NP-MRD: Showing NP-Card for 3alpha-acetoxyleoheteronone C (NP0035051)

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Record Information

Version

2.0

Created at

2021-06-20 18:36:24 UTC

Updated at

2021-06-30 00:05:49 UTC

NP-MRD ID

NP0035051

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha-acetoxyleoheteronone C

Provided By

JEOL Database JEOL Logo

Description

(1S,2R,4aS,5'S,5''S,6R,8aS)-2-(acetyloxy)-5''-methoxy-2,5,5,8a-tetramethyl-3-oxo-octahydro-2H-dispiro[naphthalene-1,2':5',3''-Bis(oxolane)]-6-yl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 3alpha-acetoxyleoheteronone C is found in Leonurus sibiricus. 3alpha-acetoxyleoheteronone C was first documented in 2010 (Moon, H. T., et al.). Based on a literature review very few articles have been published on (1S,2R,4aS,5'S,5''S,6R,8aS)-2-(acetyloxy)-5''-methoxy-2,5,5,8a-tetramethyl-3-oxo-octahydro-2H-dispiro[naphthalene-1,2':5',3''-Bis(oxolane)]-6-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120363D          

 71 74  0  0  0  0            999 V2000
   -1.2323   -3.5292   -5.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -2.9031   -4.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -1.8101   -3.8101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3416   -1.1416   -3.0304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3588   -0.6464   -1.7838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0861    0.6744   -1.9767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0357    1.2940   -0.5971 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2616    0.7479    0.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5541   -0.4689   -0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    0.3414    1.6119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4209    1.5777    2.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -0.7720    1.7689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1028   -1.3968    3.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2334   -1.9958    3.6063 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5575   -3.0833    2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -4.2980    2.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -5.3015    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -4.5452    3.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.9555    3.5618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2621    0.0336    4.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -1.7219    3.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2605    2.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5814    0.7399    1.9812 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7098    1.0901    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    0.8174   -0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.7636   -0.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8151    2.0737   -1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    3.0157    0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    3.9702    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    5.1866    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    3.8621    0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -1.8133   -1.5562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7655   -2.2276   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -3.9719   -4.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7498   -4.3296   -5.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -1.0912   -4.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8330   -0.3564   -3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.5634   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670    1.3128   -2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    0.9745   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    2.3865   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    2.2381    2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    1.3107    3.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    2.1788    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -1.5844    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -0.3860    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -0.6705    3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -2.1844    3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -2.3857    4.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -5.3905    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -4.9991    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -6.2770    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -0.4909    5.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    0.5297    4.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.8070    4.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -2.3846    4.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -1.0398    3.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -2.3392    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -1.0819    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    0.3041    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    1.6548    2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899    1.1678   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    2.6771   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    2.6730   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    4.9463    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    5.5519    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    5.9747    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -1.5501   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -2.6621   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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  8 26  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 33 32  1  0  0  0  0
 22 61  1  6  0  0  0
  3  2  1  0  0  0  0
  8  9  1  6  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
 19 21  1  0  0  0  0
 13 12  1  0  0  0  0
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 14 15  1  0  0  0  0
  4  3  1  0  0  0  0
 15 16  1  0  0  0  0
  3 33  1  0  0  0  0
 16 17  1  0  0  0  0
  5  9  1  1  0  0  0
 16 18  2  0  0  0  0
 10  8  1  0  0  0  0
 14 51  1  1  0  0  0
  5 32  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  3 37  1  6  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 12 47  1  0  0  0  0
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 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
M  END

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
   -1.2323   -3.5292   -5.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -2.9031   -4.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -1.8101   -3.8101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3416   -1.1416   -3.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -0.6464   -1.7838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0861    0.6744   -1.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    1.2940   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.7479    0.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5541   -0.4689   -0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    0.3414    1.6119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4209    1.5777    2.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -0.7720    1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -1.3968    3.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -1.9958    3.6063 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5575   -3.0833    2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -4.2980    2.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -5.3015    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -4.5452    3.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.9555    3.5618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2621    0.0336    4.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -1.7219    3.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2605    2.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5814    0.7399    1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    1.0901    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    0.8174   -0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.7636   -0.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8151    2.0737   -1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    3.0157    0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    3.9702    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2208    3.8621    0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7655   -2.2276   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9294    0.9745   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1352    2.1788    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1854   -1.5501   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -2.6621   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 48  1  0
 23 62  1  0
 23 63  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
M  END


  Mrv1652306202120363D          

 71 74  0  0  0  0            999 V2000
   -1.2323   -3.5292   -5.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -2.9031   -4.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -1.8101   -3.8101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3416   -1.1416   -3.0304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3588   -0.6464   -1.7838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0861    0.6744   -1.9767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0357    1.2940   -0.5971 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2616    0.7479    0.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5541   -0.4689   -0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    0.3414    1.6119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4209    1.5777    2.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -0.7720    1.7689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1028   -1.3968    3.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2334   -1.9958    3.6063 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5575   -3.0833    2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -4.2980    2.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -5.3015    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -4.5452    3.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.9555    3.5618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2621    0.0336    4.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -1.7219    3.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2605    2.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5814    0.7399    1.9812 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7098    1.0901    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    0.8174   -0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.7636   -0.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8151    2.0737   -1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    3.0157    0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    3.9702    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    5.1866    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    3.8621    0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -1.8133   -1.5562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7655   -2.2276   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -3.9719   -4.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -2.8138   -6.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -4.3296   -5.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -1.0912   -4.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -1.8610   -2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -0.3564   -3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.5634   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670    1.3128   -2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    0.9745   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    2.3865   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    2.2381    2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    1.3107    3.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    2.1788    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -1.5844    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -0.3860    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -0.6705    3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -2.1844    3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -2.3857    4.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -5.3905    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -4.9991    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -6.2770    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -0.4909    5.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    0.5297    4.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.8070    4.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -2.3846    4.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -1.0398    3.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -2.3392    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -1.0819    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    0.3041    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    1.6548    2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899    1.1678   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    2.6771   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    2.6730   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    4.9463    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    5.5519    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    5.9747    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -1.5501   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -2.6621   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
  8 26  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  1  0  0  0
  8  7  1  0  0  0  0
 26 28  1  1  0  0  0
 13 14  1  0  0  0  0
 19 20  1  1  0  0  0
 33 32  1  0  0  0  0
 22 61  1  6  0  0  0
  3  2  1  0  0  0  0
  8  9  1  6  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
 19 21  1  0  0  0  0
 13 12  1  0  0  0  0
 24 25  2  0  0  0  0
 14 19  1  0  0  0  0
 28 29  1  0  0  0  0
 19 22  1  0  0  0  0
 29 30  1  0  0  0  0
 10 12  1  0  0  0  0
 29 31  2  0  0  0  0
 10 22  1  0  0  0  0
 26 27  1  0  0  0  0
 14 15  1  0  0  0  0
  4  3  1  0  0  0  0
 15 16  1  0  0  0  0
  3 33  1  0  0  0  0
 16 17  1  0  0  0  0
  5  9  1  1  0  0  0
 16 18  2  0  0  0  0
 10  8  1  0  0  0  0
 14 51  1  1  0  0  0
  5 32  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  3 37  1  6  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035051

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])O[C@@]1([H])OC([H])([H])[C@@]2(O[C@]3(C([H])([H])C2([H])[H])[C@@](OC(=O)C([H])([H])[H])(C(=O)C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O8/c1-15(26)31-19-8-9-22(5)17(21(19,3)4)12-18(28)23(6,32-16(2)27)25(22)11-10-24(33-25)13-20(29-7)30-14-24/h17,19-20H,8-14H2,1-7H3/t17-,19+,20-,22-,23-,24-,25-/m0/s1

> <INCHI_KEY>
LKSFITIHGZYUMQ-XCKGZQBLSA-N

> <FORMULA>
C25H38O8

> <MOLECULAR_WEIGHT>
466.571

> <EXACT_MASS>
466.256668184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.60537514396015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,5'S,5''S,6R,8aS)-6-(acetyloxy)-5''-methoxy-2,5,5,8a-tetramethyl-3-oxo-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-2-yl acetate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.9558344919999997

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.67319285121979

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8171688689168692

> <JCHEM_POLAR_SURFACE_AREA>
97.36

> <JCHEM_REFRACTIVITY>
116.52369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,5'S,5''S,6R,8aS)-6-(acetyloxy)-5''-methoxy-2,5,5,8a-tetramethyl-3-oxo-tetrahydro-4H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
   -1.2323   -3.5292   -5.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -2.9031   -4.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -1.8101   -3.8101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3416   -1.1416   -3.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -0.6464   -1.7838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0861    0.6744   -1.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    1.2940   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.7479    0.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5541   -0.4689   -0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    0.3414    1.6119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4209    1.5777    2.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -0.7720    1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -1.3968    3.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -1.9958    3.6063 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5575   -3.0833    2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -4.2980    2.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -5.3015    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -4.5452    3.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.9555    3.5618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2621    0.0336    4.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -1.7219    3.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2605    2.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5814    0.7399    1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    1.0901    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    0.8174   -0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.7636   -0.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8151    2.0737   -1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    3.0157    0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    3.9702    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    5.1866    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    3.8621    0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -1.8133   -1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -2.2276   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -3.9719   -4.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -2.8138   -6.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -4.3296   -5.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -1.0912   -4.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -1.8610   -2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -0.3564   -3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.5634   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670    1.3128   -2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    0.9745   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    2.3865   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    2.2381    2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    1.3107    3.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    2.1788    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -1.5844    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -0.3860    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -0.6705    3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -2.1844    3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -2.3857    4.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -5.3905    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -4.9991    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -6.2770    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -0.4909    5.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    0.5297    4.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.8070    4.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -2.3846    4.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -1.0398    3.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -2.3392    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -1.0819    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    0.3041    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    1.6548    2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899    1.1678   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    2.6771   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    2.6730   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    4.9463    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    5.5519    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    5.9747    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -1.5501   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -2.6621   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  1  0
 24 26  1  0
  8 26  1  0
  5  6  1  0
  6  7  1  0
 10 11  1  1
  8  7  1  0
 26 28  1  1
 13 14  1  0
 19 20  1  1
 33 32  1  0
 22 61  1  6
  3  2  1  0
  8  9  1  6
  2  1  1  0
  5  4  1  0
 19 21  1  0
 13 12  1  0
 24 25  2  0
 14 19  1  0
 28 29  1  0
 19 22  1  0
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  4  3  1  0
 15 16  1  0
  3 33  1  0
 16 17  1  0
  5  9  1  1
 16 18  2  0
 10  8  1  0
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 17 52  1  0
 17 53  1  0
 17 54  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.232  -3.529  -5.353  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.248  -2.903  -4.543  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.781  -1.810  -3.810  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.342  -1.142  -3.030  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.359  -0.646  -1.784  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.086   0.674  -1.977  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.036   1.294  -0.597  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.262   0.748   0.049  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.554  -0.469  -0.695  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.062   0.341   1.612  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.421   1.578   2.417  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.020  -0.772   1.769  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.103  -1.397   3.166  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.233  -1.996   3.606  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.558  -3.083   2.707  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.016  -4.298   2.994  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.451  -5.301   1.970  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.720  -4.545   3.937  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.394  -0.956   3.562  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.262   0.034   4.738  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.727  -1.722   3.799  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.429  -0.261   2.147  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.581   0.740   1.981  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.710   1.090   0.520  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.741   0.817  -0.097  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.482   1.764  -0.131  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.815   2.074  -1.601  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.089   3.016   0.486  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.019   3.970   0.749  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.351   5.187   1.314  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.221   3.862   0.579  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.317  -1.813  -1.556  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.766  -2.228  -2.853  0.00  0.00           O+0
HETATM   34  H   UNK     0      -2.020  -3.972  -4.737  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.663  -2.814  -6.061  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.750  -4.330  -5.921  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.251  -1.091  -4.493  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.130  -1.861  -2.772  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.833  -0.356  -3.614  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.113   0.563  -2.341  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.567   1.313  -2.697  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.929   0.975  -0.055  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.082   2.386  -0.638  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.394   2.238   2.718  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.955   1.311   3.330  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.135   2.179   1.846  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.818  -1.584   1.066  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.015  -0.386   1.521  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.458  -0.671   3.902  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.866  -2.184   3.130  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.144  -2.386   4.629  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.540  -5.391   1.977  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.095  -4.999   0.982  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.020  -6.277   2.213  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.376  -0.491   5.695  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.294   0.530   4.781  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.036   0.807   4.706  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.647  -2.385   4.669  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.560  -1.040   3.998  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.002  -2.339   2.937  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.664  -1.082   1.450  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.537   0.304   2.287  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.452   1.655   2.563  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.990   1.168  -2.187  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.727   2.677  -1.683  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.030   2.673  -2.072  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.902   4.946   2.281  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.593   5.552   0.617  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.096   5.975   1.458  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.185  -1.550  -0.944  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.815  -2.662  -1.077  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   33   37                                             
CONECT    4    5    3   38   39                                             
CONECT    5    6    4    9   32                                             
CONECT    6    5    7   40   41                                             
CONECT    7    6    8   42   43                                             
CONECT    8   26    7    9   10                                             
CONECT    9    8    5                                                       
CONECT   10   11   12   22    8                                             
CONECT   11   10   44   45   46                                             
CONECT   12   13   10   47   48                                             
CONECT   13   14   12   49   50                                             
CONECT   14   13   19   15   51                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   52   53   54                                             
CONECT   18   16                                                            
CONECT   19   20   21   14   22                                             
CONECT   20   19   55   56   57                                             
CONECT   21   19   58   59   60                                             
CONECT   22   23   61   19   10                                             
CONECT   23   22   24   62   63                                             
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24    8   28   27                                             
CONECT   27   26   64   65   66                                             
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   67   68   69                                             
CONECT   31   29                                                            
CONECT   32   33    5   70   71                                             
CONECT   33   32    3                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  148    0
END

RDKit          3D

71 74  0  0  0  0  0  0  0  0999 V2000
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   -0.3588   -0.6464   -1.7838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0861    0.6744   -1.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    1.2940   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.7479    0.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5541   -0.4689   -0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    0.3414    1.6119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4209    1.5777    2.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -0.7720    1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028   -1.3968    3.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -1.9958    3.6063 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5575   -3.0833    2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2621    0.0336    4.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -1.7219    3.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5814    0.7399    1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    1.0901    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    0.8174   -0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.7636   -0.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0885    3.0157    0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    3.9702    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    5.1866    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    3.8621    0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -1.8133   -1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -2.2276   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -3.9719   -4.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -2.8138   -6.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -4.3296   -5.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -1.0912   -4.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -1.8610   -2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -0.3564   -3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.5634   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670    1.3128   -2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    0.9745   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    2.3865   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    2.2381    2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    1.3107    3.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    2.1788    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -1.5844    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -0.3860    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -0.6705    3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -2.1844    3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -2.3857    4.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -5.3905    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -4.9991    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3757   -0.4909    5.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    0.5297    4.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.8070    4.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -2.3846    4.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -1.0398    3.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -2.3392    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -1.0819    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    0.3041    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    1.6548    2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899    1.1678   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    2.6771   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    2.6730   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    4.9463    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    5.5519    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    5.9747    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -1.5501   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -2.6621   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  1  0
 24 26  1  0
  8 26  1  0
  5  6  1  0
  6  7  1  0
 10 11  1  1
  8  7  1  0
 26 28  1  1
 13 14  1  0
 19 20  1  1
 33 32  1  0
 22 61  1  6
  3  2  1  0
  8  9  1  6
  2  1  1  0
  5  4  1  0
 19 21  1  0
 13 12  1  0
 24 25  2  0
 14 19  1  0
 28 29  1  0
 19 22  1  0
 29 30  1  0
 10 12  1  0
 29 31  2  0
 10 22  1  0
 26 27  1  0
 14 15  1  0
  4  3  1  0
 15 16  1  0
  3 33  1  0
 16 17  1  0
  5  9  1  1
 16 18  2  0
 10  8  1  0
 14 51  1  1
  5 32  1  0
  4 38  1  0
  4 39  1  0
  3 37  1  6
 32 70  1  0
 32 71  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
 13 49  1  0
 13 50  1  0
 12 47  1  0
 12 48  1  0
 23 62  1  0
 23 63  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(1S,2R,4AS,5's,5''s,6R,8as)-2-(acetyloxy)-5''-methoxy-2,5,5,8a-tetramethyl-3-oxo-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-6-yl acetic acid	Generator

Chemical Formula

C₂₅H₃₈O₈

Average Mass

466.5710 Da

Monoisotopic Mass

466.25667 Da

IUPAC Name

(1S,2R,4aS,5'S,5''S,6R,8aS)-6-(acetyloxy)-5''-methoxy-2,5,5,8a-tetramethyl-3-oxo-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-2-yl acetate

Traditional Name

(1S,2R,4aS,5'S,5''S,6R,8aS)-6-(acetyloxy)-5''-methoxy-2,5,5,8a-tetramethyl-3-oxo-tetrahydro-4H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])O[C@@]1([H])OC([H])([H])[C@@]2(O[C@]3(C([H])([H])C2([H])[H])[C@@](OC(=O)C([H])([H])[H])(C(=O)C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C25H38O8/c1-15(26)31-19-8-9-22(5)17(21(19,3)4)12-18(28)23(6,32-16(2)27)25(22)11-10-24(33-25)13-20(29-7)30-14-24/h17,19-20H,8-14H2,1-7H3/t17-,19+,20-,22-,23-,24-,25-/m0/s1

InChI Key

LKSFITIHGZYUMQ-XCKGZQBLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Leonurus sibiricus	JEOL database	Moon, H. T., et al, J. Nat. Prod. 73, 123 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Grindelane diterpenoid
Diterpenoid
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Cyclic ketone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.21	ALOGPS
logP	2.96	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	17.67	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.52 m³·mol⁻¹	ChemAxon
Polarizability	49.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

46185333

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Moon, H. T., et al. (2010). Moon, H. T., et al, J. Nat. Prod. 73, 123 (2010). J. Nat. Prod..

Showing NP-Card for 3alpha-acetoxyleoheteronone C (NP0035051)

MOL for NP0035051 (3alpha-acetoxyleoheteronone C)

3D MOL for NP0035051 (3alpha-acetoxyleoheteronone C)

3D SDF for NP0035051 (3alpha-acetoxyleoheteronone C)

3D-SDF for NP0035051 (3alpha-acetoxyleoheteronone C)

PDB for NP0035051 (3alpha-acetoxyleoheteronone C)

3D PDB for NP0035051 (3alpha-acetoxyleoheteronone C)

SMILES for NP0035051 (3alpha-acetoxyleoheteronone C)

INCHI for NP0035051 (3alpha-acetoxyleoheteronone C)

Structure for NP0035051 (3alpha-acetoxyleoheteronone C)

3D Structure for NP0035051 (3alpha-acetoxyleoheteronone C)