NP-MRD: Showing NP-Card for Pyripyropene P (NP0023128)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 08:14:42 UTC

Updated at

2021-07-15 17:40:54 UTC

NP-MRD ID

NP0023128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyripyropene P

Provided By

NPAtlas

Description

Pyripyropene P is found in Aspergillus, Aspergillus fumigatus and Aspergillus fumigatus FO-1289-2501. Based on a literature review very few articles have been published on Pyripyropene P.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105393D          

 75 79  0  0  0  0            999 V2000
    6.6939   -3.9001    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -2.4815    0.3194 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0743   -2.0803    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061   -1.8783    1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -1.9492   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.5787   -0.6726 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6467   -0.1148   -0.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4349    0.4275   -1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.6092    0.5140 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4266    1.9986    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    2.6040   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    4.0208   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    1.9384    0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    0.5752    1.7859 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9982    0.2791    1.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4691    0.8447    0.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5999    2.3327    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.4128    0.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8455    0.7686    1.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2086    0.2002    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -0.2185   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374   -0.7272   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428   -0.8221    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0800   -1.3504    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5308   -1.7995   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8282   -2.3098   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6520   -2.3550    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2117   -1.9145    1.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9703   -1.4249    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206   -0.3902    1.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.0985    2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    0.4866    3.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -0.1512   -1.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    0.7796   -1.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2961    2.1416   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.7974   -2.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7745    0.6263   -2.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1683    0.1250   -0.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8656   -4.1058    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748   -4.0773    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325   -4.5794   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -1.8019    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8602   -2.3215   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -2.0627    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -2.0165   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    1.5056   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    0.2222   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -0.1588   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.3206    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    4.7340    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    4.2227   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    4.1966   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    1.6004    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.1208    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.7019    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -0.8220    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    2.7314    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    2.7959   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963    2.6869    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -0.7201    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    0.1855    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    1.8061    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -1.0529   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019   -1.7748   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1838   -2.6677   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6539   -2.7563    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010   -1.0665    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    2.3603   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    2.9409   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    2.1060   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.0254   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    1.7153   -2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    1.6167   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -0.0274   -2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.9118   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  7  1  0  0  0  0
 38 16  1  0  0  0  0
 34 18  1  0  0  0  0
 31 20  1  0  0  0  0
 29 24  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  1  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  6  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 22 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 29 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  6  0  0  0
M  END

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    6.6939   -3.9001    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -2.4815    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -2.0803    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061   -1.8783    1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -1.9492   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.5787   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -0.1148   -0.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4349    0.4275   -1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.6092    0.5140 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4266    1.9986    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    2.6040   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    4.0208   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    1.9384    0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    0.5752    1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    0.2791    1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    0.8447    0.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5999    2.3327    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.4128    0.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8455    0.7686    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    0.2002    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -0.2185   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374   -0.7272   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428   -0.8221    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0800   -1.3504    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5308   -1.7995   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8282   -2.3098   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6520   -2.3550    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2117   -1.9145    1.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9703   -1.4249    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206   -0.3902    1.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.0985    2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    0.4866    3.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -0.1512   -1.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    0.7796   -1.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2961    2.1416   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.7974   -2.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    0.6263   -2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    0.1250   -0.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8656   -4.1058    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748   -4.0773    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325   -4.5794   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -1.8019    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8602   -2.3215   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -2.0627    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -2.0165   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    1.5056   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    0.2222   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -0.1588   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.3206    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    4.7340    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    4.2227   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    4.1966   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    1.6004    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.1208    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.7019    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -0.8220    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    2.7314    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    2.7959   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963    2.6869    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -0.7201    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    0.1855    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    1.8061    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -1.0529   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019   -1.7748   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1838   -2.6677   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6539   -2.7563    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010   -1.0665    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    2.3603   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    2.9409   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    2.1060   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.0254   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    1.7153   -2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    1.6167   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -0.0274   -2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.9118   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 21 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38  7  1  0
 38 16  1  0
 34 18  1  0
 31 20  1  0
 29 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  1
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  6
 19 61  1  0
 19 62  1  0
 22 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 29 67  1  0
 35 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  6
M  END


  Mrv1652306242105393D          

 75 79  0  0  0  0            999 V2000
    6.6939   -3.9001    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -2.4815    0.3194 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0743   -2.0803    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061   -1.8783    1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -1.9492   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.5787   -0.6726 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6467   -0.1148   -0.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4349    0.4275   -1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.6092    0.5140 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4266    1.9986    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    2.6040   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    4.0208   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    1.9384    0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    0.5752    1.7859 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9982    0.2791    1.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4691    0.8447    0.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5999    2.3327    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.4128    0.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8455    0.7686    1.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2086    0.2002    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -0.2185   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374   -0.7272   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428   -0.8221    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0800   -1.3504    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5308   -1.7995   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8282   -2.3098   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6520   -2.3550    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2117   -1.9145    1.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9703   -1.4249    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206   -0.3902    1.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.0985    2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    0.4866    3.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -0.1512   -1.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    0.7796   -1.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2961    2.1416   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.7974   -2.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7745    0.6263   -2.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1683    0.1250   -0.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8656   -4.1058    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748   -4.0773    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325   -4.5794   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -1.8019    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8602   -2.3215   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -2.0627    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -2.0165   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    1.5056   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    0.2222   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -0.1588   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.3206    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    4.7340    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    4.2227   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    4.1966   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    1.6004    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.1208    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.7019    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -0.8220    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    2.7314    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    2.7959   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963    2.6869    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -0.7201    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    0.1855    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    1.8061    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -1.0529   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019   -1.7748   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1838   -2.6677   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6539   -2.7563    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010   -1.0665    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    2.3603   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    2.9409   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    2.1060   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.0254   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    1.7153   -2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    1.6167   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -0.0274   -2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.9118   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  7  1  0  0  0  0
 38 16  1  0  0  0  0
 34 18  1  0  0  0  0
 31 20  1  0  0  0  0
 29 24  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  1  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  6  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 22 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 29 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0023128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=N1)C1=C([H])C2=C(C(=O)O1)C([H])([H])[C@@]1([H])[C@@](O2)(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO7/c1-6-26(33)35-17-29(4)23-9-12-30(5)24(28(23,3)11-10-25(29)36-18(2)32)14-20-22(38-30)15-21(37-27(20)34)19-8-7-13-31-16-19/h7-8,13,15-16,23-25H,6,9-12,14,17H2,1-5H3/t23-,24-,25+,28+,29+,30-/m1/s1

> <INCHI_KEY>
DIVFNTZAITYKAW-ODNJFEEVSA-N

> <FORMULA>
C30H37NO7

> <MOLECULAR_WEIGHT>
523.626

> <EXACT_MASS>
523.257002535

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.73969870498104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5aR,7aR,8R,9S,11aS,11bR)-9-(acetyloxy)-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl propanoate

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
3.429911789666665

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.20646498086709

> <JCHEM_POLAR_SURFACE_AREA>
101.02000000000002

> <JCHEM_REFRACTIVITY>
140.55899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5aR,7aR,8R,9S,11aS,11bR)-9-(acetyloxy)-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    6.6939   -3.9001    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -2.4815    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -2.0803    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061   -1.8783    1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -1.9492   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.5787   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -0.1148   -0.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4349    0.4275   -1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.6092    0.5140 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4266    1.9986    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    2.6040   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    4.0208   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    1.9384    0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    0.5752    1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    0.2791    1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    0.8447    0.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5999    2.3327    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.4128    0.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8455    0.7686    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    0.2002    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -0.2185   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374   -0.7272   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428   -0.8221    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0800   -1.3504    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5308   -1.7995   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8282   -2.3098   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6520   -2.3550    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2117   -1.9145    1.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9703   -1.4249    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206   -0.3902    1.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.0985    2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    0.4866    3.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -0.1512   -1.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    0.7796   -1.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2961    2.1416   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.7974   -2.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    0.6263   -2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    0.1250   -0.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8656   -4.1058    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748   -4.0773    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325   -4.5794   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -1.8019    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8602   -2.3215   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -2.0627    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -2.0165   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    1.5056   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    0.2222   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -0.1588   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.3206    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    4.7340    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    4.2227   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    4.1966   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    1.6004    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.1208    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.7019    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -0.8220    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    2.7314    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    2.7959   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963    2.6869    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -0.7201    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    0.1855    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    1.8061    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -1.0529   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019   -1.7748   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1838   -2.6677   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6539   -2.7563    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010   -1.0665    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    2.3603   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    2.9409   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    2.1060   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.0254   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    1.7153   -2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    1.6167   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -0.0274   -2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.9118   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 21 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38  7  1  0
 38 16  1  0
 34 18  1  0
 31 20  1  0
 29 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  1
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  6
 19 61  1  0
 19 62  1  0
 22 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 29 67  1  0
 35 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  6
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.694  -3.900   0.812  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.521  -2.482   0.319  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.074  -2.080   0.486  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.706  -1.878   1.647  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.236  -1.949  -0.557  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.929  -1.579  -0.673  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.647  -0.115  -0.620  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.435   0.428  -1.853  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.240   0.609   0.514  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.427   1.999   0.084  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.642   2.604  -0.003  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.706   4.021  -0.453  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.666   1.938   0.302  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.465   0.575   1.786  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.998   0.279   1.598  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.469   0.845   0.305  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.600   2.333   0.328  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.986   0.413   0.134  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.845   0.769   1.295  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.209   0.200   0.994  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.543  -0.219  -0.273  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.837  -0.727  -0.420  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.743  -0.822   0.594  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.080  -1.350   0.431  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.531  -1.800  -0.777  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.828  -2.310  -0.930  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.652  -2.355   0.159  0.00  0.00           C+0
HETATM   28  N   UNK     0      -9.212  -1.915   1.346  0.00  0.00           N+0
HETATM   29  C   UNK     0      -7.970  -1.425   1.498  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.321  -0.390   1.781  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.133   0.099   2.011  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.832   0.487   3.200  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.673  -0.151  -1.352  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.574   0.780  -1.181  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.296   2.142  -1.144  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.682   0.797  -2.358  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.775   0.626  -2.167  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.168   0.125  -0.806  0.00  0.00           C+0
HETATM   39  H   UNK     0       5.866  -4.106   1.519  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.675  -4.077   1.290  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.532  -4.579  -0.052  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.098  -1.802   0.980  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.860  -2.321  -0.706  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.311  -2.063   0.164  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.527  -2.017  -1.644  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.319   1.506  -1.938  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.495   0.222  -1.590  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.203  -0.159  -2.741  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.272   0.321   0.698  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.571   4.734   0.379  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.657   4.223  -1.015  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.879   4.197  -1.172  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.537   1.600   2.249  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.852  -0.121   2.548  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.471   0.702   2.482  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.873  -0.822   1.624  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.455   2.731   0.482  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.930   2.796  -0.597  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.096   2.687   1.258  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.921  -0.720   0.150  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.478   0.186   2.187  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.878   1.806   1.596  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.097  -1.053  -1.407  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.902  -1.775  -1.647  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.184  -2.668  -1.897  0.00  0.00           H+0
HETATM   66  H   UNK     0     -10.654  -2.756   0.010  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.601  -1.067   2.449  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.727   2.360  -0.172  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.652   2.941  -1.576  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.175   2.106  -1.859  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.048  -0.025  -3.050  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.858   1.715  -2.997  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.275   1.617  -2.325  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.179  -0.027  -2.965  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.701  -0.912  -0.766  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42   43                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   44   45                                             
CONECT    7    6    8    9   38                                             
CONECT    8    7   46   47   48                                             
CONECT    9    7   10   14   49                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   50   51   52                                             
CONECT   13   11                                                            
CONECT   14    9   15   53   54                                             
CONECT   15   14   16   55   56                                             
CONECT   16   15   17   18   38                                             
CONECT   17   16   57   58   59                                             
CONECT   18   16   19   34   60                                             
CONECT   19   18   20   61   62                                             
CONECT   20   19   21   31                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21   23   63                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   64                                                  
CONECT   26   25   27   65                                                  
CONECT   27   26   28   66                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24   67                                                  
CONECT   30   23   31                                                       
CONECT   31   30   32   20                                                  
CONECT   32   31                                                            
CONECT   33   21   34                                                       
CONECT   34   33   35   36   18                                             
CONECT   35   34   68   69   70                                             
CONECT   36   34   37   71   72                                             
CONECT   37   36   38   73   74                                             
CONECT   38   37    7   16   75                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   22                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
    6.6939   -3.9001    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -2.4815    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -2.0803    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061   -1.8783    1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -1.9492   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.5787   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -0.1148   -0.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4349    0.4275   -1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.6092    0.5140 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4266    1.9986    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    2.6040   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    4.0208   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    1.9384    0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    0.5752    1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    0.2791    1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    0.8447    0.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5999    2.3327    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.4128    0.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8455    0.7686    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    0.2002    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -0.2185   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374   -0.7272   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428   -0.8221    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0800   -1.3504    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5308   -1.7995   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8282   -2.3098   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6520   -2.3550    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2117   -1.9145    1.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9703   -1.4249    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206   -0.3902    1.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.0985    2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    0.4866    3.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -0.1512   -1.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    0.7796   -1.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2961    2.1416   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.7974   -2.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    0.6263   -2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    0.1250   -0.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8656   -4.1058    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748   -4.0773    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325   -4.5794   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -1.8019    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8602   -2.3215   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -2.0627    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -2.0165   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    1.5056   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    0.2222   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -0.1588   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.3206    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    4.7340    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    4.2227   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    4.1966   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    1.6004    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.1208    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.7019    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -0.8220    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    2.7314    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    2.7959   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963    2.6869    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -0.7201    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    0.1855    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    1.8061    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -1.0529   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019   -1.7748   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1838   -2.6677   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6539   -2.7563    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010   -1.0665    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    2.3603   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    2.9409   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    2.1060   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.0254   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    1.7153   -2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    1.6167   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -0.0274   -2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.9118   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 21 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38  7  1  0
 38 16  1  0
 34 18  1  0
 31 20  1  0
 29 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  1
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  6
 19 61  1  0
 19 62  1  0
 22 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 29 67  1  0
 35 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(5AR,7ar,8R,9S,11as,11BR)-9-(acetyloxy)-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl propanoic acid	Generator

Chemical Formula

C₃₀H₃₇NO₇

Average Mass

523.6260 Da

Monoisotopic Mass

523.25700 Da

IUPAC Name

[(5aR,7aR,8R,9S,11aS,11bR)-9-(acetyloxy)-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl propanoate

Traditional Name

[(5aR,7aR,8R,9S,11aS,11bR)-9-(acetyloxy)-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@@]1(C)OC3=C(C[C@H]21)C(=O)OC(=C3)C1=CN=CC=C1)OC(C)=O

InChI Identifier

InChI=1S/C30H37NO7/c1-6-26(33)35-17-29(4)23-9-12-30(5)24(28(23,3)11-10-25(29)36-18(2)32)14-20-22(38-30)15-21(37-27(20)34)19-8-7-13-31-16-19/h7-8,13,15-16,23-25H,6,9-12,14,17H2,1-5H3/t23-,24-,25+,28+,29+,30-/m1/s1

InChI Key

DIVFNTZAITYKAW-ODNJFEEVSA-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
Aspergillus	NPAtlas	8626247
Aspergillus fumigatus	LOTUS Database	35616633
Aspergillus fumigatus FO-1289-2501	Fungi	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	4.96	ALOGPS
logP	3.43	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	4.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	101.02 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.56 m³·mol⁻¹	ChemAxon
Polarizability	57.74 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018657

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016206

Chemspider ID

8967470

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10792158

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pyripyropene P (NP0023128)

MOL for NP0023128 (Pyripyropene P)

3D MOL for NP0023128 (Pyripyropene P)

3D SDF for NP0023128 (Pyripyropene P)

3D-SDF for NP0023128 (Pyripyropene P)

PDB for NP0023128 (Pyripyropene P)

3D PDB for NP0023128 (Pyripyropene P)

SMILES for NP0023128 (Pyripyropene P)

INCHI for NP0023128 (Pyripyropene P)

Structure for NP0023128 (Pyripyropene P)

3D Structure for NP0023128 (Pyripyropene P)