NP-MRD: Showing NP-Card for Paecilospirone (NP0003496)

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Record Information

Version

1.0

Created at

2020-12-09 00:43:43 UTC

Updated at

2021-07-15 16:46:34 UTC

NP-MRD ID

NP0003496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Paecilospirone

Provided By

NPAtlas

Description

Paecilospirone is found in Unknown-fungus sp. It was first documented in 2000 (PMID: 11045449). Based on a literature review very few articles have been published on 1-[(1R,3'R,4'S)-3'-heptyl-4,4'-dihydroxy-3',4'-dihydro-3H-spiro[2-benzofuran-1,2'-[1]benzopyran]-5'-yl]nonan-1-one (PMID: 24345509) (PMID: 25554712) (PMID: 21780263).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

 81 84  0  0  0  0            999 V2000
    8.6026   -0.1353    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927   -1.2795    0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6171   -0.8221   -0.8607 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5061    0.1791   -0.7744 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2835   -0.3739   -0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7493   -1.5708   -0.7308 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5633   -2.1933   -0.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3242   -1.3457    0.0558 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3885   -0.2473    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -0.3948    1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    1.0035    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    2.1267    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    3.3797    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    3.5466    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    2.4553    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.1782    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -0.0072    0.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3737   -0.7109    1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    0.2504    0.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6945   -0.0388    1.3265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1514    0.1215    1.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9500   -0.7090    0.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7751   -2.1743    0.6145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1843   -2.7814    1.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6056   -2.7589    2.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2915   -1.4577    2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    1.5471   -0.5894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5529    1.9901   -0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    2.9399   -1.4094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1290    2.3367   -2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    2.5028   -3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812    3.3641   -4.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    1.7997   -4.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    0.9458   -4.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.7881   -3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    1.4746   -2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    2.5993   -0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2973   -0.5580    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7431    0.3884    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1054    0.6251    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685   -1.7732    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575   -1.9849    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -0.3265   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238   -1.6681   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    0.4743   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661    1.0409   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975   -0.6306    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    0.4444   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122   -2.3262   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -1.3762   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -3.0518   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -2.6941    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -2.0883    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -0.9845   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    2.0025    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    4.2477    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    4.5393    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -0.6643   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236   -1.6645    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683   -0.5458   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -1.1011    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.5719    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315   -0.2839    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    1.1542    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -0.4429    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -0.4820   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -2.5238    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351   -2.6543   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -2.4017    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835   -3.8784    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2394   -3.4416    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -3.2763    3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0742   -1.5685    3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9377   -1.2460    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834   -0.6200    2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    3.0268   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106    3.9130   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    3.8827   -3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    1.9253   -5.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    0.3895   -5.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    0.1035   -2.6079 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  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 37  1  0  0  0  0
 16 11  1  0  0  0  0
 36 27  1  0  0  0  0
 37 15  1  0  0  0  0
 36 30  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  0  0  0  0
 17 58  1  6  0  0  0
 18 59  1  0  0  0  0
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 20 61  1  0  0  0  0
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 21 63  1  0  0  0  0
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 23 67  1  0  0  0  0
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 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    8.6026   -0.1353    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927   -1.2795    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171   -0.8221   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    0.1791   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835   -0.3739   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -1.5708   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -2.1933   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -1.3457    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -0.2473    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -0.3948    1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    1.0035    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    2.1267    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    3.3797    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    3.5466    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    2.4553    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.1782    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9500   -0.7090    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5529    1.9901   -0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    2.9399   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    2.3367   -2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    2.5028   -3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812    3.3641   -4.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    1.7997   -4.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    0.9458   -4.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.7881   -3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    1.4746   -2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2973   -0.5580    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7431    0.3884    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1054    0.6251    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2411    4.5393    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5236   -1.6645    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5293    1.1542    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -0.4429    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7503   -2.5238    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351   -2.6543   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -2.4017    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835   -3.8784    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2394   -3.4416    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -3.2763    3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0742   -1.5685    3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9377   -1.2460    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834   -0.6200    2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    3.0268   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106    3.9130   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    3.8827   -3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    1.9253   -5.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    0.3895   -5.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    0.1035   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 19 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 27 37  1  0
 16 11  1  0
 36 27  1  0
 37 15  1  0
 36 30  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 17 58  1  6
 18 59  1  0
 19 60  1  6
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 29 76  1  0
 29 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
M  END


  Mrv1652307012117093D          

 81 84  0  0  0  0            999 V2000
    8.6026   -0.1353    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927   -1.2795    0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6171   -0.8221   -0.8607 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5061    0.1791   -0.7744 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2835   -0.3739   -0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7493   -1.5708   -0.7308 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5633   -2.1933   -0.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3242   -1.3457    0.0558 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3885   -0.2473    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -0.3948    1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    1.0035    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    2.1267    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    3.3797    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    3.5466    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    2.4553    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.1782    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -0.0072    0.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3737   -0.7109    1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    0.2504    0.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6945   -0.0388    1.3265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1514    0.1215    1.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9500   -0.7090    0.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7751   -2.1743    0.6145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1843   -2.7814    1.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6056   -2.7589    2.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2915   -1.4577    2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    1.5471   -0.5894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5529    1.9901   -0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    2.9399   -1.4094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1290    2.3367   -2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    2.5028   -3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812    3.3641   -4.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    1.7997   -4.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    0.9458   -4.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.7881   -3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    1.4746   -2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    2.5993   -0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2973   -0.5580    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7431    0.3884    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1054    0.6251    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685   -1.7732    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575   -1.9849    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -0.3265   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238   -1.6681   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    0.4743   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661    1.0409   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975   -0.6306    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    0.4444   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122   -2.3262   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -1.3762   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -3.0518   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -2.6941    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -2.0883    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -0.9845   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    2.0025    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    4.2477    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    4.5393    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -0.6643   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236   -1.6645    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683   -0.5458   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -1.1011    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.5719    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315   -0.2839    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    1.1542    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -0.4429    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -0.4820   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -2.5238    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351   -2.6543   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -2.4017    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835   -3.8784    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2394   -3.4416    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -3.2763    3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0742   -1.5685    3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9377   -1.2460    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834   -0.6200    2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    3.0268   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106    3.9130   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    3.8827   -3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    1.9253   -5.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    0.3895   -5.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    0.1035   -2.6079 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  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 37  1  0  0  0  0
 16 11  1  0  0  0  0
 36 27  1  0  0  0  0
 37 15  1  0  0  0  0
 36 30  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  0  0  0  0
 17 58  1  6  0  0  0
 18 59  1  0  0  0  0
 19 60  1  6  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C([H])=C1[H])[C@]1(OC2([H])[H])OC2=C(C(=C([H])C([H])=C2[H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O5/c1-3-5-7-9-11-13-19-27(33)23-16-14-21-29-30(23)31(35)26(17-12-10-8-6-4-2)32(37-29)25-18-15-20-28(34)24(25)22-36-32/h14-16,18,20-21,26,31,34-35H,3-13,17,19,22H2,1-2H3/t26-,31+,32+/m1/s1

> <INCHI_KEY>
CCRSXYWJZQINJL-GWTOPCPNSA-N

> <FORMULA>
C32H44O5

> <MOLECULAR_WEIGHT>
508.699

> <EXACT_MASS>
508.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.563878877004505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,3'R,4'S)-3'-heptyl-4,4'-dihydroxy-3',4'-dihydro-3H-spiro[2-benzofuran-1,2'-[1]benzopyran]-5'-yl]nonan-1-one

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
8.859273873666668

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.58606531018133

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.832453483901537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.417139641848551

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
147.3918

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,3'R,4'S)-3'-heptyl-4,4'-dihydroxy-3',4'-dihydro-3H-spiro[2-benzofuran-1,2'-[1]benzopyran]-5'-yl]nonan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    8.6026   -0.1353    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927   -1.2795    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171   -0.8221   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    0.1791   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835   -0.3739   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -1.5708   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -2.1933   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -1.3457    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -0.2473    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -0.3948    1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    1.0035    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    2.1267    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    3.3797    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    3.5466    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    2.4553    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.1782    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -0.0072    0.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3737   -0.7109    1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    0.2504    0.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6945   -0.0388    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514    0.1215    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -0.7090    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751   -2.1743    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843   -2.7814    1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056   -2.7589    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2915   -1.4577    2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    1.5471   -0.5894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5529    1.9901   -0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    2.9399   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    2.3367   -2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    2.5028   -3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812    3.3641   -4.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    1.7997   -4.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    0.9458   -4.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.7881   -3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    1.4746   -2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    2.5993   -0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2973   -0.5580    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7431    0.3884    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1054    0.6251    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685   -1.7732    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575   -1.9849    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -0.3265   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238   -1.6681   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    0.4743   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661    1.0409   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975   -0.6306    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    0.4444   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122   -2.3262   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -1.3762   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -3.0518   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -2.6941    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -2.0883    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -0.9845   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    2.0025    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    4.2477    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    4.5393    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -0.6643   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236   -1.6645    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683   -0.5458   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -1.1011    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.5719    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315   -0.2839    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    1.1542    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -0.4429    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -0.4820   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -2.5238    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351   -2.6543   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -2.4017    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835   -3.8784    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2394   -3.4416    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -3.2763    3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0742   -1.5685    3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9377   -1.2460    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834   -0.6200    2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    3.0268   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106    3.9130   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    3.8827   -3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    1.9253   -5.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    0.3895   -5.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    0.1035   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 19 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 27 37  1  0
 16 11  1  0
 36 27  1  0
 37 15  1  0
 36 30  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 17 58  1  6
 18 59  1  0
 19 60  1  6
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 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 29 76  1  0
 29 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  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       8.603  -0.135   1.325  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.093  -1.280   0.502  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.617  -0.822  -0.861  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.506   0.179  -0.774  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.284  -0.374  -0.034  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.749  -1.571  -0.731  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.563  -2.193  -0.100  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.324  -1.346   0.056  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.389  -0.247   0.988  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.178  -0.395   1.998  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.653   1.004   0.874  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.485   2.127   1.134  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.960   3.380   0.979  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.658   3.547   0.579  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.152   2.455   0.327  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.357   1.178   0.480  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.490  -0.007   0.312  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.374  -0.711   1.546  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.963   0.250   0.080  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.695  -0.039   1.327  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.151   0.122   1.395  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.950  -0.709   0.435  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.775  -2.174   0.615  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.184  -2.781   1.896  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.606  -2.759   2.288  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.292  -1.458   2.465  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.240   1.547  -0.589  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.553   1.990  -0.431  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.785   2.940  -1.409  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.129   2.337  -2.596  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.324   2.503  -3.947  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.281   3.364  -4.469  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.553   1.800  -4.869  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.604   0.946  -4.360  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.418   0.788  -3.004  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.171   1.475  -2.078  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.451   2.599  -0.074  0.00  0.00           O+0
HETATM   38  H   UNK     0       9.297  -0.558   2.082  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.743   0.388   1.822  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.105   0.625   0.694  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.269  -1.773   1.043  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.957  -1.985   0.371  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.476  -0.327  -1.412  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.324  -1.668  -1.492  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.207   0.474  -1.781  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.866   1.041  -0.157  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.598  -0.631   0.992  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.499   0.444  -0.070  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.612  -2.326  -0.771  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.588  -1.376  -1.829  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.252  -3.052  -0.761  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.809  -2.694   0.876  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.542  -2.088   0.383  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.097  -0.985  -0.991  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.509   2.002   1.450  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.607   4.248   1.181  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.241   4.539   0.454  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.062  -0.664  -0.451  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.524  -1.665   1.454  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.268  -0.546  -0.667  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.442  -1.101   1.621  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.247   0.572   2.160  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.431  -0.284   2.426  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.529   1.154   1.441  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.010  -0.443   0.543  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.714  -0.482  -0.631  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.750  -2.524   0.300  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.435  -2.654  -0.182  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.597  -2.402   2.774  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.883  -3.878   1.844  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.239  -3.442   1.654  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.654  -3.276   3.305  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.074  -1.569   3.299  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.938  -1.246   1.573  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.683  -0.620   2.803  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.884   3.027  -1.535  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.311   3.913  -1.171  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.850   3.883  -3.789  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.701   1.925  -5.939  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.994   0.390  -5.050  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.657   0.104  -2.608  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41   42                                             
CONECT    3    2    4   43   44                                             
CONECT    4    3    5   45   46                                             
CONECT    5    4    6   47   48                                             
CONECT    6    5    7   49   50                                             
CONECT    7    6    8   51   52                                             
CONECT    8    7    9   53   54                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   55                                                  
CONECT   13   12   14   56                                                  
CONECT   14   13   15   57                                                  
CONECT   15   14   16   37                                                  
CONECT   16   15   17   11                                                  
CONECT   17   16   18   19   58                                             
CONECT   18   17   59                                                       
CONECT   19   17   20   27   60                                             
CONECT   20   19   21   61   62                                             
CONECT   21   20   22   63   64                                             
CONECT   22   21   23   65   66                                             
CONECT   23   22   24   67   68                                             
CONECT   24   23   25   69   70                                             
CONECT   25   24   26   71   72                                             
CONECT   26   25   73   74   75                                             
CONECT   27   19   28   37   36                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   76   77                                             
CONECT   30   29   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   78                                                       
CONECT   33   31   34   79                                                  
CONECT   34   33   35   80                                                  
CONECT   35   34   36   81                                                  
CONECT   36   35   27   30                                                  
CONECT   37   27   15                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

RDKit          3D

81 84  0  0  0  0  0  0  0  0999 V2000
    8.6026   -0.1353    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927   -1.2795    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171   -0.8221   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    0.1791   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835   -0.3739   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -1.5708   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -2.1933   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -1.3457    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -0.2473    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -0.3948    1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    1.0035    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    2.1267    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    3.3797    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    3.5466    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3569    1.1782    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2400    1.5471   -0.5894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5529    1.9901   -0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    2.9399   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    2.3367   -2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    2.5028   -3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812    3.3641   -4.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    1.7997   -4.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    0.9458   -4.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.7881   -3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    1.4746   -2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5236   -1.6645    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2465    0.5719    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315   -0.2839    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    1.1542    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄O₅

Average Mass

508.6990 Da

Monoisotopic Mass

508.31887 Da

IUPAC Name

1-[(1R,3'R,4'S)-3'-heptyl-4,4'-dihydroxy-3',4'-dihydro-3H-spiro[2-benzofuran-1,2'-[1]benzopyran]-5'-yl]nonan-1-one

Traditional Name

1-[(1R,3'R,4'S)-3'-heptyl-4,4'-dihydroxy-3',4'-dihydro-3H-spiro[2-benzofuran-1,2'-[1]benzopyran]-5'-yl]nonan-1-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(=O)C1=C2[C@@H](O)[C@@H](CCCCCCC)[C@@]3(OCC4=C3C=CC=C4O)OC2=CC=C1

InChI Identifier

InChI=1S/C32H44O5/c1-3-5-7-9-11-13-19-27(33)23-16-14-21-29-30(23)31(35)26(17-12-10-8-6-4-2)32(37-29)25-18-15-20-28(34)24(25)22-36-32/h14-16,18,20-21,26,31,34-35H,3-13,17,19,22H2,1-2H3/t26-,31+,32+/m1/s1

InChI Key

CCRSXYWJZQINJL-GWTOPCPNSA-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
Unknown-fungus sp.	NPAtlas	11045449

Species Where Detected

Species Name	Source	Reference
Paecilomyces sp.	KNApSAcK Database	22123792

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	7.4	ALOGPS
logP	8.86	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	8.83	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	147.39 m³·mol⁻¹	ChemAxon
Polarizability	59.56 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

NPA018125

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8159350

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9983760

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Namikoshi M, Kobayashi H, Yoshimoto T, Meguro S, Akano K: Isolation and characterization of bioactive metabolites from marine-derived filamentous fungi collected from tropical and sub-tropical coral reefs. Chem Pharm Bull (Tokyo). 2000 Oct;48(10):1452-7. doi: 10.1248/cpb.48.1452. [PubMed:11045449 ]
Peng W, You F, Li XL, Jia M, Zheng CJ, Han T, Qin LP: A new diphenyl ether from the endophytic fungus Verticillium sp. isolated from Rehmannia glutinosa. Chin J Nat Med. 2013 Nov;11(6):673-5. doi: 10.1016/S1875-5364(13)60078-3. [PubMed:24345509 ]
Green JC, Burnett GL 4th, Pettus TR: New strategies for natural products containing chroman spiroketals. Pure Appl Chem. 2012;84(7):1621-1631. doi: 10.1351/PAC-CON-11-10-34. [PubMed:25554712 ]
Yuen TY, Yang SH, Brimble MA: Total synthesis of paecilospirone. Angew Chem Int Ed Engl. 2011 Aug 29;50(36):8350-3. doi: 10.1002/anie.201103117. Epub 2011 Jul 20. [PubMed:21780263 ]

Showing NP-Card for Paecilospirone (NP0003496)

MOL for NP0003496 (Paecilospirone)

3D MOL for NP0003496 (Paecilospirone)

3D SDF for NP0003496 (Paecilospirone)

3D-SDF for NP0003496 (Paecilospirone)

PDB for NP0003496 (Paecilospirone)

3D PDB for NP0003496 (Paecilospirone)

SMILES for NP0003496 (Paecilospirone)

INCHI for NP0003496 (Paecilospirone)

Structure for NP0003496 (Paecilospirone)

3D Structure for NP0003496 (Paecilospirone)