NP-MRD: Showing NP-Card for Divirensol E (NP0019038)

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Record Information

Version

2.0

Created at

2021-01-06 04:35:51 UTC

Updated at

2024-09-03 04:14:43 UTC

NP-MRD ID

NP0019038

Natural Product DOI

https://doi.org/10.57994/0015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Divirensol E

Provided By

NPAtlas

Description

Divirensol E is found in Trichoderma and Trichoderma virens. Based on a literature review very few articles have been published on (5aS,6R,9S,9aS)-9-{[(4aS,5R,8S,8aR)-8-(hydroxymethyl)-5-(propan-2-yl)-4a,5,6,7,8,8a-hexahydro-2H-chromene-3-carbonyloxy]methyl}-9-hydroxy-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107433D          

 80 83  0  0  0  0            999 V2000
   -4.1818    1.3557   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -0.1120   -1.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5526   -0.5744   -3.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293   -0.9386   -0.7200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9580   -2.3592   -0.9624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5049   -2.5664   -0.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3692   -2.4277    0.8830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8199   -3.7142    1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -2.3828    1.3102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0855   -1.4334    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -0.1426    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    0.5193    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    0.5546    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -0.0933   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.5121   -0.8139 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6897   -0.2587   -0.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7321   -1.5584   -1.2030 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7511   -1.3938   -2.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -2.3336   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    0.5830   -0.8506 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9310    1.7657    0.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5675    2.1526    0.6309 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5857    3.6121    1.0809 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9123    4.3801   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    1.9577   -0.4682 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3554    2.5671   -0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    2.0040    0.7434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3646   -1.4855    1.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1295   -1.1471    2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -2.1493    3.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    0.0597    3.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505    1.3447    3.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7051    1.1827    2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342    1.8979    2.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    2.6078    3.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0576    1.8063    1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726    0.4587    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -0.3850    0.5591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2575    1.5348   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    1.8245   -2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193    1.8539   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -0.2082   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3064   -1.3457   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1358    0.2597   -3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -0.9087   -3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338   -0.8932   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -2.6795   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -3.0990   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -1.8646   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -3.6317   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -4.3693    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -2.4290    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -3.4460    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -1.1689   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.4343   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   -0.5267    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226   -2.1906   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -2.4032   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -1.1686   -3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360   -0.7156   -3.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408   -2.2829   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -1.9337    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080   -3.3957   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -0.0028   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    0.9426   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    1.4673    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138    2.6213   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    1.4765    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007    3.7248    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    3.9257    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    4.4791   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    2.4972   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    2.5640    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    2.2109    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713   -2.0863    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    1.8709    4.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    1.9424    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3315    2.5400    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    0.4741    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    0.2400    0.3257 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 16 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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38  4  1  0  0  0  0
 27 13  1  0  0  0  0
 38 28  1  0  0  0  0
 25 15  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  6  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  1  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
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  6  0  0  0
 16 56  1  1  0  0  0
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 18 58  1  0  0  0  0
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 18 60  1  0  0  0  0
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 19 62  1  0  0  0  0
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 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  0  0  0  0
 38 80  1  6  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -4.1818    1.3557   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -0.1120   -1.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5526   -0.5744   -3.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293   -0.9386   -0.7200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9580   -2.3592   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -2.5664   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -2.4277    0.8830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8199   -3.7142    1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -2.3828    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -1.4334    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -0.1426    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    0.5193    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    0.5546    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -0.0933   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.5121   -0.8139 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6897   -0.2587   -0.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7321   -1.5584   -1.2030 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7511   -1.3938   -2.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -2.3336   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    0.5830   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    1.7657    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    2.1526    0.6309 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5857    3.6121    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123    4.3801   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    1.9577   -0.4682 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3554    2.5671   -0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1295   -1.1471    2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -2.1493    3.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    0.0597    3.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505    1.3447    3.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051    1.1827    2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342    1.8979    2.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    2.6078    3.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0576    1.8063    1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7218   -0.3850    0.5591 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8364   -0.9087   -3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0190   -2.4032   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -1.1686   -3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360   -0.7156   -3.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408   -2.2829   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -1.9337    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080   -3.3957   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -0.0028   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    0.9426   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    1.4673    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138    2.6213   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    1.4765    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007    3.7248    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    3.9257    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    4.4791   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    2.4972   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    2.5640    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    2.2109    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713   -2.0863    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    1.8709    4.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    1.9424    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3315    2.5400    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    0.4741    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    0.2400    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  2  0
 37 38  1  0
 38  4  1  0
 27 13  1  0
 38 28  1  0
 25 15  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  6
  3 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  1
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 14 54  1  0
 15 55  1  6
 16 56  1  1
 17 57  1  6
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  1
 23 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  6
 27 73  1  0
 27 74  1  0
 28 75  1  1
 32 76  1  0
 32 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  6
M  END


  Mrv1652307042107433D          

 80 83  0  0  0  0            999 V2000
   -4.1818    1.3557   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -0.1120   -1.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5526   -0.5744   -3.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293   -0.9386   -0.7200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9580   -2.3592   -0.9624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5049   -2.5664   -0.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3692   -2.4277    0.8830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8199   -3.7142    1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -2.3828    1.3102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0855   -1.4334    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -0.1426    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    0.5193    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    0.5546    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -0.0933   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.5121   -0.8139 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6897   -0.2587   -0.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7321   -1.5584   -1.2030 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7511   -1.3938   -2.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -2.3336   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    0.5830   -0.8506 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9310    1.7657    0.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5675    2.1526    0.6309 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5857    3.6121    1.0809 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9123    4.3801   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    1.9577   -0.4682 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3554    2.5671   -0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    2.0040    0.7434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3646   -1.4855    1.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1295   -1.1471    2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -2.1493    3.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    0.0597    3.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505    1.3447    3.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7051    1.1827    2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342    1.8979    2.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    2.6078    3.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0576    1.8063    1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726    0.4587    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -0.3850    0.5591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2575    1.5348   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    1.8245   -2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193    1.8539   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -0.2082   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3064   -1.3457   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1358    0.2597   -3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -0.9087   -3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338   -0.8932   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -2.6795   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -3.0990   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -1.8646   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -3.6317   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -4.3693    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -2.4290    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -3.4460    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -1.1689   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.4343   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   -0.5267    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226   -2.1906   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -2.4032   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -1.1686   -3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360   -0.7156   -3.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408   -2.2829   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -1.9337    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080   -3.3957   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -0.0028   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    0.9426   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    1.4673    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138    2.6213   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    1.4765    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007    3.7248    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    3.9257    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    4.4791   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    2.4972   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    2.5640    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    2.2109    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713   -2.0863    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    1.8709    4.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    1.9424    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3315    2.5400    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    0.4741    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    0.2400    0.3257 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 16 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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38  4  1  0  0  0  0
 27 13  1  0  0  0  0
 38 28  1  0  0  0  0
 25 15  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  6  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  1  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
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  6  0  0  0
 16 56  1  1  0  0  0
 17 57  1  6  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 68  1  1  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  6  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  1  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  0  0  0  0
 38 80  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0019038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[C@@]2([H])[C@]([H])(C(=O)OC1([H])[H])[C@](O[H])(C([H])([H])OC(=O)C1=C([H])[C@@]3([H])[C@@]([H])(OC1([H])[H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O9/c1-15(2)20-6-5-17(11-30)25-23(20)10-19(13-36-25)27(33)38-14-29(35)8-7-21(16(3)4)22-9-18(26(31)32)12-37-28(34)24(22)29/h9-10,15-17,20-25,30,35H,5-8,11-14H2,1-4H3,(H,31,32)/t17-,20+,21+,22+,23+,24+,25-,29+/m0/s1

> <INCHI_KEY>
LQIQDERLRLWXOU-IXRVPYFFSA-N

> <FORMULA>
C29H42O9

> <MOLECULAR_WEIGHT>
534.646

> <EXACT_MASS>
534.282882932

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.36356051533128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aS,6R,9S,9aS)-9-{[(4aS,5R,8S,8aR)-8-(hydroxymethyl)-5-(propan-2-yl)-4a,5,6,7,8,8a-hexahydro-2H-chromene-3-carbonyloxy]methyl}-9-hydroxy-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic acid

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.919738105333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.481195535349165

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.136948631744357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6287677260471245

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
139.2274

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aS,6R,9S,9aS)-9-{[(4aS,5R,8S,8aR)-8-(hydroxymethyl)-5-isopropyl-4a,5,6,7,8,8a-hexahydro-2H-chromene-3-carbonyloxy]methyl}-9-hydroxy-6-isopropyl-1-oxo-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -4.1818    1.3557   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -0.1120   -1.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5526   -0.5744   -3.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293   -0.9386   -0.7200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9580   -2.3592   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -2.5664   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -2.4277    0.8830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8199   -3.7142    1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -2.3828    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -1.4334    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -0.1426    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    0.5193    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    0.5546    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -0.0933   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.5121   -0.8139 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6897   -0.2587   -0.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7321   -1.5584   -1.2030 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7511   -1.3938   -2.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -2.3336   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    0.5830   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    1.7657    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    2.1526    0.6309 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5857    3.6121    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123    4.3801   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    1.9577   -0.4682 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3554    2.5671   -0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    2.0040    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -1.4855    1.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1295   -1.1471    2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -2.1493    3.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    0.0597    3.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505    1.3447    3.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051    1.1827    2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342    1.8979    2.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    2.6078    3.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0576    1.8063    1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726    0.4587    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -0.3850    0.5591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2575    1.5348   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    1.8245   -2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193    1.8539   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -0.2082   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3064   -1.3457   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1358    0.2597   -3.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -0.9087   -3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338   -0.8932   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -2.6795   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -3.0990   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -1.8646   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -3.6317   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -4.3693    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -2.4290    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -3.4460    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -1.1689   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.4343   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   -0.5267    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226   -2.1906   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -2.4032   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -1.1686   -3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360   -0.7156   -3.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408   -2.2829   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -1.9337    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080   -3.3957   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -0.0028   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    0.9426   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    1.4673    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138    2.6213   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    1.4765    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007    3.7248    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    3.9257    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    4.4791   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    2.4972   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    2.5640    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    2.2109    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713   -2.0863    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    1.8709    4.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    1.9424    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3315    2.5400    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    0.4741    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    0.2400    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  2  0
 37 38  1  0
 38  4  1  0
 27 13  1  0
 38 28  1  0
 25 15  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  6
  3 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  1
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 14 54  1  0
 15 55  1  6
 16 56  1  1
 17 57  1  6
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  1
 23 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  6
 27 73  1  0
 27 74  1  0
 28 75  1  1
 32 76  1  0
 32 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  6
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.182   1.356  -1.718  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.854  -0.112  -1.876  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.553  -0.574  -3.155  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.329  -0.939  -0.720  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.958  -2.359  -0.962  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.505  -2.566  -0.613  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.369  -2.428   0.883  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.820  -3.714   1.385  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.962  -2.383   1.310  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.086  -1.433   0.984  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.178  -0.143   1.118  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.639   0.519   1.795  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.356   0.555   0.532  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.246  -0.093  -0.189  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.450   0.512  -0.814  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.690  -0.259  -0.443  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.732  -1.558  -1.203  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.751  -1.394  -2.700  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.977  -2.334  -0.815  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.865   0.583  -0.851  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.931   1.766   0.098  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.567   2.153   0.631  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.586   3.612   1.081  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.912   4.380  -0.042  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.559   1.958  -0.468  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.355   2.567  -0.222  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.567   2.004   0.743  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.365  -1.486   1.507  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.130  -1.147   2.888  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.979  -2.149   3.640  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.040   0.060   3.539  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.551   1.345   3.182  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.705   1.183   2.259  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.934   1.898   2.572  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.955   2.608   3.591  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.058   1.806   1.776  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.773   0.459   1.165  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.722  -0.385   0.559  0.00  0.00           C+0
HETATM   39  H   UNK     0      -5.258   1.535  -1.554  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.949   1.825  -2.719  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.519   1.854  -0.996  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.767  -0.208  -1.991  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.306  -1.346  -2.889  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.136   0.260  -3.621  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.836  -0.909  -3.922  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.434  -0.893  -0.647  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.071  -2.680  -2.016  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.545  -3.099  -0.363  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.839  -1.865  -1.160  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.275  -3.632  -0.881  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.294  -4.369   0.846  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.999  -2.429   2.465  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.561  -3.446   1.114  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.050  -1.169  -0.317  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.388   0.434  -1.942  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.712  -0.527   0.635  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.823  -2.191  -0.979  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.019  -2.403  -3.111  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.752  -1.169  -3.129  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.536  -0.716  -3.058  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.741  -2.283  -1.612  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.360  -1.934   0.132  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.708  -3.396  -0.702  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.782  -0.003  -0.860  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.642   0.943  -1.899  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.634   1.467   0.909  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.314   2.621  -0.481  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.313   1.476   1.462  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.401   3.725   1.810  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.657   3.926   1.562  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.069   4.479  -0.559  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.987   2.497  -1.368  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.605   2.564   0.748  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.017   2.211   1.749  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.371  -2.086   1.557  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.913   1.871   4.082  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.791   1.942   2.689  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.332   2.540   1.128  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.718   0.474   0.628  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.854   0.240   0.326  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4   42                                             
CONECT    3    2   43   44   45                                             
CONECT    4    2    5   38   46                                             
CONECT    5    4    6   47   48                                             
CONECT    6    5    7   49   50                                             
CONECT    7    6    8    9   28                                             
CONECT    8    7   51                                                       
CONECT    9    7   10   52   53                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   27                                                  
CONECT   14   13   15   54                                                  
CONECT   15   14   16   25   55                                             
CONECT   16   15   17   20   56                                             
CONECT   17   16   18   19   57                                             
CONECT   18   17   58   59   60                                             
CONECT   19   17   61   62   63                                             
CONECT   20   16   21   64   65                                             
CONECT   21   20   22   66   67                                             
CONECT   22   21   23   25   68                                             
CONECT   23   22   24   69   70                                             
CONECT   24   23   71                                                       
CONECT   25   22   26   15   72                                             
CONECT   26   25   27                                                       
CONECT   27   26   13   73   74                                             
CONECT   28    7   29   38   75                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   76   77                                             
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   78                                                       
CONECT   37   33   38   79                                                  
CONECT   38   37    4   28   80                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -4.1818    1.3557   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -0.1120   -1.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5526   -0.5744   -3.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293   -0.9386   -0.7200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9580   -2.3592   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -2.5664   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -2.4277    0.8830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8199   -3.7142    1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -2.3828    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1783   -0.1426    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    0.5193    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    0.5546    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -0.0933   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.5121   -0.8139 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5675    2.1526    0.6309 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5857    3.6121    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123    4.3801   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3554    2.5671   -0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    2.0040    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -1.4855    1.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1295   -1.1471    2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0399    0.0597    3.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7051    1.1827    2.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2575    1.5348   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5607   -3.4460    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -1.1689   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.4343   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   -0.5267    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226   -2.1906   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -2.4032   -3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5360   -0.7156   -3.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408   -2.2829   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7080   -3.3957   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -0.0028   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    0.9426   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    1.4673    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138    2.6213   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    1.4765    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0167    2.2109    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(5AS,6R,9S,9as)-9-{[(4as,5R,8S,8ar)-8-(hydroxymethyl)-5-(propan-2-yl)-4a,5,6,7,8,8a-hexahydro-2H-chromene-3-carbonyloxy]methyl}-9-hydroxy-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylate	Generator

Chemical Formula

C₂₉H₄₂O₉

Average Mass

534.6460 Da

Monoisotopic Mass

534.28288 Da

IUPAC Name

(5aS,6R,9S,9aS)-9-{[(4aS,5R,8S,8aR)-8-(hydroxymethyl)-5-(propan-2-yl)-4a,5,6,7,8,8a-hexahydro-2H-chromene-3-carbonyloxy]methyl}-9-hydroxy-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic acid

Traditional Name

(5aS,6R,9S,9aS)-9-{[(4aS,5R,8S,8aR)-8-(hydroxymethyl)-5-isopropyl-4a,5,6,7,8,8a-hexahydro-2H-chromene-3-carbonyloxy]methyl}-9-hydroxy-6-isopropyl-1-oxo-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1CC[C@@H](CO)[C@@H]2OCC(=C[C@H]12)C(=O)OC[C@]1(O)CC[C@H](C(C)C)[C@H]2C=C(COC(=O)[C@H]12)C(O)=O

InChI Identifier

InChI=1S/C29H42O9/c1-15(2)20-6-5-17(11-30)25-23(20)10-19(13-36-25)27(33)38-14-29(35)8-7-21(16(3)4)22-9-18(26(31)32)12-37-28(34)24(22)29/h9-10,15-17,20-25,30,35H,5-8,11-14H2,1-4H3,(H,31,32)/t17-,20+,21+,22+,23+,24+,25-,29+/m0/s1

InChI Key

LQIQDERLRLWXOU-IXRVPYFFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum

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
Trichoderma	NPAtlas	30596497
Trichoderma virens	LOTUS Database	35616633

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	2.86	ALOGPS
logP	2.92	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	139.23 m³·mol⁻¹	ChemAxon
Polarizability	57.36 Å³	ChemAxon
Number of Rings	4	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

NPA024978

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720753

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Divirensol E (NP0019038)

MOL for NP0019038 (Divirensol E)

3D MOL for NP0019038 (Divirensol E)

3D SDF for NP0019038 (Divirensol E)

3D-SDF for NP0019038 (Divirensol E)

PDB for NP0019038 (Divirensol E)

3D PDB for NP0019038 (Divirensol E)

SMILES for NP0019038 (Divirensol E)

INCHI for NP0019038 (Divirensol E)

Structure for NP0019038 (Divirensol E)

3D Structure for NP0019038 (Divirensol E)