NP-MRD: Showing NP-Card for Daedaleanic acid A (NP0005908)

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Record Information

Version

2.0

Created at

2020-12-09 03:01:45 UTC

Updated at

2021-07-15 16:53:19 UTC

NP-MRD ID

NP0005908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daedaleanic acid A

Provided By

NPAtlas

Description

DAEDALEANIC ACID A is also known as daedaleanate a. Daedaleanic acid A is found in Daedalea dickinsii. Based on a literature review very few articles have been published on DAEDALEANIC ACID A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118053D          

 81 83  0  0  0  0            999 V2000
    5.0550    1.8203    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    1.7964    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    1.6525   -1.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2204    0.9888   -0.8909 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2085   -0.4548   -0.5966 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8364   -0.8551    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -1.3418    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -0.7686    1.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -1.2090   -0.9513 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2272   -2.6561   -0.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6128   -3.4523   -1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -3.1331    0.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0352   -2.2130   -0.6104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1776   -2.6550   -2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -2.1338   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -2.9936    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -2.8109    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -1.8077    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906   -1.7401    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.9318   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870    0.1125   -0.5700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5337    1.2629    0.4125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4930    2.2251   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808    2.8481   -1.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8658    2.4177    0.2589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8141    2.8858    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7320    1.1837    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632   -1.1086   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -0.2013   -1.5170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1330    0.0594   -1.4089 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6451   -0.8409   -0.4817 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4565   -0.3960    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    1.9379   -0.1457 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1551    3.1089   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6852    2.0796    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389    1.7349    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    1.9316    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    2.6407   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    1.0332   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    1.5336   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    1.2586   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682   -0.8565   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -1.6544    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.2490   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -2.7390    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -3.9648   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -3.1241    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -4.1869   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -1.9392   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -2.9093   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -3.5959   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -3.7599    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -3.5049    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0626   -1.2730    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828   -1.2528    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6203   -2.7899    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -0.3372   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    0.5394   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    1.7118    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    0.9318    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3491    3.2125   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135    3.9831    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7007    2.4719    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    2.5440    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    1.5467    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5611    0.7177   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    0.5065    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    0.7702   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -0.5948   -2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    0.0286   -2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    1.1268   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -1.1954    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -0.0887    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    0.5467    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    1.0129   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4784    2.7758   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401    3.6847   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9440    3.7737   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4435    3.0071    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597    2.1515    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294    1.1634    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  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  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31  9  1  0  0  0  0
 31 13  1  0  0  0  0
 28 15  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  6  0  0  0
  8 43  1  0  0  0  0
  9 44  1  6  0  0  0
 10 45  1  1  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 25 61  1  6  0  0  0
 26 62  1  0  0  0  0
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 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
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 27 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
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 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
M  END

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
    5.0550    1.8203    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    1.7964    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    1.6525   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    0.9888   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -0.4548   -0.5966 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8364   -0.8551    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -1.3418    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -0.7686    1.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -1.2090   -0.9513 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2272   -2.6561   -0.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6128   -3.4523   -1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -3.1331    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -2.2130   -0.6104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1776   -2.6550   -2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -2.1338   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -2.9936    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -2.8109    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -1.8077    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906   -1.7401    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.9318   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870    0.1125   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    1.2629    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4930    2.2251   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808    2.8481   -1.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6451   -0.8409   -0.4817 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4565   -0.3960    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    1.9379   -0.1457 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1551    3.1089   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6852    2.0796    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389    1.7349    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    1.9316    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9682   -0.8565   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -1.6544    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9882   -2.7390    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1413   -1.9392   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8480    0.9318    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3491    3.2125   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7007    2.4719    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    2.5440    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    1.5467    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5611    0.7177   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    0.5065    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    0.7702   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -0.5948   -2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    0.0286   -2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    1.1268   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -1.1954    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -0.0887    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    0.5467    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    1.0129   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4784    2.7758   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401    3.6847   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9440    3.7737   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4435    3.0071    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597    2.1515    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294    1.1634    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 20 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
  2 33  1  0
 33 34  1  0
 33 35  1  0
 31  9  1  0
 31 13  1  0
 28 15  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  6
  8 43  1  0
  9 44  1  6
 10 45  1  1
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 25 61  1  6
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  6
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
M  END


  Mrv1652307012118053D          

 81 83  0  0  0  0            999 V2000
    5.0550    1.8203    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    1.7964    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    1.6525   -1.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2204    0.9888   -0.8909 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2085   -0.4548   -0.5966 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8364   -0.8551    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -1.3418    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -0.7686    1.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -1.2090   -0.9513 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2272   -2.6561   -0.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6128   -3.4523   -1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -3.1331    0.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0352   -2.2130   -0.6104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1776   -2.6550   -2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -2.1338   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -2.9936    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -2.8109    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -1.8077    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906   -1.7401    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.9318   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870    0.1125   -0.5700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5337    1.2629    0.4125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4930    2.2251   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808    2.8481   -1.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8658    2.4177    0.2589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8141    2.8858    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7320    1.1837    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632   -1.1086   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -0.2013   -1.5170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1330    0.0594   -1.4089 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6451   -0.8409   -0.4817 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4565   -0.3960    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    1.9379   -0.1457 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1551    3.1089   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6852    2.0796    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389    1.7349    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    1.9316    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    2.6407   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    1.0332   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    1.5336   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    1.2586   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682   -0.8565   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -1.6544    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.2490   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -2.7390    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -3.9648   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -3.1241    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -4.1869   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -1.9392   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -2.9093   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -3.5959   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -3.7599    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -3.5049    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0626   -1.2730    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828   -1.2528    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6203   -2.7899    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -0.3372   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    0.5394   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    1.7118    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    0.9318    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3491    3.2125   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135    3.9831    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7007    2.4719    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    2.5440    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    1.5467    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5611    0.7177   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    0.5065    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    0.7702   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -0.5948   -2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    0.0286   -2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    1.1268   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -1.1954    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -0.0887    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    0.5467    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    1.0129   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4784    2.7758   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401    3.6847   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9440    3.7737   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4435    3.0071    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597    2.1515    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294    1.1634    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  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  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31  9  1  0  0  0  0
 31 13  1  0  0  0  0
 28 15  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  6  0  0  0
  8 43  1  0  0  0  0
  9 44  1  6  0  0  0
 10 45  1  1  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 25 61  1  6  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  6  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@]2(C3=C([H])C([H])=C(C(=C3C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O4/c1-18(2)20(5)9-11-24(29(34)35)28-27(33)17-31(8)25-13-10-21(6)22(12-14-26(32)19(3)4)23(25)15-16-30(28,31)7/h10,13,18-19,24,27-28,33H,5,9,11-12,14-17H2,1-4,6-8H3,(H,34,35)/t24-,27-,28+,30-,31+/m1/s1

> <INCHI_KEY>
MFOKWUZMHJXWFI-ZKBPDDLLSA-N

> <FORMULA>
C31H46O4

> <MOLECULAR_WEIGHT>
482.705

> <EXACT_MASS>
482.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.63067422407697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R,3R,3aR,9bR)-2-hydroxy-3a,7,9b-trimethyl-6-(4-methyl-3-oxopentyl)-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
7.399595728000001

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.901020724482859

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.702408085563697

> <JCHEM_PKA_STRONGEST_BASIC>
-2.854448410328412

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
142.34939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,3R,3aR,9bR)-2-hydroxy-3a,7,9b-trimethyl-6-(4-methyl-3-oxopentyl)-1H,2H,3H,4H,5H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
    5.0550    1.8203    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    1.7964    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    1.6525   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    0.9888   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -0.4548   -0.5966 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8364   -0.8551    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -1.3418    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -0.7686    1.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -1.2090   -0.9513 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2272   -2.6561   -0.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6128   -3.4523   -1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -3.1331    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -2.2130   -0.6104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1776   -2.6550   -2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -2.1338   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -2.9936    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -2.8109    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -1.8077    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906   -1.7401    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.9318   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870    0.1125   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    1.2629    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4930    2.2251   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808    2.8481   -1.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8658    2.4177    0.2589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8141    2.8858    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7320    1.1837    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632   -1.1086   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -0.2013   -1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    0.0594   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451   -0.8409   -0.4817 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4565   -0.3960    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    1.9379   -0.1457 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1551    3.1089   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6852    2.0796    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389    1.7349    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    1.9316    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    2.6407   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    1.0332   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    1.5336   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    1.2586   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682   -0.8565   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -1.6544    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.2490   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -2.7390    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -3.9648   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -3.1241    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -4.1869   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -1.9392   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -2.9093   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -3.5959   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -3.7599    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -3.5049    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0626   -1.2730    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828   -1.2528    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6203   -2.7899    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -0.3372   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    0.5394   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    1.7118    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    0.9318    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3491    3.2125   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135    3.9831    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7007    2.4719    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    2.5440    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    1.5467    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5611    0.7177   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    0.5065    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    0.7702   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -0.5948   -2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    0.0286   -2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    1.1268   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -1.1954    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -0.0887    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    0.5467    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    1.0129   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4784    2.7758   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401    3.6847   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9440    3.7737   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4435    3.0071    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597    2.1515    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294    1.1634    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 20 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
  2 33  1  0
 33 34  1  0
 33 35  1  0
 31  9  1  0
 31 13  1  0
 28 15  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  6
  8 43  1  0
  9 44  1  6
 10 45  1  1
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 25 61  1  6
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  6
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 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       5.055   1.820   1.401  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.407   1.796   0.137  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.555   1.653  -1.027  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.220   0.989  -0.891  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.208  -0.455  -0.597  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.836  -0.855   0.658  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.024  -1.342   0.755  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.243  -0.769   1.927  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.982  -1.209  -0.951  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.227  -2.656  -0.546  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.613  -3.452  -1.600  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.929  -3.133   0.070  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.035  -2.213  -0.610  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.178  -2.655  -2.040  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.355  -2.134  -0.020  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.836  -2.994   0.945  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.118  -2.811   1.381  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.944  -1.808   0.899  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.291  -1.740   1.471  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.456  -0.932  -0.083  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.387   0.113  -0.570  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.534   1.263   0.413  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.493   2.225  -0.222  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.081   2.848  -1.166  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.866   2.418   0.259  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.814   2.886   1.699  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.732   1.184   0.114  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.163  -1.109  -0.527  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.598  -0.201  -1.517  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.133   0.059  -1.409  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.645  -0.841  -0.482  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.457  -0.396   0.912  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.890   1.938  -0.146  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.155   3.109  -1.048  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.685   2.080   1.104  0.00  0.00           C+0
HETATM   36  H   UNK     0       4.039   1.735   1.737  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.811   1.932   2.167  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.412   2.641  -1.558  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.119   1.033  -1.787  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.747   1.534  -0.009  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.667   1.259  -1.824  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.968  -0.857  -1.394  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.083  -1.654   2.389  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.906  -1.249  -2.084  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.988  -2.739   0.250  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.432  -3.965  -1.391  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.916  -3.124   1.156  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.771  -4.187  -0.250  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.141  -1.939  -2.795  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.246  -2.909  -2.287  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.373  -3.596  -2.218  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.164  -3.760   1.295  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.475  -3.505   2.146  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.063  -1.273   0.869  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.183  -1.253   2.485  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.620  -2.790   1.727  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.406  -0.337  -0.781  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.088   0.539  -1.539  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.523   1.712   0.509  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.848   0.932   1.401  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.349   3.212  -0.341  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.914   3.983   1.730  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.701   2.472   2.224  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.856   2.544   2.140  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.797   1.547   0.087  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.561   0.718  -0.874  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.668   0.506   0.963  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.173   0.770  -1.450  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.823  -0.595  -2.527  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.374   0.029  -2.394  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.022   1.127  -1.073  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.553  -1.195   1.685  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.630  -0.089   1.027  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.975   0.547   1.205  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.222   1.013  -0.662  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.478   2.776  -2.072  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.240   3.685  -1.190  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.944   3.774  -0.621  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.444   3.007   1.653  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.760   2.151   0.802  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.629   1.163   1.730  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4   38   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6    9   42                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   43                                                       
CONECT    9    5   10   31   44                                             
CONECT   10    9   11   12   45                                             
CONECT   11   10   46                                                       
CONECT   12   10   13   47   48                                             
CONECT   13   12   14   15   31                                             
CONECT   14   13   49   50   51                                             
CONECT   15   13   16   28                                                  
CONECT   16   15   17   52                                                  
CONECT   17   16   18   53                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   54   55   56                                             
CONECT   20   18   21   28                                                  
CONECT   21   20   22   57   58                                             
CONECT   22   21   23   59   60                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   61                                             
CONECT   26   25   62   63   64                                             
CONECT   27   25   65   66   67                                             
CONECT   28   20   29   15                                                  
CONECT   29   28   30   68   69                                             
CONECT   30   29   31   70   71                                             
CONECT   31   30   32    9   13                                             
CONECT   32   31   72   73   74                                             
CONECT   33    2   34   35   75                                             
CONECT   34   33   76   77   78                                             
CONECT   35   33   79   80   81                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  166    0
END

RDKit          3D

81 83  0  0  0  0  0  0  0  0999 V2000
    5.0550    1.8203    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    1.7964    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    1.6525   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    0.9888   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -0.4548   -0.5966 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8364   -0.8551    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -1.3418    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -0.7686    1.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -1.2090   -0.9513 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2272   -2.6561   -0.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6128   -3.4523   -1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -3.1331    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4752   -3.5049    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6203   -2.7899    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -0.3372   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    0.5394   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
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 35 81  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
DAEDALEANate a	Generator
(2R)-2-[(2R,3R,3AR,9BR)-2-hydroxy-3a,7,9b-trimethyl-6-(4-methyl-3-oxopentyl)-1H,2H,3H,3ah,4H,5H,9BH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate	Generator

Chemical Formula

C₃₁H₄₆O₄

Average Mass

482.7050 Da

Monoisotopic Mass

482.33961 Da

IUPAC Name

(2R)-2-[(2R,3R,3aR,9bR)-2-hydroxy-3a,7,9b-trimethyl-6-(4-methyl-3-oxopentyl)-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

(2R)-2-[(2R,3R,3aR,9bR)-2-hydroxy-3a,7,9b-trimethyl-6-(4-methyl-3-oxopentyl)-1H,2H,3H,4H,5H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)C(CCC(=O)C(C)C)=C(C)C=C3)C(O)=O

InChI Identifier

InChI=1S/C31H46O4/c1-18(2)20(5)9-11-24(29(34)35)28-27(33)17-31(8)25-13-10-21(6)22(12-14-26(32)19(3)4)23(25)15-16-30(28,31)7/h10,13,18-19,24,27-28,33H,5,9,11-12,14-17H2,1-4,6-8H3,(H,34,35)/t24-,27-,28+,30-,31+/m1/s1

InChI Key

MFOKWUZMHJXWFI-ZKBPDDLLSA-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
Daedalea dickinsii	NPAtlas	15974617

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	5.3	ALOGPS
logP	7.4	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.7	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	142.35 m³·mol⁻¹	ChemAxon
Polarizability	57.63 Å³	ChemAxon
Number of Rings	3	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

NPA004652

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042441

Chemspider ID

9354254

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11179164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Daedaleanic acid A (NP0005908)

MOL for NP0005908 (Daedaleanic acid A)

3D MOL for NP0005908 (Daedaleanic acid A)

3D SDF for NP0005908 (Daedaleanic acid A)

3D-SDF for NP0005908 (Daedaleanic acid A)

PDB for NP0005908 (Daedaleanic acid A)

3D PDB for NP0005908 (Daedaleanic acid A)

SMILES for NP0005908 (Daedaleanic acid A)

INCHI for NP0005908 (Daedaleanic acid A)

Structure for NP0005908 (Daedaleanic acid A)

3D Structure for NP0005908 (Daedaleanic acid A)