NP-MRD: Showing NP-Card for papuabalanol A (NP0039489)

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Record Information

Version

2.0

Created at

2021-06-20 21:54:20 UTC

Updated at

2021-06-30 00:12:51 UTC

NP-MRD ID

NP0039489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

papuabalanol A

Provided By

JEOL Database JEOL Logo

Description

(1S,8R,10S,11R,12R,13S,22S)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]Tetracosa-3,16,18,20-tetraene-2,5,15-trione belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. papuabalanol A is found in Balanophora papuana. papuabalanol A was first documented in 2010 (Hosoya, T., et al.). Based on a literature review very few articles have been published on (1S,8R,10S,11R,12R,13S,22S)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]Tetracosa-3,16,18,20-tetraene-2,5,15-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123543D          

 84 90  0  0  0  0            999 V2000
   -1.5671   -3.6535    0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124   -3.5652    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -2.4250    2.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -1.2100    1.8668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2756   -0.8429    1.1984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4158    0.4884    0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    0.9315   -0.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4926    2.2612   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    2.4118   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    1.4421   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    1.7436   -3.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.7152   -3.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    3.0138   -3.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    3.2510   -5.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620    2.4425   -5.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    4.4310   -6.0139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2111    4.2786   -7.3534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8981    5.4237   -8.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    6.6107   -8.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    7.6770   -9.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    7.5604   -9.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    8.6260  -10.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    6.3930  -10.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    5.3261   -9.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    3.9866   -3.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    5.2583   -3.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    3.6861   -2.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    0.9856    0.8796 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1381    1.3455    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -0.3712    1.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2490   -0.1749    2.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -0.9564    2.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1173   -2.3663    2.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.6637    3.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -1.8640    4.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -4.1245    3.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -4.5892    3.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -5.9472    3.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -6.4008    3.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -6.8386    3.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -8.1697    3.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -6.3843    4.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589   -5.0145    3.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818   -4.5686    4.1161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3528   -4.7163    2.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -5.8449    2.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -7.0274    3.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -8.0516    3.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -6.9360    4.6274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6219   -7.8439    5.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249   -7.3513    4.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -5.4858    5.1800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5697   -5.0929    5.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -5.3527    6.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -0.4139    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -1.2518    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -1.5257    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    0.2567   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    0.4474   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    1.0746   -4.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353    5.3433   -5.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    4.4995   -6.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    3.3300   -7.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    4.2238   -7.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    6.7114   -7.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    8.5947   -9.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    8.3925  -11.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    6.2943  -10.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    4.4157   -9.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    5.7953   -3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    4.4382   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    1.7590    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    1.2269    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -1.0811    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -0.6293    3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -0.4192    3.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -3.9007    3.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -7.3714    3.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -8.6263    4.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -3.5446    4.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461   -5.9462    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -8.5432    5.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -4.3007    5.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -6.2116    6.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 40  2  0  0  0  0
  4  3  1  0  0  0  0
 44 45  1  0  0  0  0
 11 13  2  0  0  0  0
 43 44  1  0  0  0  0
 13 25  1  0  0  0  0
 38 37  2  0  0  0  0
 25 27  2  0  0  0  0
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 27  9  1  0  0  0  0
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 36 34  1  0  0  0  0
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  9  8  1  0  0  0  0
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 42 51  1  0  0  0  0
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 34 35  2  0  0  0  0
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 37 36  1  0  0  0  0
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 34 33  1  0  0  0  0
 52 53  1  1  0  0  0
 40 38  1  0  0  0  0
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 36 43  2  0  0  0  0
 11 12  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 14  1  0  0  0  0
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  7 28  1  0  0  0  0
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 30 32  1  0  0  0  0
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M  END

     RDKit          3D

 84 90  0  0  0  0  0  0  0  0999 V2000
   -1.5671   -3.6535    0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124   -3.5652    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -2.4250    2.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -1.2100    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -0.8429    1.1984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4158    0.4884    0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    0.9315   -0.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4926    2.2612   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    2.4118   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    1.4421   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    1.7436   -3.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.7152   -3.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    3.0138   -3.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    3.2510   -5.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620    2.4425   -5.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2111    4.2786   -7.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6413    6.6107   -8.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    7.6770   -9.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    7.5604   -9.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    8.6260  -10.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    6.3930  -10.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    5.3261   -9.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    3.9866   -3.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    5.2583   -3.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    3.6861   -2.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    0.9856    0.8796 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1381    1.3455    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -0.3712    1.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2490   -0.1749    2.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -0.9564    2.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1173   -2.3663    2.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.6637    3.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -1.8640    4.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -4.1245    3.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -4.5892    3.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -5.9472    3.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5697   -5.0929    5.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4236   -1.2518    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2386    0.4474   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    1.0746   -4.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353    5.3433   -5.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    4.4995   -6.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    3.3300   -7.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    4.2238   -7.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    6.7114   -7.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2933    8.3925  -11.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    6.2943  -10.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4182    5.7953   -3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    4.4382   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    1.7590    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5868   -1.0811    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -0.6293    3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -0.4192    3.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -3.9007    3.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -7.3714    3.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -8.6263    4.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -3.5446    4.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7338   -6.2116    6.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  0
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 11 13  2  0
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 11 12  1  0
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 25 26  1  0
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 13 14  1  0
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  7 28  1  0
 14 16  1  0
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 16 17  1  0
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 17 18  1  0
 32  5  1  0
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  5  6  1  0
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 30 31  1  0
 21 22  1  0
 28 29  1  0
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  4  5  1  0
 40 41  1  0
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 10 59  1  0
 27 71  1  0
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 32 76  1  1
 30 74  1  6
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 23 68  1  0
 24 69  1  0
 22 67  1  0
 39 78  1  0
 41 79  1  0
M  END


  Mrv1652306202123543D          

 84 90  0  0  0  0            999 V2000
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   -1.5704   -2.4250    2.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -1.2100    1.8668 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7198    0.9315   -0.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4926    2.2612   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1567    1.4421   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    1.7436   -3.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.7152   -3.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32  5  1  0  0  0  0
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  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  7  1  0  0  0  0
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 30 31  1  0  0  0  0
 21 22  1  0  0  0  0
 28 29  1  0  0  0  0
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  4  5  1  0  0  0  0
 40 41  1  0  0  0  0
 37 77  1  0  0  0  0
 10 59  1  0  0  0  0
 27 71  1  0  0  0  0
  7 58  1  6  0  0  0
 32 76  1  1  0  0  0
 30 74  1  6  0  0  0
 31 75  1  0  0  0  0
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 29 73  1  0  0  0  0
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 50 82  1  0  0  0  0
 53 83  1  0  0  0  0
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 12 60  1  0  0  0  0
 26 70  1  0  0  0  0
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 39 78  1  0  0  0  0
 41 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C(=O)C1=C(O[H])C([H])=C(O[C@]2([H])O[C@]3([H])C([H])([H])OC(=O)C4=C([H])C(=O)[C@@]5(O[H])OC6=C(O[H])C(O[H])=C([H])C(=C6[C@]4([H])C5(O[H])O[H])C(=O)O[C@@]3([H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O19/c36-13-4-1-12(2-5-13)3-6-17(37)24-18(38)7-14(8-19(24)39)51-33-28(44)27(43)29-21(52-33)11-50-31(45)16-10-22(41)35(49)34(47,48)25(16)23-15(32(46)53-29)9-20(40)26(42)30(23)54-35/h1-2,4-5,7-10,21,25,27-29,33,36,38-40,42-44,47-49H,3,6,11H2/t21-,25-,27-,28-,29-,33-,35-/m1/s1

> <INCHI_KEY>
QQAFUDHCTRXIDC-QOVDEYPISA-N

> <FORMULA>
C35H30O19

> <MOLECULAR_WEIGHT>
754.606

> <EXACT_MASS>
754.138128746

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
72.69569811205493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,8R,10S,11R,12R,13S,22S)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0^{4,22}.0^{8,13}.0^{16,21}]tetracosa-3,16(21),17,19-tetraene-2,5,15-trione

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.7334553873333336

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.428876052653028

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.688274583422184

> <JCHEM_PKA_STRONGEST_BASIC>
-4.661635509170268

> <JCHEM_POLAR_SURFACE_AREA>
316.73

> <JCHEM_REFRACTIVITY>
174.11230000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,8R,10S,11R,12R,13S,22S)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0^{4,22}.0^{8,13}.0^{16,21}]tetracosa-3,16(21),17,19-tetraene-2,5,15-trione

> <JCHEM_VEBER_RULE>
0

$$$$

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -1.567  -3.654   0.688  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.512  -3.565   1.903  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.570  -2.425   2.627  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.616  -1.210   1.867  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.276  -0.843   1.198  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.416   0.488   0.700  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.720   0.932  -0.049  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.493   2.261  -0.539  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.321   2.412  -1.625  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.157   1.442  -2.168  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.943   1.744  -3.284  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.736   0.715  -3.731  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.911   3.014  -3.890  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.759   3.251  -5.101  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.662   2.442  -5.338  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.488   4.431  -6.014  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.211   4.279  -7.353  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.898   5.424  -8.285  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.641   6.611  -8.225  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.338   7.677  -9.072  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.292   7.560  -9.979  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.031   8.626 -10.789  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.540   6.393 -10.052  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.842   5.326  -9.203  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.082   3.987  -3.317  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.031   5.258  -3.815  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.296   3.686  -2.197  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.945   0.986   0.880  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.138   1.345   0.163  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.185  -0.371   1.549  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.249  -0.175   2.501  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.908  -0.956   2.179  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.117  -2.366   2.460  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.761  -2.664   3.608  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.216  -1.864   4.404  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.930  -4.125   3.690  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.246  -4.589   3.550  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.496  -5.947   3.639  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.773  -6.401   3.491  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.461  -6.839   3.887  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.769  -8.170   3.986  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.151  -6.384   4.046  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.859  -5.014   3.937  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.582  -4.569   4.116  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.353  -4.716   2.813  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.978  -5.845   2.433  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.942  -7.027   3.328  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.550  -8.052   3.015  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.116  -6.936   4.627  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.622  -7.844   5.615  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.225  -7.351   4.335  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.226  -5.486   5.180  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.570  -5.093   5.435  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.583  -5.353   6.445  0.00  0.00           O+0
HETATM   55  H   UNK     0      -1.905  -0.414   2.564  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.424  -1.252   1.124  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.113  -1.526   0.355  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.929   0.257  -0.890  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.239   0.447  -1.743  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.330   1.075  -4.431  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.835   5.343  -5.517  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.410   4.500  -6.197  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.933   3.330  -7.831  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.297   4.224  -7.200  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.461   6.711  -7.517  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.917   8.595  -9.025  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.293   8.393 -11.375  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.720   6.294 -10.756  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.250   4.416  -9.261  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.418   5.795  -3.283  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.350   4.438  -1.751  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.798   1.759   1.645  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.865   1.227   0.807  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.587  -1.081   0.815  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.028  -0.629   3.341  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.670  -0.419   3.107  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.069  -3.901   3.374  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.715  -7.371   3.606  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.931  -8.626   4.201  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.617  -3.545   4.503  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.546  -5.946   1.514  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.079  -8.543   5.105  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.493  -4.301   5.998  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.734  -6.212   6.892  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   45    3    1                                                  
CONECT    3    4    2                                                       
CONECT    4    3    5   55   56                                             
CONECT    5   32    6    4   57                                             
CONECT    6    5    7                                                       
CONECT    7   28    6    8   58                                             
CONECT    8    9    7                                                       
CONECT    9   27    8   10                                                  
CONECT   10    9   11   59                                                  
CONECT   11   13   12   10                                                  
CONECT   12   11   60                                                       
CONECT   13   11   25   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   61   62                                             
CONECT   17   16   18   63   64                                             
CONECT   18   17   19   24                                                  
CONECT   19   18   20   65                                                  
CONECT   20   19   21   66                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   67                                                       
CONECT   23   21   24   68                                                  
CONECT   24   23   18   69                                                  
CONECT   25   13   27   26                                                  
CONECT   26   25   70                                                       
CONECT   27   25    9   71                                                  
CONECT   28    7   30   29   72                                             
CONECT   29   28   73                                                       
CONECT   30   28   32   31   74                                             
CONECT   31   30   75                                                       
CONECT   32   30    5   33   76                                             
CONECT   33   34   32                                                       
CONECT   34   36   35   33                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   38   36   77                                                  
CONECT   38   37   40   39                                                  
CONECT   39   38   78                                                       
CONECT   40   42   38   41                                                  
CONECT   41   40   79                                                       
CONECT   42   40   51   43                                                  
CONECT   43   44   36   42                                                  
CONECT   44   45   43   52   80                                             
CONECT   45   44   46    2                                                  
CONECT   46   45   47   81                                                  
CONECT   47   46   49   48                                                  
CONECT   48   47                                                            
CONECT   49   47   52   51   50                                             
CONECT   50   49   82                                                       
CONECT   51   42   49                                                       
CONECT   52   44   49   53   54                                             
CONECT   53   52   83                                                       
CONECT   54   52   84                                                       
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    7                                                            
CONECT   59   10                                                            
CONECT   60   12                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   37                                                            
CONECT   78   39                                                            
CONECT   79   41                                                            
CONECT   80   44                                                            
CONECT   81   46                                                            
CONECT   82   50                                                            
CONECT   83   53                                                            
CONECT   84   54                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  180    0
END

RDKit          3D

84 90  0  0  0  0  0  0  0  0999 V2000
   -1.5671   -3.6535    0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124   -3.5652    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -2.4250    2.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -1.2100    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -0.8429    1.1984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4158    0.4884    0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    0.9315   -0.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4926    2.2612   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    2.4118   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    1.4421   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    1.7436   -3.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.7152   -3.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    3.0138   -3.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    3.2510   -5.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620    2.4425   -5.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    4.4310   -6.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    4.2786   -7.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    5.4237   -8.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    6.6107   -8.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    7.6770   -9.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    7.5604   -9.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    8.6260  -10.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    6.3930  -10.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    5.3261   -9.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    3.9866   -3.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    5.2583   -3.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    3.6861   -2.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    0.9856    0.8796 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2490   -0.1749    2.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2164   -1.8640    4.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -4.1245    3.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -4.5892    3.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -5.9472    3.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5818   -4.5686    4.1161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3528   -4.7163    2.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -5.8449    2.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -7.0274    3.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -8.0516    3.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -6.9360    4.6274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6219   -7.8439    5.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249   -7.3513    4.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -5.4858    5.1800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5697   -5.0929    5.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -5.3527    6.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -0.4139    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -1.2518    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -1.5257    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    0.2567   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    0.4474   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    1.0746   -4.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353    5.3433   -5.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    4.4995   -6.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    3.3300   -7.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    4.2238   -7.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    6.7114   -7.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    8.5947   -9.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    8.3925  -11.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    6.2943  -10.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    4.4157   -9.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    5.7953   -3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    4.4382   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    1.7590    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    1.2269    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -1.0811    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -0.6293    3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -0.4192    3.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -3.9007    3.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -7.3714    3.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -8.6263    4.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -3.5446    4.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461   -5.9462    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -8.5432    5.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -4.3007    5.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -6.2116    6.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 79  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₀O₁₉

Average Mass

754.6060 Da

Monoisotopic Mass

754.13813 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C(=O)C1=C(O[H])C([H])=C(O[C@]2([H])O[C@]3([H])C([H])([H])OC(=O)C4=C([H])C(=O)[C@@]5(O[H])OC6=C(O[H])C(O[H])=C([H])C(=C6[C@]4([H])C5(O[H])O[H])C(=O)O[C@@]3([H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C35H30O19/c36-13-4-1-12(2-5-13)3-6-17(37)24-18(38)7-14(8-19(24)39)51-33-28(44)27(43)29-21(52-33)11-50-31(45)16-10-22(41)35(49)34(47,48)25(16)23-15(32(46)53-29)9-20(40)26(42)30(23)54-35/h1-2,4-5,7-10,21,25,27-29,33,36,38-40,42-44,47-49H,3,6,11H2/t21-,25-,27-,28-,29-,33-,35-/m1/s1

InChI Key

QQAFUDHCTRXIDC-QOVDEYPISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Balanophora papuana	JEOL database	Hosoya, T., et al, Chem. Pharm. Bull. 58, 738 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Flavonoid o-glycoside
Saccharolipid
2'-hydroxy-dihydrochalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
Alkyl-phenylketone
Gallic acid or derivatives
Alkyl glycoside
Dihydroxybenzoic acid
Butyrophenone
Benzopyran
Chromane
1-benzopyran
Phenylketone
Resorcinol
Aryl alkyl ketone
Aryl ketone
Phenol ether
Phenoxy compound
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Cyclohexenone
Monosaccharide
Oxane
Benzenoid
Dicarboxylic acid or derivatives
Fatty acyl
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Hemiacetal
Ketone
Secondary alcohol
Lactone
1,2-diol
Carboxylic acid ester
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Carbonyl hydrate
Carboxylic acid derivative
1,1-diol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aldehyde
Carbonyl group
Organic oxygen compound
Organic oxide
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	1.53	ALOGPS
logP	2.73	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	5.69	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	316.73 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	174.11 m³·mol⁻¹	ChemAxon
Polarizability	72.7 Å³	ChemAxon
Number of Rings	7	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

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

46210860

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hosoya, T., et al. (2010). Hosoya, T., et al, Chem. Pharm. Bull. 58, 738 (2010). Chem. Pharm. Bull..

Showing NP-Card for papuabalanol A (NP0039489)

MOL for NP0039489 (papuabalanol A)

3D MOL for NP0039489 (papuabalanol A)

3D SDF for NP0039489 (papuabalanol A)

3D-SDF for NP0039489 (papuabalanol A)

PDB for NP0039489 (papuabalanol A)

3D PDB for NP0039489 (papuabalanol A)

SMILES for NP0039489 (papuabalanol A)

INCHI for NP0039489 (papuabalanol A)

Structure for NP0039489 (papuabalanol A)

3D Structure for NP0039489 (papuabalanol A)