NP-MRD: Showing NP-Card for Agariblazeispirol A (NP0026653)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 18:29:15 UTC

Updated at

2021-06-29 23:52:19 UTC

NP-MRD ID

NP0026653

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agariblazeispirol A

Provided By

JEOL Database JEOL Logo

Description

Agariblazeispirol A is found in Agaricus blazei. Agariblazeispirol A was first documented in 2003 (Hirotani, M., et al.). Based on a literature review very few articles have been published on (1'S,2R,3R,4S,10'R,13'R,14'S)-6'-methoxy-4,5,5,5',10',14'-hexamethyl-16'-oxaspiro[oxolane-2,15'-tetracyclo[8.6.0.0¹,¹³.0⁴,⁹]Hexadecane]-2',4',6',8'-tetraen-3-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120293D          

 63 67  0  0  0  0            999 V2000
   -1.7828    7.7923   -1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    6.6093   -1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    5.5990   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    5.6797   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    4.6055   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146    3.4157    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    3.3231   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    4.4225   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    4.3384   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    2.0813    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    1.0787    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    1.0758    1.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1331   -0.2190    1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.1285    2.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2621   -2.1342    1.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -3.4433    1.9601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6512   -4.3767    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -3.9148    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -3.2785    2.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6908   -4.3507    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.8630    2.4421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8371   -1.8663    1.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.3140    3.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4043   -0.6546    4.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    1.1246    2.9988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7824    1.6639    3.2774 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9174    2.7802    2.2572 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2356    2.2558    0.9576 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3108    1.7363   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    8.2982   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    8.4715   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    7.5786   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    6.5653   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    4.7076    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    4.0942   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924    5.2762   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    3.5757   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    1.9683   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    0.1911    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -4.0102    3.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -4.4153    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -5.3946    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -3.2448   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -3.9156   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -4.9274    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -3.2846    3.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -4.4048    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -4.1465    3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -5.3367    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -1.4199    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -1.2677    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -0.4605    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    0.0131    5.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -0.5541    4.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -1.6776    5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    1.8070    3.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    2.0336    4.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    0.9153    3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    3.0598    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    3.6654    2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    1.2954   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    2.5337   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    0.9792    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 19  1  0  0  0  0
  3  4  2  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 12 25  1  0  0  0  0
 19 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 25 23  1  0  0  0  0
 23 14  1  0  0  0  0
 14 13  1  6  0  0  0
 12 13  1  6  0  0  0
  7  8  2  0  0  0  0
 16 17  1  1  0  0  0
 16 15  1  0  0  0  0
 19 20  1  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  0  0  0  0
  7  6  1  0  0  0  0
 23 24  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  6  0  0  0
 14 21  1  0  0  0  0
  8  9  1  0  0  0  0
  3  2  1  0  0  0  0
 11 10  2  0  0  0  0
  2  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 16 18  1  0  0  0  0
  8  3  1  0  0  0  0
 25 56  1  1  0  0  0
 21 50  1  1  0  0  0
 19 46  1  1  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
 11 39  1  0  0  0  0
 10 38  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 23 52  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 51  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
M  END

     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
   -1.7828    7.7923   -1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    6.6093   -1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    5.5990   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    5.6797   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    4.6055   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146    3.4157    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    3.3231   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    4.4225   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    4.3384   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    2.0813    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    1.0787    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    1.0758    1.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1331   -0.2190    1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.1285    2.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2621   -2.1342    1.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -3.4433    1.9601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6512   -4.3767    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -3.9148    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -3.2785    2.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6908   -4.3507    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.8630    2.4421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8371   -1.8663    1.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.3140    3.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4043   -0.6546    4.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    1.1246    2.9988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7824    1.6639    3.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    2.7802    2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    2.2558    0.9576 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3108    1.7363   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    8.2982   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    8.4715   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    7.5786   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    6.5653   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    4.7076    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    4.0942   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924    5.2762   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    3.5757   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    1.9683   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    0.1911    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -4.0102    3.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -4.4153    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -5.3946    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -3.2448   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -3.9156   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -4.9274    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -3.2846    3.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -4.4048    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -4.1465    3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -5.3367    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -1.4199    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -1.2677    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -0.4605    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    0.0131    5.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -0.5541    4.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -1.6776    5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    1.8070    3.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    2.0336    4.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    0.9153    3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    3.0598    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    3.6654    2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    1.2954   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    2.5337   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    0.9792    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 19  1  0
  3  4  2  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 12 25  1  0
 19 16  1  0
  4  5  1  0
  5  6  2  0
 25 23  1  0
 23 14  1  0
 14 13  1  6
 12 13  1  6
  7  8  2  0
 16 17  1  1
 16 15  1  0
 19 20  1  0
 14 15  1  0
 21 22  1  0
  7  6  1  0
 23 24  1  0
  6 28  1  0
 28 29  1  6
 14 21  1  0
  8  9  1  0
  3  2  1  0
 11 10  2  0
  2  1  1  0
 10  7  1  0
 11 12  1  0
 12 28  1  0
 16 18  1  0
  8  3  1  0
 25 56  1  1
 21 50  1  1
 19 46  1  1
  4 33  1  0
  5 34  1  0
 11 39  1  0
 10 38  1  0
 27 59  1  0
 27 60  1  0
 26 57  1  0
 26 58  1  0
 23 52  1  1
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 51  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
M  END


  Mrv1652306192120293D          

 63 67  0  0  0  0            999 V2000
   -1.7828    7.7923   -1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    6.6093   -1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    5.5990   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    5.6797   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    4.6055   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146    3.4157    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    3.3231   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    4.4225   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    4.3384   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    2.0813    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    1.0787    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    1.0758    1.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1331   -0.2190    1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.1285    2.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2621   -2.1342    1.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -3.4433    1.9601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6512   -4.3767    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -3.9148    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -3.2785    2.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6908   -4.3507    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.8630    2.4421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8371   -1.8663    1.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.3140    3.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4043   -0.6546    4.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    1.1246    2.9988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7824    1.6639    3.2774 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9174    2.7802    2.2572 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2356    2.2558    0.9576 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3108    1.7363   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    8.2982   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    8.4715   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    7.5786   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    6.5653   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    4.7076    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    4.0942   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924    5.2762   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    3.5757   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    1.9683   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    0.1911    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -4.0102    3.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -4.4153    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -5.3946    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -3.2448   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -3.9156   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -4.9274    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -3.2846    3.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -4.4048    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -4.1465    3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -5.3367    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -1.4199    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -1.2677    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -0.4605    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    0.0131    5.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -0.5541    4.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -1.6776    5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    1.8070    3.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    2.0336    4.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    0.9153    3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    3.0598    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    3.6654    2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    1.2954   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    2.5337   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    0.9792    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 19  1  0  0  0  0
  3  4  2  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 12 25  1  0  0  0  0
 19 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 25 23  1  0  0  0  0
 23 14  1  0  0  0  0
 14 13  1  6  0  0  0
 12 13  1  6  0  0  0
  7  8  2  0  0  0  0
 16 17  1  1  0  0  0
 16 15  1  0  0  0  0
 19 20  1  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  0  0  0  0
  7  6  1  0  0  0  0
 23 24  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  6  0  0  0
 14 21  1  0  0  0  0
  8  9  1  0  0  0  0
  3  2  1  0  0  0  0
 11 10  2  0  0  0  0
  2  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 16 18  1  0  0  0  0
  8  3  1  0  0  0  0
 25 56  1  1  0  0  0
 21 50  1  1  0  0  0
 19 46  1  1  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
 11 39  1  0  0  0  0
 10 38  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 23 52  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 51  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026653

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(C([H])([H])[H])C(O[C@]11O[C@]23C([H])=C([H])C4=C(C(OC([H])([H])[H])=C([H])C([H])=C4[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O4/c1-14-17-10-13-24-18(11-12-23(24,6)19(17)8-9-20(14)27-7)15(2)25(29-24)21(26)16(3)22(4,5)28-25/h8-10,13,15-16,18,21,26H,11-12H2,1-7H3/t15-,16-,18+,21+,23+,24-,25+/m0/s1

> <INCHI_KEY>
XANOSTKMMIEIMI-XJOOGWOKSA-N

> <FORMULA>
C25H34O4

> <MOLECULAR_WEIGHT>
398.543

> <EXACT_MASS>
398.245709575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.443758850550154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,3R,4S,10'R,13'R,14'S)-6'-methoxy-4,5,5,5',10',14'-hexamethyl-16'-oxaspiro[oxolane-2,15'-tetracyclo[8.6.0.0^{1,13}.0^{4,9}]hexadecane]-2',4',6',8'-tetraen-3-ol

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.086537437333334

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.95878142568089

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916290044071784

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
114.14540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,3R,4S,10'R,13'R,14'S)-6'-methoxy-4,5,5,5',10',14'-hexamethyl-16'-oxaspiro[oxolane-2,15'-tetracyclo[8.6.0.0^{1,13}.0^{4,9}]hexadecane]-2',4',6',8'-tetraen-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
   -1.7828    7.7923   -1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    6.6093   -1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    5.5990   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    5.6797   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    4.6055   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146    3.4157    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    3.3231   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    4.4225   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    4.3384   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    2.0813    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    1.0787    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    1.0758    1.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1331   -0.2190    1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.1285    2.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2621   -2.1342    1.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -3.4433    1.9601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6512   -4.3767    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -3.9148    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -3.2785    2.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6908   -4.3507    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.8630    2.4421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8371   -1.8663    1.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.3140    3.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4043   -0.6546    4.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    1.1246    2.9988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7824    1.6639    3.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    2.7802    2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    2.2558    0.9576 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3108    1.7363   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    8.2982   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    8.4715   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    7.5786   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    6.5653   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    4.7076    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    4.0942   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924    5.2762   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    3.5757   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    1.9683   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    0.1911    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -4.0102    3.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -4.4153    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -5.3946    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -3.2448   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -3.9156   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -4.9274    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -3.2846    3.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -4.4048    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -4.1465    3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -5.3367    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -1.4199    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -1.2677    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -0.4605    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    0.0131    5.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -0.5541    4.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -1.6776    5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    1.8070    3.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    2.0336    4.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    0.9153    3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    3.0598    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    3.6654    2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    1.2954   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    2.5337   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    0.9792    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 19  1  0
  3  4  2  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 12 25  1  0
 19 16  1  0
  4  5  1  0
  5  6  2  0
 25 23  1  0
 23 14  1  0
 14 13  1  6
 12 13  1  6
  7  8  2  0
 16 17  1  1
 16 15  1  0
 19 20  1  0
 14 15  1  0
 21 22  1  0
  7  6  1  0
 23 24  1  0
  6 28  1  0
 28 29  1  6
 14 21  1  0
  8  9  1  0
  3  2  1  0
 11 10  2  0
  2  1  1  0
 10  7  1  0
 11 12  1  0
 12 28  1  0
 16 18  1  0
  8  3  1  0
 25 56  1  1
 21 50  1  1
 19 46  1  1
  4 33  1  0
  5 34  1  0
 11 39  1  0
 10 38  1  0
 27 59  1  0
 27 60  1  0
 26 57  1  0
 26 58  1  0
 23 52  1  1
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 51  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.783   7.792  -1.941  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.494   6.609  -1.602  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.802   5.599  -0.985  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.455   5.680  -0.637  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.177   4.606  -0.014  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.515   3.416   0.280  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.878   3.323  -0.069  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.528   4.423  -0.698  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.991   4.338  -1.073  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.607   2.081   0.216  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.075   1.079   0.921  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.682   1.076   1.469  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.133  -0.219   1.132  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.286  -1.129   2.249  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.262  -2.134   1.912  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.660  -3.443   1.960  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.651  -4.377   2.660  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.468  -3.915   0.514  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.628  -3.279   2.786  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.691  -4.351   2.587  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.061  -1.863   2.442  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.837  -1.866   1.234  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.865  -0.314   3.421  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.404  -0.655   4.830  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.617   1.125   2.999  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.782   1.664   3.277  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.917   2.780   2.257  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.236   2.256   0.958  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.311   1.736  -0.025  0.00  0.00           C+0
HETATM   30  H   UNK     0      -1.409   8.298  -1.044  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.482   8.472  -2.438  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.972   7.579  -2.644  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.138   6.565  -0.837  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.230   4.708   0.240  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.595   4.094  -0.193  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.392   5.276  -1.468  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.137   3.576  -1.845  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.620   1.968  -0.155  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.681   0.191   1.091  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.892  -4.010   3.665  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.602  -4.415   2.117  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.258  -5.395   2.746  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.182  -3.245  -0.055  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.428  -3.916  -0.017  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.056  -4.927   0.466  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.358  -3.285   3.850  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.047  -4.405   1.554  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.558  -4.146   3.224  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.301  -5.337   2.860  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.698  -1.420   3.210  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.361  -1.268   0.619  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.956  -0.461   3.426  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.883   0.013   5.555  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.676  -0.554   4.961  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.688  -1.678   5.094  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.363   1.807   3.426  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.885   2.034   4.302  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.563   0.915   3.111  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.966   3.060   2.108  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.399   3.665   2.650  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.849   1.295  -0.916  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.980   2.534  -0.367  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.950   0.979   0.441  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3    4    2    8                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6   34                                                  
CONECT    6    5    7   28                                                  
CONECT    7    8    6   10                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   35   36   37                                             
CONECT   10   11    7   38                                                  
CONECT   11   10   12   39                                                  
CONECT   12   25   13   11   28                                             
CONECT   13   14   12                                                       
CONECT   14   23   13   15   21                                             
CONECT   15   16   14                                                       
CONECT   16   19   17   15   18                                             
CONECT   17   16   40   41   42                                             
CONECT   18   16   43   44   45                                             
CONECT   19   21   16   20   46                                             
CONECT   20   19   47   48   49                                             
CONECT   21   19   22   14   50                                             
CONECT   22   21   51                                                       
CONECT   23   25   14   24   52                                             
CONECT   24   23   53   54   55                                             
CONECT   25   26   12   23   56                                             
CONECT   26   27   25   57   58                                             
CONECT   27   28   26   59   60                                             
CONECT   28   27    6   29   12                                             
CONECT   29   28   61   62   63                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  134    0
END

RDKit          3D

63 67  0  0  0  0  0  0  0  0999 V2000
   -1.7828    7.7923   -1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    6.6093   -1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    5.5990   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    5.6797   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    4.6055   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146    3.4157    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    3.3231   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    4.4225   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    4.3384   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    2.0813    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    1.0787    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    1.0758    1.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1331   -0.2190    1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.1285    2.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2621   -2.1342    1.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -3.4433    1.9601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6512   -4.3767    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -3.9148    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -3.2785    2.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6908   -4.3507    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.8630    2.4421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8371   -1.8663    1.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.3140    3.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4043   -0.6546    4.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    1.1246    2.9988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7824    1.6639    3.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    2.7802    2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    2.2558    0.9576 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3108    1.7363   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    8.2982   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    8.4715   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    7.5786   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    6.5653   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    4.7076    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    4.0942   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924    5.2762   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    3.5757   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    1.9683   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    0.1911    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -4.0102    3.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -4.4153    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -5.3946    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -3.2448   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -3.9156   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -4.9274    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -3.2846    3.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -4.4048    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -4.1465    3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -5.3367    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -1.4199    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -1.2677    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -0.4605    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    0.0131    5.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -0.5541    4.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -1.6776    5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    1.8070    3.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    2.0336    4.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    0.9153    3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    3.0598    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    3.6654    2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    1.2954   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    2.5337   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    0.9792    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 19  1  0
  3  4  2  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 12 25  1  0
 19 16  1  0
  4  5  1  0
  5  6  2  0
 25 23  1  0
 23 14  1  0
 14 13  1  6
 12 13  1  6
  7  8  2  0
 16 17  1  1
 16 15  1  0
 19 20  1  0
 14 15  1  0
 21 22  1  0
  7  6  1  0
 23 24  1  0
  6 28  1  0
 28 29  1  6
 14 21  1  0
  8  9  1  0
  3  2  1  0
 11 10  2  0
  2  1  1  0
 10  7  1  0
 11 12  1  0
 12 28  1  0
 16 18  1  0
  8  3  1  0
 25 56  1  1
 21 50  1  1
 19 46  1  1
  4 33  1  0
  5 34  1  0
 11 39  1  0
 10 38  1  0
 27 59  1  0
 27 60  1  0
 26 57  1  0
 26 58  1  0
 23 52  1  1
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 22 51  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₄

Average Mass

398.5430 Da

Monoisotopic Mass

398.24571 Da

IUPAC Name

(1'S,2R,3R,4S,10'R,13'R,14'S)-6'-methoxy-4,5,5,5',10',14'-hexamethyl-16'-oxaspiro[oxolane-2,15'-tetracyclo[8.6.0.0^{1,13}.0^{4,9}]hexadecane]-2',4',6',8'-tetraen-3-ol

Traditional Name

(1'S,2R,3R,4S,10'R,13'R,14'S)-6'-methoxy-4,5,5,5',10',14'-hexamethyl-16'-oxaspiro[oxolane-2,15'-tetracyclo[8.6.0.0^{1,13}.0^{4,9}]hexadecane]-2',4',6',8'-tetraen-3-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]([H])(C([H])([H])[H])C(O[C@]11O[C@]23C([H])=C([H])C4=C(C(OC([H])([H])[H])=C([H])C([H])=C4[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H34O4/c1-14-17-10-13-24-18(11-12-23(24,6)19(17)8-9-20(14)27-7)15(2)25(29-24)21(26)16(3)22(4,5)28-25/h8-10,13,15-16,18,21,26H,11-12H2,1-7H3/t15-,16-,18+,21+,23+,24-,25+/m0/s1

InChI Key

XANOSTKMMIEIMI-XJOOGWOKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Agaricus blazei	JEOL database	Hirotani, M., et al, Tetrahedron Lett. 44, 7975 (2003)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.95	ALOGPS
logP	5.09	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.96	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	114.15 m³·mol⁻¹	ChemAxon
Polarizability	45.44 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

8425773

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10250287

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hirotani, M., et al. (2003). Hirotani, M., et al, Tetrahedron Lett. 44, 7975 (2003). Tetrahedron Lett.

Showing NP-Card for Agariblazeispirol A (NP0026653)

MOL for NP0026653 (Agariblazeispirol A)

3D MOL for NP0026653 (Agariblazeispirol A)

3D SDF for NP0026653 (Agariblazeispirol A)

3D-SDF for NP0026653 (Agariblazeispirol A)

PDB for NP0026653 (Agariblazeispirol A)

3D PDB for NP0026653 (Agariblazeispirol A)

SMILES for NP0026653 (Agariblazeispirol A)

INCHI for NP0026653 (Agariblazeispirol A)

Structure for NP0026653 (Agariblazeispirol A)

3D Structure for NP0026653 (Agariblazeispirol A)