NP-MRD: Showing NP-Card for Calyxin K (NP0025497)

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Record Information

Version

1.0

Created at

2021-06-19 17:36:30 UTC

Updated at

2021-06-29 23:50:30 UTC

NP-MRD ID

NP0025497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calyxin K

Provided By

JEOL Database JEOL Logo

Description

(4S,12R,14R)-14-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(10),2(7),8-trien-6-one belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Calyxin K is found in Alpinia blepharocalyx and Alpinia roxburghii. It was first documented in 2001 (Tezuka, Y., et al.). Based on a literature review very few articles have been published on (4S,12R,14R)-14-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(10),2(7),8-trien-6-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119363D          

 77 82  0  0  0  0            999 V2000
    5.7860   -2.5897   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954   -1.5642   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -1.5383   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -2.3075    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -2.2882    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.4528   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.7044   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -0.7260   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    0.1433   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    0.3573   -2.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    0.7497   -3.4404 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5535    1.1685   -2.5784 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4933    1.8894   -3.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    1.1871   -4.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781    1.8708   -4.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    3.2574   -4.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    3.8833   -5.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    3.9759   -4.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    3.2919   -3.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.0173   -1.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -1.4023    0.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9104   -0.0148    0.3165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1218    1.1880    0.8610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0240    2.2989    0.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.0070    2.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4048    2.2116    2.6475 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5391    2.4747    1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    1.5699    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    1.7435    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    2.8188   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.9430   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    3.7673   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.5936    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -2.2074    1.4938 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3084   -3.4716    1.5282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0518   -4.3312    2.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -4.0234    4.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -4.8088    5.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -5.9029    4.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -6.6425    6.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -6.2261    3.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -5.4394    2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -3.1203    1.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -2.4696   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -2.5137   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -3.5810   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   -2.9298    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.0003   -4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    1.6152   -3.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    1.8389   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    0.1009   -4.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    1.3230   -5.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    4.8426   -5.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    5.0599   -4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    3.8634   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -1.9405   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -0.1098    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.2606   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    1.4697    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    2.4632    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    0.1098    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    0.8763    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    3.1068    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    2.0250    3.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    0.7056    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811    1.0216    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    2.0459   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    4.6172   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    4.3151    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -2.4521    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -1.6042    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -4.0678    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -3.1690    4.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -4.5671    6.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -7.3735    5.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -7.0786    3.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -5.6989    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
 23 24  1  0  0  0  0
 15 16  1  0  0  0  0
 30 32  2  0  0  0  0
 16 18  2  0  0  0  0
 26 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  2  0  0  0  0
 36 37  2  0  0  0  0
 16 17  1  0  0  0  0
 32 33  1  0  0  0  0
 37 38  1  0  0  0  0
  4  3  2  0  0  0  0
 33 27  2  0  0  0  0
  3  8  1  0  0  0  0
 38 39  2  0  0  0  0
  8  7  2  0  0  0  0
 28 29  2  0  0  0  0
  7  6  1  0  0  0  0
 39 41  1  0  0  0  0
  6  5  2  0  0  0  0
  5  4  1  0  0  0  0
 30 31  1  0  0  0  0
  5 43  1  0  0  0  0
 41 42  2  0  0  0  0
  3  2  1  0  0  0  0
 42 36  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 39 40  1  0  0  0  0
  9 11  1  0  0  0  0
  7 20  1  0  0  0  0
 26 25  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 35 36  1  0  0  0  0
 29 30  1  0  0  0  0
 21 34  1  0  0  0  0
 25 23  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  1  0  0  0  0
 27 28  1  0  0  0  0
 12 20  1  0  0  0  0
 12 13  1  0  0  0  0
 43 35  1  0  0  0  0
 35 34  1  0  0  0  0
 22 23  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 31 67  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
 41 76  1  0  0  0  0
 42 77  1  0  0  0  0
 40 75  1  0  0  0  0
 35 72  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 17 53  1  0  0  0  0
  4 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 12 50  1  0  0  0  0
M  END

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
    5.7860   -2.5897   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954   -1.5642   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -1.5383   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -2.3075    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -2.2882    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.4528   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.7044   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -0.7260   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    0.1433   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    0.3573   -2.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    0.7497   -3.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    1.1685   -2.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    1.8894   -3.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    1.1871   -4.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781    1.8708   -4.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    3.2574   -4.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    3.8833   -5.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    3.9759   -4.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    3.2919   -3.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.0173   -1.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -1.4023    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -0.0148    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    1.1880    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    2.2989    0.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.0070    2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    2.2116    2.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    2.4747    1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    1.5699    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    1.7435    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    2.8188   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.9430   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    3.7673   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.5936    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -2.2074    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -3.4716    1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -4.3312    2.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -4.0234    4.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -4.8088    5.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -5.9029    4.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -6.6425    6.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -6.2261    3.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -5.4394    2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -3.1203    1.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -2.4696   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -2.5137   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -3.5810   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   -2.9298    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.0003   -4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    1.6152   -3.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    1.8389   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3040    4.8426   -5.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    5.0599   -4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    3.8634   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -1.9405   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -0.1098    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.2606   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    1.4697    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    2.4632    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    0.1098    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    0.8763    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    3.1068    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    2.0250    3.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    0.7056    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811    1.0216    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    2.0459   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    4.6172   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    4.3151    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -2.4521    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -1.6042    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -4.0678    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -3.1690    4.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -4.5671    6.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -7.3735    5.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -7.0786    3.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -5.6989    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 23 24  1  0
 15 16  1  0
 30 32  2  0
 16 18  2  0
 26 27  1  0
 18 19  1  0
 19 13  2  0
 36 37  2  0
 16 17  1  0
 32 33  1  0
 37 38  1  0
  4  3  2  0
 33 27  2  0
  3  8  1  0
 38 39  2  0
  8  7  2  0
 28 29  2  0
  7  6  1  0
 39 41  1  0
  6  5  2  0
  5  4  1  0
 30 31  1  0
  5 43  1  0
 41 42  2  0
  3  2  1  0
 42 36  1  0
  8  9  1  0
  9 10  2  0
 39 40  1  0
  9 11  1  0
  7 20  1  0
 26 25  1  0
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 29 30  1  0
 21 34  1  0
 25 23  1  0
  2  1  1  0
 13 14  1  0
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 27 28  1  0
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 43 35  1  0
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 18 54  1  0
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 34 70  1  0
 34 71  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 12 50  1  0
M  END


  Mrv1652306192119363D          

 77 82  0  0  0  0            999 V2000
    5.7860   -2.5897   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954   -1.5642   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -1.5383   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -2.3075    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -2.2882    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.4528   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.7044   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -0.7260   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    0.1433   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    0.3573   -2.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    0.7497   -3.4404 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5535    1.1685   -2.5784 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4933    1.8894   -3.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    1.1871   -4.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781    1.8708   -4.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    3.2574   -4.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    3.8833   -5.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    3.9759   -4.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    3.2919   -3.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.0173   -1.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -1.4023    0.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9104   -0.0148    0.3165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1218    1.1880    0.8610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0240    2.2989    0.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.0070    2.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4048    2.2116    2.6475 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5391    2.4747    1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    1.5699    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    1.7435    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    2.8188   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.9430   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    3.7673   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.5936    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -2.2074    1.4938 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3084   -3.4716    1.5282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0518   -4.3312    2.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -4.0234    4.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -4.8088    5.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -5.9029    4.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -6.6425    6.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -6.2261    3.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -5.4394    2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -3.1203    1.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -2.4696   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -2.5137   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -3.5810   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   -2.9298    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.0003   -4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    1.6152   -3.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    1.8389   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    0.1009   -4.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    1.3230   -5.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    4.8426   -5.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    5.0599   -4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    3.8634   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -1.9405   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -0.1098    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.2606   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    1.4697    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    2.4632    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    0.1098    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    0.8763    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    3.1068    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    2.0250    3.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    0.7056    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811    1.0216    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    2.0459   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    4.6172   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    4.3151    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -2.4521    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -1.6042    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -4.0678    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -3.1690    4.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -4.5671    6.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -7.3735    5.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -7.0786    3.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -5.6989    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
 23 24  1  0  0  0  0
 15 16  1  0  0  0  0
 30 32  2  0  0  0  0
 16 18  2  0  0  0  0
 26 27  1  0  0  0  0
 18 19  1  0  0  0  0
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 36 37  2  0  0  0  0
 16 17  1  0  0  0  0
 32 33  1  0  0  0  0
 37 38  1  0  0  0  0
  4  3  2  0  0  0  0
 33 27  2  0  0  0  0
  3  8  1  0  0  0  0
 38 39  2  0  0  0  0
  8  7  2  0  0  0  0
 28 29  2  0  0  0  0
  7  6  1  0  0  0  0
 39 41  1  0  0  0  0
  6  5  2  0  0  0  0
  5  4  1  0  0  0  0
 30 31  1  0  0  0  0
  5 43  1  0  0  0  0
 41 42  2  0  0  0  0
  3  2  1  0  0  0  0
 42 36  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 39 40  1  0  0  0  0
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  7 20  1  0  0  0  0
 26 25  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 35 36  1  0  0  0  0
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 13 14  1  0  0  0  0
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 27 28  1  0  0  0  0
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 43 35  1  0  0  0  0
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 24 60  1  0  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
 41 76  1  0  0  0  0
 42 77  1  0  0  0  0
 40 75  1  0  0  0  0
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 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 17 53  1  0  0  0  0
  4 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 12 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]1([H])C2=C(O[C@@]([H])(C3=C([H])C([H])=C(O[H])C([H])=C3[H])C1([H])[H])C([H])=C(OC([H])([H])[H])C1=C2O[C@]([H])(C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H34O8/c1-41-31-19-32-33(35-34(31)28(40)18-30(43-35)22-7-14-26(38)15-8-22)23(17-29(42-32)21-5-12-25(37)13-6-21)16-27(39)11-4-20-2-9-24(36)10-3-20/h2-3,5-10,12-15,19,23,27,29-30,36-39H,4,11,16-18H2,1H3/t23-,27+,29-,30+/m1/s1

> <INCHI_KEY>
GCOWWPYRPQXGML-QIQYBUEOSA-N

> <FORMULA>
C35H34O8

> <MOLECULAR_WEIGHT>
582.649

> <EXACT_MASS>
582.225368055

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.74878667083008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,12R,14R)-14-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-6-one

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
5.950842079666667

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.690377847868803

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.139419789746814

> <JCHEM_PKA_STRONGEST_BASIC>
-2.698307424000892

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
161.12669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,12R,14R)-14-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
    5.7860   -2.5897   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954   -1.5642   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -1.5383   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -2.3075    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -2.2882    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.4528   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.7044   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -0.7260   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    0.1433   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    0.3573   -2.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    0.7497   -3.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    1.1685   -2.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    1.8894   -3.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    1.1871   -4.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781    1.8708   -4.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    3.2574   -4.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    3.8833   -5.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    3.9759   -4.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    3.2919   -3.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.0173   -1.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -1.4023    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -0.0148    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    1.1880    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    2.2989    0.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.0070    2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    2.2116    2.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    2.4747    1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    1.5699    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    1.7435    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    2.8188   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.9430   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    3.7673   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.5936    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -2.2074    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7744   -5.9029    4.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9005   -5.4394    2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -3.1203    1.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -2.4696   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -2.5137   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -3.5810   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   -2.9298    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.0003   -4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    1.6152   -3.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    1.8389   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    0.1009   -4.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    1.3230   -5.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    4.8426   -5.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    5.0599   -4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    3.8634   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -1.9405   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -0.1098    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.2606   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    1.4697    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    2.4632    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    0.1098    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    0.8763    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    3.1068    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    2.0250    3.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    0.7056    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811    1.0216    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    2.0459   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    4.6172   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    4.3151    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -2.4521    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -1.6042    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -4.0678    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -3.1690    4.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -4.5671    6.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -7.3735    5.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -7.0786    3.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -5.6989    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 23 24  1  0
 15 16  1  0
 30 32  2  0
 16 18  2  0
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 18 19  1  0
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 16 17  1  0
 32 33  1  0
 37 38  1  0
  4  3  2  0
 33 27  2  0
  3  8  1  0
 38 39  2  0
  8  7  2  0
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  7  6  1  0
 39 41  1  0
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 41 42  2  0
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  8  9  1  0
  9 10  2  0
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  7 20  1  0
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 29 30  1  0
 21 34  1  0
 25 23  1  0
  2  1  1  0
 13 14  1  0
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 21 56  1  0
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 12 50  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       5.786  -2.590  -1.710  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.395  -1.564  -0.795  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.034  -1.538  -0.654  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.488  -2.308   0.370  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.114  -2.288   0.606  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.258  -1.453  -0.129  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.822  -0.704  -1.184  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.207  -0.726  -1.435  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.743   0.143  -2.516  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.944   0.357  -2.660  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.727   0.750  -3.440  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.554   1.169  -2.578  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.493   1.889  -3.387  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.415   1.187  -4.195  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.378   1.871  -4.938  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.436   3.257  -4.882  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.393   3.883  -5.624  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.544   3.976  -4.093  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.420   3.292  -3.349  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.952   0.017  -1.965  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.223  -1.402   0.220  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.910  -0.015   0.317  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.122   1.188   0.861  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.024   2.299   0.945  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.536   1.007   2.233  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.405   2.212   2.648  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.539   2.475   1.681  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.604   1.570   1.565  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.574   1.744   0.578  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.478   2.819  -0.297  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.333   2.943  -1.352  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.475   3.767  -0.151  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.502   3.594   0.835  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.540  -2.207   1.494  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.308  -3.472   1.528  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.052  -4.331   2.727  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.421  -4.023   4.013  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.061  -4.809   5.109  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.774  -5.903   4.928  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.100  -6.643   6.026  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.260  -6.226   3.666  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.901  -5.439   2.568  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.695  -3.120   1.609  0.00  0.00           O+0
HETATM   44  H   UNK     0       5.301  -2.470  -2.684  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.867  -2.514  -1.856  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.567  -3.581  -1.298  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.133  -2.930   0.986  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.457   0.000  -4.193  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.172   1.615  -3.944  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.883   1.839  -1.775  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.381   0.101  -4.248  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.081   1.323  -5.559  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.304   4.843  -5.500  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.581   5.060  -4.047  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.117   3.863  -2.738  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.725  -1.940  -0.599  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.849  -0.110   0.881  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.255   0.261  -0.691  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.635   1.470   0.131  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.363   2.463   0.047  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.161   0.110   2.246  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.242   0.876   2.996  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.780   3.107   2.752  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.831   2.025   3.641  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.666   0.706   2.223  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.381   1.022   0.483  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.645   2.046  -1.597  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.428   4.617  -0.825  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.692   4.315   0.916  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.609  -2.452   1.521  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.332  -1.604   2.385  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.162  -4.068   0.616  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.077  -3.169   4.168  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.434  -4.567   6.101  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.676  -7.373   5.748  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.915  -7.079   3.517  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.288  -5.699   1.585  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    4    8    2                                                  
CONECT    4    3    5   47                                                  
CONECT    5    6    4   43                                                  
CONECT    6    7    5   21                                                  
CONECT    7    8    6   20                                                  
CONECT    8    3    7    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   48   49                                             
CONECT   12   11   20   13   50                                             
CONECT   13   19   14   12                                                  
CONECT   14   15   13   51                                                  
CONECT   15   14   16   52                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   53                                                       
CONECT   18   16   19   54                                                  
CONECT   19   18   13   55                                                  
CONECT   20    7   12                                                       
CONECT   21    6   22   34   56                                             
CONECT   22   21   23   57   58                                             
CONECT   23   24   25   22   59                                             
CONECT   24   23   60                                                       
CONECT   25   26   23   61   62                                             
CONECT   26   27   25   63   64                                             
CONECT   27   26   33   28                                                  
CONECT   28   29   27   65                                                  
CONECT   29   28   30   66                                                  
CONECT   30   32   31   29                                                  
CONECT   31   30   67                                                       
CONECT   32   30   33   68                                                  
CONECT   33   32   27   69                                                  
CONECT   34   21   35   70   71                                             
CONECT   35   36   43   34   72                                             
CONECT   36   37   42   35                                                  
CONECT   37   36   38   73                                                  
CONECT   38   37   39   74                                                  
CONECT   39   38   41   40                                                  
CONECT   40   39   75                                                       
CONECT   41   39   42   76                                                  
CONECT   42   41   36   77                                                  
CONECT   43    5   35                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  164    0
END

RDKit          3D

77 82  0  0  0  0  0  0  0  0999 V2000
    5.7860   -2.5897   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954   -1.5642   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -1.5383   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -2.3075    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -2.2882    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.4528   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.7044   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -0.7260   -1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    0.1433   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    0.3573   -2.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    0.7497   -3.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    1.1685   -2.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    1.8894   -3.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    1.1871   -4.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781    1.8708   -4.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    3.2574   -4.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    3.8833   -5.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    3.9759   -4.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    3.2919   -3.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.0173   -1.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -1.4023    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -0.0148    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    1.1880    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    2.2989    0.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.0070    2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    2.2116    2.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    2.4747    1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    1.5699    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    1.7435    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    2.8188   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.9430   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    3.7673   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5395   -2.2074    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4207   -4.0234    4.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -4.8088    5.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -5.9029    4.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -6.6425    6.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5672   -3.5810   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   -2.9298    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.0003   -4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    1.6152   -3.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    1.8389   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    0.1009   -4.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    1.3230   -5.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    4.8426   -5.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    5.0599   -4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    3.8634   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -1.9405   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -0.1098    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.2606   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    1.4697    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    2.4632    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    0.1098    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    0.8763    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    3.1068    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    2.0250    3.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    0.7056    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811    1.0216    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    2.0459   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    4.6172   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    4.3151    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -2.4521    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -1.6042    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -4.0678    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -3.1690    4.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -4.5671    6.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -7.3735    5.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -7.0786    3.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -5.6989    1.5853 H   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

C₃₅H₃₄O₈

Average Mass

582.6490 Da

Monoisotopic Mass

582.22537 Da

IUPAC Name

(4S,12R,14R)-14-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-6-one

Traditional Name

(4S,12R,14R)-14-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-6-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]1([H])C2=C(O[C@@]([H])(C3=C([H])C([H])=C(O[H])C([H])=C3[H])C1([H])[H])C([H])=C(OC([H])([H])[H])C1=C2O[C@]([H])(C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C1=O

InChI Identifier

InChI=1S/C35H34O8/c1-41-31-19-32-33(35-34(31)28(40)18-30(43-35)22-7-14-26(38)15-8-22)23(17-29(42-32)21-5-12-25(37)13-6-21)16-27(39)11-4-20-2-9-24(36)10-3-20/h2-3,5-10,12-15,19,23,27,29-30,36-39H,4,11,16-18H2,1H3/t23-,27+,29-,30+/m1/s1

InChI Key

GCOWWPYRPQXGML-QIQYBUEOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Alpinia blepharocalyx	JEOL database	Tezuka, Y., et al, J. Nat. Prod. 64, 208 (2001).]
Alpinia roxburghii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
Linear 1,7-diphenylheptane skeleton
5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Monohydroxyflavonoid
Flavan
Pyranochromene
Chromone
Chromane
Benzopyran
1-benzopyran
Phenol ether
Aryl ketone
Aryl alkyl ketone
Anisole
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.21	ALOGPS
logP	5.95	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	161.13 m³·mol⁻¹	ChemAxon
Polarizability	61.75 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	Yes	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

8897338

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10722002

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tezuka, Y., et al. (2001). Tezuka, Y., et al, J. Nat. Prod. 64, 208 (2001).]. J. Nat. Prod..

Showing NP-Card for Calyxin K (NP0025497)

MOL for NP0025497 (Calyxin K)

3D MOL for NP0025497 (Calyxin K)

3D SDF for NP0025497 (Calyxin K)

3D-SDF for NP0025497 (Calyxin K)

PDB for NP0025497 (Calyxin K)

3D PDB for NP0025497 (Calyxin K)

SMILES for NP0025497 (Calyxin K)

INCHI for NP0025497 (Calyxin K)

Structure for NP0025497 (Calyxin K)

3D Structure for NP0025497 (Calyxin K)