NP-MRD: Showing NP-Card for lancifonin A (NP0043112)

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Record Information

Version

1.0

Created at

2021-06-21 00:36:21 UTC

Updated at

2021-06-30 00:18:36 UTC

NP-MRD ID

NP0043112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lancifonin A

Provided By

JEOL Database JEOL Logo

Description

(1S,2R,6R,9S,11S,12R,14S,16S,19R)-1,14-dihydroxy-8,8,16-trimethyl-16-[(2R)-2-{[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}propanoyl]-3,7,20,21-tetraoxahexacyclo[9.8.1.1¹⁴,¹⁹.0²,⁶.0²,⁹.0¹²,¹⁹]Henicosane-4,13-dione belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. lancifonin A is found in Schisandra lancifolia. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (1S,2R,6R,9S,11S,12R,14S,16S,19R)-1,14-dihydroxy-8,8,16-trimethyl-16-[(2R)-2-{[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}propanoyl]-3,7,20,21-tetraoxahexacyclo[9.8.1.1¹⁴,¹⁹.0²,⁶.0²,⁹.0¹²,¹⁹]Henicosane-4,13-dione (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102363D          

 74 80  0  0  0  0            999 V2000
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   -0.2468   -1.5343    3.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7926   -2.3102    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -2.8550    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -3.3123   -0.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9400   -4.8178   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -2.5605   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0090    1.2204    0.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5124   -1.7853   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2102   -3.4849   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3237    2.6018   -3.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    3.3803   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    1.8386   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    0.6975   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105    2.2826   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
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  6  7  1  0  0  0  0
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  6  5  1  0  0  0  0
 21 14  1  0  0  0  0
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 14 13  1  6  0  0  0
 13 12  1  0  0  0  0
 12 10  1  0  0  0  0
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  3  2  2  0  0  0  0
  2 39  1  0  0  0  0
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M  END

     RDKit          3D

 74 80  0  0  0  0  0  0  0  0999 V2000
    0.9654   -1.0665    4.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -1.5343    3.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9400   -4.8178   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -2.5605   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1939   -0.5360   -1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3809   -0.4339   -2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -0.5845   -3.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    0.7342   -3.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0629    2.1257   -2.8950 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8507   -1.1520    3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.0169    4.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -1.6605    5.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4736   -3.0019    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9826   -5.0701   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2102   -3.4849   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3237    2.6018   -3.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    3.3803   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    1.8386   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    0.6975   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105    2.2826   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    3.8847   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    3.4668    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763    2.0842    2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    1.1698    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.6849    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    4.2695   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    3.9669    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    3.8376    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.6049   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 34  1  0
 35 36  1  1
 35 14  1  0
 22 61  1  6
 34 33  1  1
 29 71  1  6
 33 31  1  0
 10 11  1  0
 31 30  1  0
 31 32  2  0
 30 29  1  0
 25 26  1  6
 25 27  1  0
 24 23  1  0
 24 64  1  6
 29 28  1  0
 14 15  1  0
 28 25  1  0
 16 17  1  1
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 25 24  1  0
 19 20  2  0
 29 34  1  0
 35 37  1  0
 22 37  1  0
 34 35  1  0
 10  8  1  1
 21 22  1  0
  8  6  1  0
 16 19  1  0
  6  7  1  0
 19 21  1  0
  6  5  1  0
 21 14  1  0
  5  4  2  0
  4  3  1  0
 14 13  1  6
 13 12  1  0
 12 10  1  0
 10 18  1  0
  3  2  2  0
  2 39  1  0
 39 38  1  0
 38  4  1  0
 16 18  1  0
  2  1  1  0
 23 22  1  0
 39 40  2  0
 21 60  1  6
  8  9  2  0
 23 62  1  0
 23 63  1  0
 30 72  1  0
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 13 55  1  0
 13 56  1  0
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 18 58  1  0
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 27 69  1  0
 27 70  1  0
 17 57  1  0
  6 46  1  1
  7 47  1  0
  7 48  1  0
  7 49  1  0
  5 45  1  0
  3 44  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END


  Mrv1652306212102363D          

 74 80  0  0  0  0            999 V2000
    0.9654   -1.0665    4.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -1.5343    3.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -2.0097    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -2.3102    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -2.8550    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -3.3123   -0.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9400   -4.8178   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -2.5605   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -2.1588   -1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -2.4045   -2.7540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0603   -3.5674   -3.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -1.0860   -3.4701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9283    0.2233   -2.6640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5624    0.5598   -2.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1939   -0.5360   -1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.4045   -1.8916 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6211   -1.9767   -0.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -2.5173   -2.6406 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3809   -0.4339   -2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -0.5845   -3.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    0.7342   -3.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0629    2.1257   -2.8950 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2178    2.3006   -1.9035 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9128    1.7699   -0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7153    2.4719    0.6393 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0717    3.0483    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    1.5442    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    3.5632    1.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    3.4360    0.5216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4556    3.4438    1.6336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6117    1.9851    1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    1.5120    2.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    1.2204    0.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    2.0559   -0.1031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5384    1.9474   -1.2943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8264    2.3643   -0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    2.8261   -2.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144   -1.9833    3.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790   -1.5339    4.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -1.2184    5.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507   -1.1520    3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.0169    4.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -1.6605    5.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652   -2.1323    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -3.0019    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -3.0967   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -5.0701   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -5.3532    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -5.2093   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -4.5398   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -3.6015   -3.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -3.4621   -4.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -1.1793   -3.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -0.9786   -4.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    1.0454   -3.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    0.1608   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.7853   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -2.5896   -3.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -3.4849   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    0.6561   -4.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    2.6018   -3.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    3.3803   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    1.8386   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    0.6975   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105    2.2826   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    3.8847   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    3.4668    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763    2.0842    2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    1.1698    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.6849    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    4.2695   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    3.9669    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    3.8376    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.6049   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 34  1  0  0  0  0
 35 36  1  1  0  0  0
 35 14  1  0  0  0  0
 22 61  1  6  0  0  0
 34 33  1  1  0  0  0
 29 71  1  6  0  0  0
 33 31  1  0  0  0  0
 10 11  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  2  0  0  0  0
 30 29  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 24 23  1  0  0  0  0
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 29 28  1  0  0  0  0
 14 15  1  0  0  0  0
 28 25  1  0  0  0  0
 16 17  1  1  0  0  0
 16 15  1  0  0  0  0
 25 24  1  0  0  0  0
 19 20  2  0  0  0  0
 29 34  1  0  0  0  0
 35 37  1  0  0  0  0
 22 37  1  0  0  0  0
 34 35  1  0  0  0  0
 10  8  1  1  0  0  0
 21 22  1  0  0  0  0
  8  6  1  0  0  0  0
 16 19  1  0  0  0  0
  6  7  1  0  0  0  0
 19 21  1  0  0  0  0
  6  5  1  0  0  0  0
 21 14  1  0  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
 14 13  1  6  0  0  0
 13 12  1  0  0  0  0
 12 10  1  0  0  0  0
 10 18  1  0  0  0  0
  3  2  2  0  0  0  0
  2 39  1  0  0  0  0
 39 38  1  0  0  0  0
 38  4  1  0  0  0  0
 16 18  1  0  0  0  0
  2  1  1  0  0  0  0
 23 22  1  0  0  0  0
 39 40  2  0  0  0  0
 21 60  1  6  0  0  0
  8  9  2  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 13 55  1  0  0  0  0
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 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 36 74  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 26 65  1  0  0  0  0
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 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 17 57  1  0  0  0  0
  6 46  1  1  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  5 45  1  0  0  0  0
  3 44  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12O[C@]3(C([H])([H])C([H])([H])[C@@](C(=O)[C@@]([H])(C(\[H])=C4\OC(=O)C(=C4[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H])[C@]([H])(C2=O)[C@@]1([H])O[C@]3(O[H])[C@]23OC(=O)C([H])([H])[C@@]2([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O11/c1-13(8-15-9-14(2)23(33)36-15)21(31)25(5)6-7-26-20(22(32)27(34,12-25)40-26)16-10-17-24(3,4)38-18-11-19(30)39-28(17,18)29(26,35)37-16/h8-9,13,16-18,20,34-35H,6-7,10-12H2,1-5H3/b15-8+/t13-,16+,17+,18-,20+,25+,26-,27+,28-,29+/m1/s1

> <INCHI_KEY>
BJXLGPZZSAECJW-MAIZYXLRSA-N

> <FORMULA>
C29H34O11

> <MOLECULAR_WEIGHT>
558.58

> <EXACT_MASS>
558.210111915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.8099771457355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6R,9S,11S,12R,14S,16S,19R)-1,14-dihydroxy-8,8,16-trimethyl-16-[(2R)-2-{[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}propanoyl]-3,7,20,21-tetraoxahexacyclo[9.8.1.1^{14,19}.0^{2,6}.0^{2,9}.0^{12,19}]henicosane-4,13-dione

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
2.5735171763333304

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.207398577901413

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.221163544028157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.867870770568841

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
135.45420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6R,9S,11S,12R,14S,16S,19R)-1,14-dihydroxy-8,8,16-trimethyl-16-[(2R)-2-{[(2E)-4-methyl-5-oxofuran-2-ylidene]methyl}propanoyl]-3,7,20,21-tetraoxahexacyclo[9.8.1.1^{14,19}.0^{2,6}.0^{2,9}.0^{12,19}]henicosane-4,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 80  0  0  0  0  0  0  0  0999 V2000
    0.9654   -1.0665    4.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -1.5343    3.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -2.0097    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -2.3102    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -2.8550    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -3.3123   -0.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9400   -4.8178   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -2.5605   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -2.1588   -1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -2.4045   -2.7540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0603   -3.5674   -3.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -1.0860   -3.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    0.2233   -2.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.5598   -2.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1939   -0.5360   -1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.4045   -1.8916 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6211   -1.9767   -0.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -2.5173   -2.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -0.4339   -2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -0.5845   -3.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    0.7342   -3.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0629    2.1257   -2.8950 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2178    2.3006   -1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    1.7699   -0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7153    2.4719    0.6393 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0717    3.0483    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    1.5442    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    3.5632    1.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    3.4360    0.5216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4556    3.4438    1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    1.9851    1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    1.5120    2.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    1.2204    0.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    2.0559   -0.1031 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8264    2.3643   -0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    2.8261   -2.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144   -1.9833    3.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790   -1.5339    4.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -1.2184    5.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507   -1.1520    3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.0169    4.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -1.6605    5.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652   -2.1323    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -3.0019    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -3.0967   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -5.0701   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -5.3532    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -5.2093   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -4.5398   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -3.6015   -3.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -3.4621   -4.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -1.1793   -3.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -0.9786   -4.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    1.0454   -3.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    0.1608   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.7853   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -2.5896   -3.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -3.4849   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    0.6561   -4.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    2.6018   -3.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    3.3803   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    1.8386   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    0.6975   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105    2.2826   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    3.8847   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    3.4668    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763    2.0842    2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    1.1698    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.6849    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    4.2695   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    3.9669    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    3.8376    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.6049   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 34  1  0
 35 36  1  1
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 22 61  1  6
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 22 37  1  0
 34 35  1  0
 10  8  1  1
 21 22  1  0
  8  6  1  0
 16 19  1  0
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  6  5  1  0
 21 14  1  0
  5  4  2  0
  4  3  1  0
 14 13  1  6
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 12 10  1  0
 10 18  1  0
  3  2  2  0
  2 39  1  0
 39 38  1  0
 38  4  1  0
 16 18  1  0
  2  1  1  0
 23 22  1  0
 39 40  2  0
 21 60  1  6
  8  9  2  0
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 30 72  1  0
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 13 55  1  0
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  1 42  1  0
  1 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.965  -1.067   4.246  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.247  -1.534   3.547  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.417  -2.010   2.318  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.793  -2.310   2.124  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.394  -2.855   1.059  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.747  -3.312  -0.229  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.940  -4.818  -0.385  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.371  -2.561  -1.421  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.541  -2.159  -1.368  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.586  -2.405  -2.754  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.060  -3.567  -3.663  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.006  -1.086  -3.470  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.928   0.223  -2.664  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.562   0.560  -2.040  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.194  -0.536  -1.190  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.691  -1.405  -1.892  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.621  -1.977  -0.995  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.047  -2.517  -2.641  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.381  -0.434  -2.841  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.514  -0.585  -3.281  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.512   0.734  -3.118  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.063   2.126  -2.895  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.218   2.301  -1.904  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.913   1.770  -0.482  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.715   2.472   0.639  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.072   3.048   0.218  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.965   1.544   1.841  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.886   3.563   1.087  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.560   3.436   0.522  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.456   3.444   1.634  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.612   1.985   1.921  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.230   1.512   2.860  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.009   1.220   0.974  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.456   2.056  -0.103  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.538   1.947  -1.294  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.826   2.364  -0.869  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.064   2.826  -2.330  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.514  -1.983   3.268  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.579  -1.534   4.165  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.808  -1.218   5.321  0.00  0.00           O+0
HETATM   41  H   UNK     0       1.851  -1.152   3.607  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.861  -0.017   4.538  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.143  -1.661   5.148  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.365  -2.132   1.585  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.474  -3.002   1.121  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.681  -3.097  -0.185  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.983  -5.070  -0.609  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.648  -5.353   0.526  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.324  -5.209  -1.199  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.732  -4.540  -3.284  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.154  -3.602  -3.732  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.665  -3.462  -4.680  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.049  -1.179  -3.803  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.423  -0.979  -4.394  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.244   1.045  -3.319  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.681   0.161  -1.871  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.512  -1.785  -1.346  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.375  -2.590  -3.654  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.210  -3.485  -2.189  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.101   0.656  -4.129  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.324   2.602  -3.846  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.404   3.380  -1.851  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.134   1.839  -2.287  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.129   0.698  -0.456  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.710   2.283  -0.234  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.965   3.885  -0.480  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.601   3.467   1.083  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.476   2.084   2.647  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.041   1.170   2.285  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.581   0.685   1.557  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.431   4.269  -0.175  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.100   3.967   2.525  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.420   3.838   1.303  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.254   1.605  -0.430  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3   39    1                                                  
CONECT    3    4    2   44                                                  
CONECT    4    5    3   38                                                  
CONECT    5    6    4   45                                                  
CONECT    6    8    7    5   46                                             
CONECT    7    6   47   48   49                                             
CONECT    8   10    6    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8   12   18                                             
CONECT   11   10   50   51   52                                             
CONECT   12   13   10   53   54                                             
CONECT   13   14   12   55   56                                             
CONECT   14   35   15   21   13                                             
CONECT   15   14   16                                                       
CONECT   16   17   15   19   18                                             
CONECT   17   16   57                                                       
CONECT   18   10   16   58   59                                             
CONECT   19   20   16   21                                                  
CONECT   20   19                                                            
CONECT   21   22   19   14   60                                             
CONECT   22   61   37   21   23                                             
CONECT   23   24   22   62   63                                             
CONECT   24   34   23   64   25                                             
CONECT   25   26   27   28   24                                             
CONECT   26   25   65   66   67                                             
CONECT   27   25   68   69   70                                             
CONECT   28   29   25                                                       
CONECT   29   71   30   28   34                                             
CONECT   30   31   29   72   73                                             
CONECT   31   33   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34   31                                                       
CONECT   34   24   33   29   35                                             
CONECT   35   36   14   37   34                                             
CONECT   36   35   74                                                       
CONECT   37   35   22                                                       
CONECT   38   39    4                                                       
CONECT   39    2   38   40                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   36                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  160    0
END

RDKit          3D

74 80  0  0  0  0  0  0  0  0999 V2000
    0.9654   -1.0665    4.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -1.5343    3.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -2.0097    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -2.3102    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -2.8550    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -3.3123   -0.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9400   -4.8178   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -2.5605   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -2.1588   -1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -2.4045   -2.7540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0603   -3.5674   -3.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -1.0860   -3.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    0.2233   -2.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.5598   -2.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1939   -0.5360   -1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.4045   -1.8916 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6211   -1.9767   -0.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -2.5173   -2.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -0.4339   -2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -0.5845   -3.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    0.7342   -3.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0629    2.1257   -2.8950 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2178    2.3006   -1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    1.7699   -0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7153    2.4719    0.6393 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0717    3.0483    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    1.5442    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    3.5632    1.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    3.4360    0.5216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4556    3.4438    1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    1.9851    1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    1.5120    2.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    1.2204    0.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    2.0559   -0.1031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5384    1.9474   -1.2943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8264    2.3643   -0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    2.8261   -2.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144   -1.9833    3.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790   -1.5339    4.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -1.2184    5.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507   -1.1520    3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.0169    4.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -1.6605    5.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652   -2.1323    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -3.0019    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -3.0967   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -5.0701   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -5.3532    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -5.2093   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -4.5398   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -3.6015   -3.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -3.4621   -4.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -1.1793   -3.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -0.9786   -4.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    1.0454   -3.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    0.1608   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.7853   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -2.5896   -3.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -3.4849   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    0.6561   -4.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    2.6018   -3.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    3.3803   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    1.8386   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    0.6975   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105    2.2826   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    3.8847   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    3.4668    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763    2.0842    2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    1.1698    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.6849    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    4.2695   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    3.9669    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    3.8376    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.6049   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 34  1  0
 35 36  1  1
 35 14  1  0
 22 61  1  6
 34 33  1  1
 29 71  1  6
 33 31  1  0
 10 11  1  0
 31 30  1  0
 31 32  2  0
 30 29  1  0
 25 26  1  6
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 24 23  1  0
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 14 15  1  0
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 16 17  1  1
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 35 37  1  0
 22 37  1  0
 34 35  1  0
 10  8  1  1
 21 22  1  0
  8  6  1  0
 16 19  1  0
  6  7  1  0
 19 21  1  0
  6  5  1  0
 21 14  1  0
  5  4  2  0
  4  3  1  0
 14 13  1  6
 13 12  1  0
 12 10  1  0
 10 18  1  0
  3  2  2  0
  2 39  1  0
 39 38  1  0
 38  4  1  0
 16 18  1  0
  2  1  1  0
 23 22  1  0
 39 40  2  0
 21 60  1  6
  8  9  2  0
 23 62  1  0
 23 63  1  0
 30 72  1  0
 30 73  1  0
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 12 53  1  0
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 18 58  1  0
 18 59  1  0
 36 74  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 17 57  1  0
  6 46  1  1
  7 47  1  0
  7 48  1  0
  7 49  1  0
  5 45  1  0
  3 44  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₁

Average Mass

558.5800 Da

Monoisotopic Mass

558.21011 Da

IUPAC Name

Traditional Name

(1S,2R,6R,9S,11S,12R,14S,16S,19R)-1,14-dihydroxy-8,8,16-trimethyl-16-[(2R)-2-{[(2E)-4-methyl-5-oxofuran-2-ylidene]methyl}propanoyl]-3,7,20,21-tetraoxahexacyclo[9.8.1.1^{14,19}.0^{2,6}.0^{2,9}.0^{12,19}]henicosane-4,13-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]12O[C@]3(C([H])([H])C([H])([H])[C@@](C(=O)[C@@]([H])(C(\[H])=C4\OC(=O)C(=C4[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H])[C@]([H])(C2=O)[C@@]1([H])O[C@]3(O[H])[C@]23OC(=O)C([H])([H])[C@@]2([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C1([H])[H]

InChI Identifier

InChI=1S/C29H34O11/c1-13(8-15-9-14(2)23(33)36-15)21(31)25(5)6-7-26-20(22(32)27(34,12-25)40-26)16-10-17-24(3,4)38-18-11-19(30)39-28(17,18)29(26,35)37-16/h8-9,13,16-18,20,34-35H,6-7,10-12H2,1-5H3/b15-8+/t13-,16+,17+,18-,20+,25+,26-,27+,28-,29+/m1/s1

InChI Key

BJXLGPZZSAECJW-MAIZYXLRSA-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
Schisandra lancifolia	JEOL database	Shi, Y.-M., et al, Org. Lett. 16, 1370 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Furofuran
Oxepane
2-furanone
Dicarboxylic acid or derivatives
3-furanone
Gamma butyrolactone
Monosaccharide
Oxane
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Cyclic alcohol
Furan
Dihydrofuran
Enol ester
Carboxylic acid ester
Lactone
Ketone
Hemiacetal
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
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	1.52	ALOGPS
logP	2.57	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.22	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.45 m³·mol⁻¹	ChemAxon
Polarizability	53.81 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

139042059

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
Authors unspecified: Ovarian, Fallopian Tube, and Primary Peritoneal Cancer Screening (PDQ(R)): Health Professional Version. 2002. [PubMed:26389336 ]
Authors unspecified: Informal Caregivers in Cancer: Roles, Burden, and Support (PDQ(R)): Health Professional Version. 2002. [PubMed:26389284 ]
Authors unspecified: Neuroblastoma Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389278 ]
Authors unspecified: Late Effects of Treatment for Childhood Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389273 ]
Authors unspecified: Lip and Oral Cavity Cancer Treatment (Adult) (PDQ(R)): Health Professional Version. 2002. [PubMed:26389262 ]
Shi, Y.-M., et al. (2014). Shi, Y.-M., et al, Org. Lett. 16, 1370 (2014). Org. Lett..

Showing NP-Card for lancifonin A (NP0043112)

MOL for NP0043112 (lancifonin A)

3D MOL for NP0043112 (lancifonin A)

3D SDF for NP0043112 (lancifonin A)

3D-SDF for NP0043112 (lancifonin A)

PDB for NP0043112 (lancifonin A)

3D PDB for NP0043112 (lancifonin A)

SMILES for NP0043112 (lancifonin A)

INCHI for NP0043112 (lancifonin A)

Structure for NP0043112 (lancifonin A)

3D Structure for NP0043112 (lancifonin A)