NP-MRD: Showing NP-Card for fissistigmatin D (NP0029827)

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Record Information

Version

2.0

Created at

2021-06-19 21:21:11 UTC

Updated at

2021-06-29 23:57:26 UTC

NP-MRD ID

NP0029827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fissistigmatin D

Provided By

JEOL Database JEOL Logo

Description

fissistigmatin D is found in Fissistigma bracteolatum. fissistigmatin D was first documented in 2000 (Porzel, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123213D          

 80 85  0  0  0  0            999 V2000
   -5.7736   -4.0306   -1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172   -4.3866   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -3.6098   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -4.3098    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -3.6434    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -4.2608    1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -5.6756    1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -2.2492    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -1.5461    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095   -2.2165   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -1.4913   -0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316   -1.1480    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -0.1661    0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    0.4908    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    1.8669    1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359    2.3663    2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    3.6714    3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    4.4913    2.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    4.0065    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729    2.7015    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -0.0720    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -1.4596    1.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5302   -1.4214   -0.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0271   -0.6053   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911   -2.8448   -0.5237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2015   -2.7060   -1.2823 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9385   -1.5234   -0.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9608   -0.9713    0.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1610    0.5138    0.6474 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5200    1.0360    1.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6573    0.1420    1.4518 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1966   -0.6396    0.2601 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3748   -1.8803   -0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4194   -2.9669    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -2.4281   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    1.2619    1.9802 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8101    2.6827    2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    0.5601    3.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5888   -3.3136   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2021   -4.9373   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222   -3.6477   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -5.3863    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -5.9818    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -5.9951    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -6.1652    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4217   -2.0440    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8814   -0.5864    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145   -0.5086    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    1.7388    3.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    4.0447    4.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813    5.5061    2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    4.6415    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185    2.3396   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    0.4668    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -1.9333    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -1.0779   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.5223   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    0.4182   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -3.5085    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -3.2980   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -3.6485   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -2.4774   -2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.7656   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -1.4931    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    1.0693   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    1.8889    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -0.5366    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.7857    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184   -0.9662    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    0.0265   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -3.9056    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578   -3.2072    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -2.6768    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562   -2.6653   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    3.2744    2.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    3.1762    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    2.6996    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    0.7288    3.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    0.9620    3.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187   -0.5204    3.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 15 16  2  0  0  0  0
 28 23  1  0  0  0  0
 16 17  1  0  0  0  0
 27 28  1  0  0  0  0
 17 18  2  0  0  0  0
 28 29  1  0  0  0  0
 18 19  1  0  0  0  0
  9 13  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 15  1  0  0  0  0
  8 22  1  0  0  0  0
  5  6  1  0  0  0  0
 22 21  1  0  0  0  0
  6  7  1  0  0  0  0
 21 14  2  0  0  0  0
  3  2  1  0  0  0  0
 14 13  1  0  0  0  0
  2  1  1  0  0  0  0
 23 25  1  0  0  0  0
 10 11  1  0  0  0  0
 27 33  1  0  0  0  0
 11 12  1  0  0  0  0
 22 23  1  0  0  0  0
 30 29  1  0  0  0  0
 30 36  1  0  0  0  0
 29 36  1  0  0  0  0
  8  9  2  0  0  0  0
 25 26  1  0  0  0  0
  9 10  1  0  0  0  0
 33 32  1  0  0  0  0
 23 24  1  6  0  0  0
 10  3  2  0  0  0  0
 33 35  1  6  0  0  0
 26 27  1  0  0  0  0
 36 37  1  1  0  0  0
  3  4  1  0  0  0  0
 36 38  1  0  0  0  0
 30 31  1  0  0  0  0
 28 64  1  1  0  0  0
  4  5  2  0  0  0  0
 33 34  1  0  0  0  0
  5  8  1  0  0  0  0
 27 63  1  6  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
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 31 68  1  0  0  0  0
 22 55  1  1  0  0  0
 21 54  1  0  0  0  0
  4 42  1  0  0  0  0
 16 49  1  0  0  0  0
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 19 52  1  0  0  0  0
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  7 43  1  0  0  0  0
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  1 39  1  0  0  0  0
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 34 71  1  0  0  0  0
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M  END

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
   -5.7736   -4.0306   -1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172   -4.3866   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -3.6098   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -4.3098    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -3.6434    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -4.2608    1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -5.6756    1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -2.2492    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -1.5461    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095   -2.2165   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -1.4913   -0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316   -1.1480    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -0.1661    0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    0.4908    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    1.8669    1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359    2.3663    2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    3.6714    3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    4.4913    2.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0729    2.7015    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -0.0720    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -1.4596    1.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8101    2.6827    2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7563   -3.6485   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -2.4774   -2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.7656   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -1.4931    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    1.0693   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    1.8889    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -0.5366    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.7857    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184   -0.9662    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    0.0265   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -3.9056    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578   -3.2072    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -2.6768    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562   -2.6653   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    3.2744    2.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    3.1762    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0541    0.9620    3.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187   -0.5204    3.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 15 16  2  0
 28 23  1  0
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 34 71  1  0
 34 72  1  0
 34 73  1  0
M  END


  Mrv1652306192123213D          

 80 85  0  0  0  0            999 V2000
   -5.7736   -4.0306   -1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172   -4.3866   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -3.6098   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -4.3098    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -3.6434    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -4.2608    1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -5.6756    1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -2.2492    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -1.5461    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095   -2.2165   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -1.4913   -0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316   -1.1480    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -0.1661    0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5548   -1.4596    1.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5302   -1.4214   -0.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0271   -0.6053   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911   -2.8448   -0.5237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2015   -2.7060   -1.2823 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9385   -1.5234   -0.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9608   -0.9713    0.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1610    0.5138    0.6474 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5200    1.0360    1.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6573    0.1420    1.4518 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1966   -0.6396    0.2601 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3748   -1.8803   -0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4194   -2.9669    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -2.4281   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    1.2619    1.9802 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8101    2.6827    2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    0.5601    3.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5888   -3.3136   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2021   -4.9373   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222   -3.6477   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7563   -3.6485   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1508   -1.4931    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8936    1.8889    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -0.5366    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2184   -0.9662    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    0.0265   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3134    0.7288    3.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    0.9620    3.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 71  1  0  0  0  0
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 34 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@]3([H])[C@]1([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]1([H])C([H])=C(OC3=C1C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C3OC([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O5/c1-31(2)20-14-16-33(4,34)21-13-15-32(3,28(21)27(20)31)22-17-23(19-11-9-8-10-12-19)38-30-26(22)24(35-5)18-25(36-6)29(30)37-7/h8-12,17-18,20-22,27-28,34H,13-16H2,1-7H3/t20-,21-,22-,27-,28-,32-,33-/m0/s1

> <INCHI_KEY>
GXWNQBCADHTSHS-MSFKLTPNSA-N

> <FORMULA>
C33H42O5

> <MOLECULAR_WEIGHT>
518.694

> <EXACT_MASS>
518.303224452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.425898156192886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1aS,4S,4aS,7R,7aR,7bS)-1,1,4,7-tetramethyl-7-[(4R)-5,7,8-trimethoxy-2-phenyl-4H-chromen-4-yl]-decahydro-1H-cyclopropa[e]azulen-4-ol

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
5.691706911666667

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5137253043307585

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
150.21710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1aS,4S,4aS,7R,7aR,7bS)-1,1,4,7-tetramethyl-7-[(4R)-5,7,8-trimethoxy-2-phenyl-4H-chromen-4-yl]-octahydrocyclopropa[e]azulen-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
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   -5.2172   -4.3866   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -3.6098   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9250   -3.6434    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -4.2608    1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -5.6756    1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9494   -1.5461    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095   -2.2165   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5302   -1.4214   -0.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0271   -0.6053   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911   -2.8448   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5200    1.0360    1.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6573    0.1420    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -0.6396    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -1.8803   -0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4194   -2.9669    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -2.4281   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8101    2.6827    2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    0.5601    3.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2021   -4.9373   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222   -3.6477   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9163    1.7388    3.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    4.0447    4.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813    5.5061    2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    4.6415    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185    2.3396   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    0.4668    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -1.9333    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -1.0779   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.5223   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    0.4182   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -3.5085    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -3.2980   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -3.6485   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -2.4774   -2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.7656   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -1.4931    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    1.0693   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    1.8889    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -0.5366    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.7857    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184   -0.9662    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    0.0265   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -3.9056    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578   -3.2072    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -2.6768    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562   -2.6653   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    3.2744    2.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    3.1762    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    2.6996    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    0.7288    3.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    0.9620    3.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187   -0.5204    3.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 15 16  2  0
 28 23  1  0
 16 17  1  0
 27 28  1  0
 17 18  2  0
 28 29  1  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
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 14 15  1  0
  8 22  1  0
  5  6  1  0
 22 21  1  0
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 21 14  2  0
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 14 13  1  0
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 23 25  1  0
 10 11  1  0
 27 33  1  0
 11 12  1  0
 22 23  1  0
 30 29  1  0
 30 36  1  0
 29 36  1  0
  8  9  2  0
 25 26  1  0
  9 10  1  0
 33 32  1  0
 23 24  1  6
 10  3  2  0
 33 35  1  6
 26 27  1  0
 36 37  1  1
  3  4  1  0
 36 38  1  0
 30 31  1  0
 28 64  1  1
  4  5  2  0
 33 34  1  0
  5  8  1  0
 27 63  1  6
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 26 61  1  0
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 31 67  1  0
 31 68  1  0
 22 55  1  1
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  4 42  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 12 46  1  0
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 12 48  1  0
 29 65  1  6
 30 66  1  6
 24 56  1  0
 24 57  1  0
 24 58  1  0
 35 74  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 34 71  1  0
 34 72  1  0
 34 73  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      -5.774  -4.031  -1.676  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.217  -4.387  -0.411  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.154  -3.610  -0.029  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.083  -4.310   0.535  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.925  -3.643   0.957  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.862  -4.261   1.561  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.909  -5.676   1.698  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.823  -2.249   0.791  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.949  -1.546   0.323  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.109  -2.216  -0.085  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.183  -1.491  -0.537  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.032  -1.148   0.561  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.980  -0.166   0.307  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.105   0.491   1.159  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.498   1.867   1.510  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.336   2.366   2.811  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.721   3.671   3.128  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.280   4.491   2.151  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.458   4.006   0.857  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.073   2.701   0.540  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.957  -0.072   1.570  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.555  -1.460   1.126  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.530  -1.421  -0.032  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.027  -0.605  -1.255  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.891  -2.845  -0.524  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.201  -2.706  -1.282  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.938  -1.523  -0.623  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.961  -0.971   0.465  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.161   0.514   0.647  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.520   1.036   1.068  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.657   0.142   1.452  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.197  -0.640   0.260  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.375  -1.880  -0.154  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.419  -2.967   0.933  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.051  -2.428  -1.306  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.328   1.262   1.980  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.810   2.683   2.048  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.277   0.560   3.317  0.00  0.00           C+0
HETATM   39  H   UNK     0      -6.589  -3.314  -1.544  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.202  -4.937  -2.114  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.022  -3.648  -2.376  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.185  -5.386   0.627  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.732  -5.982   2.351  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.026  -5.995   2.170  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.971  -6.165   0.721  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.422  -2.044   1.056  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.881  -0.586   0.162  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.515  -0.509   1.284  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.916   1.739   3.594  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.589   4.045   4.141  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.581   5.506   2.398  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.898   4.641   0.093  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.219   2.340  -0.476  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.279   0.467   2.214  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.105  -1.933   2.010  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.851  -1.078  -1.708  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.780  -0.522  -2.044  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.250   0.418  -0.988  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.075  -3.509   0.328  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.119  -3.298  -1.153  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.756  -3.648  -1.271  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.006  -2.477  -2.337  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.053  -0.766  -1.413  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.151  -1.493   1.406  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.713   1.069  -0.173  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.894   1.889   0.505  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.412  -0.537   2.271  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.460   0.786   1.834  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.218  -0.966   0.499  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.311   0.027  -0.606  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.979  -3.906   0.581  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.458  -3.207   1.191  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.908  -2.677   1.853  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.956  -2.665  -1.040  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.420   3.274   2.739  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.834   3.176   1.071  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.776   2.700   2.404  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.313   0.729   3.809  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.054   0.962   3.976  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.419  -0.520   3.253  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1                                                       
CONECT    3    2   10    4                                                  
CONECT    4    3    5   42                                                  
CONECT    5    6    4    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6   43   44   45                                             
CONECT    8   22    9    5                                                  
CONECT    9   13    8   10                                                  
CONECT   10   11    9    3                                                  
CONECT   11   10   12                                                       
CONECT   12   11   46   47   48                                             
CONECT   13    9   14                                                       
CONECT   14   15   21   13                                                  
CONECT   15   16   20   14                                                  
CONECT   16   15   17   49                                                  
CONECT   17   16   18   50                                                  
CONECT   18   17   19   51                                                  
CONECT   19   18   20   52                                                  
CONECT   20   19   15   53                                                  
CONECT   21   22   14   54                                                  
CONECT   22    8   21   23   55                                             
CONECT   23   28   25   22   24                                             
CONECT   24   23   56   57   58                                             
CONECT   25   23   26   59   60                                             
CONECT   26   25   27   61   62                                             
CONECT   27   28   33   26   63                                             
CONECT   28   23   27   29   64                                             
CONECT   29   28   30   36   65                                             
CONECT   30   29   36   31   66                                             
CONECT   31   32   30   67   68                                             
CONECT   32   31   33   69   70                                             
CONECT   33   27   32   35   34                                             
CONECT   34   33   71   72   73                                             
CONECT   35   33   74                                                       
CONECT   36   30   29   37   38                                             
CONECT   37   36   75   76   77                                             
CONECT   38   36   78   79   80                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
   -5.7736   -4.0306   -1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172   -4.3866   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -3.6098   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -4.3098    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -3.6434    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -4.2608    1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -5.6756    1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -2.2492    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -1.5461    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095   -2.2165   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -1.4913   -0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316   -1.1480    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -0.1661    0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    0.4908    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    1.8669    1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₅

Average Mass

518.6940 Da

Monoisotopic Mass

518.30322 Da

IUPAC Name

(1aS,4S,4aS,7R,7aR,7bS)-1,1,4,7-tetramethyl-7-[(4R)-5,7,8-trimethoxy-2-phenyl-4H-chromen-4-yl]-decahydro-1H-cyclopropa[e]azulen-4-ol

Traditional Name

(1aS,4S,4aS,7R,7aR,7bS)-1,1,4,7-tetramethyl-7-[(4R)-5,7,8-trimethoxy-2-phenyl-4H-chromen-4-yl]-octahydrocyclopropa[e]azulen-4-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@]3([H])[C@]1([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]1([H])C([H])=C(OC3=C1C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C3OC([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H42O5/c1-31(2)20-14-16-33(4,34)21-13-15-32(3,28(21)27(20)31)22-17-23(19-11-9-8-10-12-19)38-30-26(22)24(35-5)18-25(36-6)29(30)37-7/h8-12,17-18,20-22,27-28,34H,13-16H2,1-7H3/t20-,21-,22-,27-,28-,32-,33-/m0/s1

InChI Key

GXWNQBCADHTSHS-MSFKLTPNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fissistigma bracteolatum	JEOL database	Porzel, A., et al, Tetrahedron 56, 865 (2000)

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	6.26	ALOGPS
logP	5.69	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	150.22 m³·mol⁻¹	ChemAxon
Polarizability	59.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Porzel, A., et al. (2000). Porzel, A., et al, Tetrahedron 56, 865 (2000). Tetrahedron.

Showing NP-Card for fissistigmatin D (NP0029827)

MOL for NP0029827 (fissistigmatin D)

3D MOL for NP0029827 (fissistigmatin D)

3D SDF for NP0029827 (fissistigmatin D)

3D-SDF for NP0029827 (fissistigmatin D)

PDB for NP0029827 (fissistigmatin D)

3D PDB for NP0029827 (fissistigmatin D)

SMILES for NP0029827 (fissistigmatin D)

INCHI for NP0029827 (fissistigmatin D)

Structure for NP0029827 (fissistigmatin D)

3D Structure for NP0029827 (fissistigmatin D)