.3527   -1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315   -0.6981   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787   -1.0258   -1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0529   -0.7508    0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118    1.4002   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5410    2.1683    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    2.0943   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    1.7203   -1.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -0.2919   -0.6356 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1361   -0.6189   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -0.5014    0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8981   -0.0352    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.8668    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.2337    0.7619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5557   -1.1421    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639    1.0388    0.5584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2918    1.0706    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    0.2140    1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -0.1330    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    0.3425   -0.4709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7920    1.4048   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229    0.7309   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1263   -0.6197   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7056   -1.5163   -1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4316   -0.9525    0.8673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1525   -2.4197    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3954   -0.5835    1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    0.6811   -0.6423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3394    1.7769   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.4911   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.3438   -1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    0.2632   -0.4767 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1179    1.6515   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -1.2791    3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -2.1226    4.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -3.0491    3.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -2.1977   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -1.0801   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -2.1246   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658   -0.1597    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8108   -0.3212   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7250   -0.7548   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030   -2.0846   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    1.5513    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997    2.8767   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    2.8588    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106    3.1554   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    1.6193   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    2.0245    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    2.4929   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    0.7848   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -1.6748   -2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.5190   -2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    0.0145   -2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -1.6191   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -0.8522    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.5710    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    0.7588    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    1.9202    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -1.3442    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -1.9760    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -1.3363    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    2.1067    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    2.1001    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    0.7613    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -0.1577    2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -0.5203   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251    2.1177   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498    2.0292    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2011    0.6169   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9649    1.3575   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484   -2.6857    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195   -2.9515    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658   -2.7116    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9636   -1.5003    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691    0.1450    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050   -0.1700    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    1.8764   -2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    1.4317   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306    2.7583   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471   -0.5364   -2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -1.4049   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    0.2847   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -1.4014   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    2.4549   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    1.9671   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    1.6413   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  6
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 27 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 39 18  1  0
 39 21  1  0
 35 23  1  0
 32 26  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  1
  6 45  1  0
  6 46  1  0
  7 47  1  1
 10 48  1  0
 10 49  1  0
 10 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  6
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  1
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  6
 24 71  1  0
 24 72  1  0
 25 73  1  0
 27 74  1  6
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       3.500  -2.148   3.639  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.253  -2.200   2.155  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.917  -3.292   1.621  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.388  -1.077   1.363  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.172  -1.084   0.011  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.491  -1.084  -0.753  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.480  -0.038  -0.472  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.585  -0.353  -1.399  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.832  -0.698  -0.922  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.979  -1.026  -1.806  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.053  -0.751   0.333  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.212   1.400  -0.726  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.541   2.168   0.352  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.656   2.094  -0.796  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.712   1.720  -1.964  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.101  -0.292  -0.636  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.136  -0.619  -2.112  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.791  -0.501   0.024  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.898  -0.035   1.460  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.317   0.867   1.720  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.299   0.234   0.762  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.556  -1.142   1.275  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.564   1.039   0.558  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.292   1.071   1.863  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.503   0.214   1.905  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.198  -0.133   0.872  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.779   0.343  -0.471  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.792   1.405  -0.806  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.123   0.731  -1.031  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.126  -0.620  -0.441  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.706  -1.516  -1.016  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.432  -0.953   0.867  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.152  -2.420   0.891  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.395  -0.584   1.953  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.352   0.681  -0.642  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.339   1.777  -1.730  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.662  -0.491  -1.319  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.204  -0.344  -1.551  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.388   0.263  -0.477  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.118   1.652  -0.760  0.00  0.00           C+0
HETATM   41  H   UNK     0       4.178  -1.279   3.860  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.578  -2.123   4.218  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.065  -3.049   3.898  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.792  -2.198  -0.186  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.303  -1.080  -1.860  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.928  -2.125  -0.586  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.966  -0.160   0.541  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.811  -0.321  -1.525  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.725  -0.755  -2.853  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.303  -2.085  -1.733  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.953   1.551   1.048  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.800   2.877  -0.124  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.229   2.859   0.904  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.511   3.155  -1.048  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.221   1.619  -1.611  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.105   2.025   0.200  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.095   2.493  -1.960  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.433   0.785  -0.602  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.434  -1.675  -2.320  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.160  -0.519  -2.622  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.829   0.015  -2.681  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.632  -1.619  -0.018  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.833  -0.852   2.201  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.773   0.571   1.680  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.637   0.759   2.791  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.127   1.920   1.571  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.096  -1.344   2.291  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.237  -1.976   0.653  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.651  -1.336   1.495  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.220   2.107   0.407  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.650   2.100   2.138  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.633   0.761   2.695  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.841  -0.158   2.891  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.993  -0.520  -1.183  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.525   2.118  -1.571  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.950   2.029   0.131  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.201   0.617  -2.154  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.965   1.357  -0.655  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.848  -2.686   1.943  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.120  -2.951   0.735  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.366  -2.712   0.183  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.964  -1.500   2.257  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.169   0.145   1.614  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.905  -0.170   2.854  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.348   1.876  -2.205  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.989   1.432  -2.587  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.631   2.758  -1.334  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.147  -0.536  -2.347  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.006  -1.405  -0.840  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.074   0.285  -2.473  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.832  -1.401  -1.711  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.608   2.455  -0.728  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.945   1.967  -0.116  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.499   1.641  -1.823  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   16   44                                             
CONECT    6    5    7   45   46                                             
CONECT    7    6    8   12   47                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   48   49   50                                             
CONECT   11    9                                                            
CONECT   12    7   13   14   15                                             
CONECT   13   12   51   52   53                                             
CONECT   14   12   54   55   56                                             
CONECT   15   12   57                                                       
CONECT   16    5   17   18   58                                             
CONECT   17   16   59   60   61                                             
CONECT   18   16   19   39   62                                             
CONECT   19   18   20   63   64                                             
CONECT   20   19   21   65   66                                             
CONECT   21   20   22   23   39                                             
CONECT   22   21   67   68   69                                             
CONECT   23   21   24   35   70                                             
CONECT   24   23   25   71   72                                             
CONECT   25   24   26   73                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   35   74                                             
CONECT   28   27   29   75   76                                             
CONECT   29   28   30   77   78                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   26                                             
CONECT   33   32   79   80   81                                             
CONECT   34   32   82   83   84                                             
CONECT   35   27   36   37   23                                             
CONECT   36   35   85   86   87                                             
CONECT   37   35   38   88   89                                             
CONECT   38   37   39   90   91                                             
CONECT   39   38   40   18   21                                             
CONECT   40   39   92   93   94                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

RDKit          3D

94 97  0  0  0  0  0  0  0  0999 V2000
    3.4997   -2.1480    3.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -2.1998    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -3.2924    1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -1.0774    1.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -1.0838    0.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4910   -1.0839   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803   -0.0380   -0.4724 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5846   -0.3527   -1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315   -0.6981   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787   -1.0258   -1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0529   -0.7508    0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118    1.4002   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5410    2.1683    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    2.0943   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    1.7203   -1.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -0.2919   -0.6356 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1361   -0.6189   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -0.5014    0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8981   -0.0352    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.8668    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.2337    0.7619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5557   -1.1421    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639    1.0388    0.5584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2918    1.0706    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    0.2140    1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -0.1330    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    0.3425   -0.4709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7920    1.4048   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229    0.7309   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1263   -0.6197   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7056   -1.5163   -1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4316   -0.9525    0.8673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1525   -2.4197    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3954   -0.5835    1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    0.6811   -0.6423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3394    1.7769   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.4911   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.3438   -1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    0.2632   -0.4767 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1179    1.6515   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5780   -2.1226    4.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7915   -2.1977   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9658   -0.1597    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8108   -0.3212   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7250   -0.7548   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030   -2.0846   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    1.5513    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997    2.8767   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    2.8588    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106    3.1554   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    1.6193   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    2.0245    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    2.4929   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    0.7848   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -1.6748   -2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.5190   -2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    0.0145   -2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -1.6191   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -0.8522    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.5710    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1269    1.9202    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4985    1.6413   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
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  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
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 23 24  1  0
 24 25  1  0
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 32 33  1  6
 32 34  1  0
 27 35  1  0
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 35 37  1  0
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 35 23  1  0
 32 26  1  0
  1 41  1  0
  1 42  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R,5R,6S)-5-(Acetyloxy)-2-hydroxy-2-methyl-6-[(1R,2S,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl]heptan-3-yl acetic acid	Generator

Chemical Formula

C₃₄H₅₄O₆

Average Mass

558.8000 Da

Monoisotopic Mass

558.39204 Da

IUPAC Name

(3R,5R,6S)-5-(acetyloxy)-2-hydroxy-2-methyl-6-[(1R,2S,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]heptan-3-yl acetate

Traditional Name

(3R,5R,6S)-5-(acetyloxy)-2-hydroxy-2-methyl-6-[(1R,2S,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]heptan-3-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]([C@@H](C[C@@H](OC(C)=O)C(C)(C)O)OC(C)=O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CCC(=O)C4(C)C)[C@]3(C)CC[C@]12C

InChI Identifier

InChI=1S/C34H54O6/c1-20(26(39-21(2)35)19-29(31(6,7)38)40-22(3)36)23-15-16-34(10)27-13-11-24-25(12-14-28(37)30(24,4)5)32(27,8)17-18-33(23,34)9/h11,20,23,25-27,29,38H,12-19H2,1-10H3/t20-,23+,25+,26+,27+,29+,32-,33+,34-/m0/s1

InChI Key

FPMMXOUBTPOZNW-SPYCCOATSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Leucopaxillus gentianeus	NPAtlas	17190463

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Cucurbitacin skeleton
Triterpenoid
25-hydroxysteroid
Steroid ester
3-oxo-delta-5-steroid
3-oxosteroid
14-alpha-methylsteroid
Oxosteroid
Delta-5-steroid
Dicarboxylic acid or derivatives
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	5.86	ALOGPS
logP	5.67	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	14.3	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	156.19 m³·mol⁻¹	ChemAxon
Polarizability	64.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA012594

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17257447

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16099538

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Clericuzio M, Tabasso S, Bianco MA, Pratesi G, Beretta G, Tinelli S, Zunino F, Vidari G: Cucurbitane triterpenes from the fruiting bodies and cultivated mycelia of Leucopaxillus gentianeus. J Nat Prod. 2006 Dec;69(12):1796-9. doi: 10.1021/np060213n. [PubMed:17190463 ]

Showing NP-Card for 18-deoxyleucopaxillone A (NP0006720)

MOL for NP0006720 (18-deoxyleucopaxillone A)

3D MOL for NP0006720 (18-deoxyleucopaxillone A)

3D SDF for NP0006720 (18-deoxyleucopaxillone A)

3D-SDF for NP0006720 (18-deoxyleucopaxillone A)

PDB for NP0006720 (18-deoxyleucopaxillone A)

3D PDB for NP0006720 (18-deoxyleucopaxillone A)

SMILES for NP0006720 (18-deoxyleucopaxillone A)

INCHI for NP0006720 (18-deoxyleucopaxillone A)

Structure for NP0006720 (18-deoxyleucopaxillone A)

3D Structure for NP0006720 (18-deoxyleucopaxillone A)