NP-MRD: Showing NP-Card for acropyranol A (NP0036830)

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Record Information

Version

2.0

Created at

2021-06-20 19:54:04 UTC

Updated at

2021-06-30 00:08:42 UTC

NP-MRD ID

NP0036830

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acropyranol A

Provided By

JEOL Database JEOL Logo

Description

acropyranol A is found in Acronychia pedunculata. acropyranol A was first documented in 2012 (Kouloura, E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121543D          

 83 85  0  0  0  0            999 V2000
    4.9877   -0.5546    3.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    0.0733    3.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -0.3374    2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.4314    1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    1.7661    1.5956 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5784    2.9261    1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    3.7263    3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    4.8504    3.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    3.6036    4.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.0277    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.7811   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -1.2342    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -1.8068   -0.4098 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0500   -1.8000   -1.8075 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3040   -2.5736   -2.9215 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1257   -4.0592   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -2.4263   -4.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -1.3201   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -2.1128    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -3.3175    0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501   -1.7341    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -2.5487    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   -3.4765    2.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824   -2.4069    0.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199   -0.5299   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273   -0.1060   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666    0.3091   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -0.1022   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.6704   -1.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    1.6846   -2.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3603    1.0244   -3.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334    2.5857   -2.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.5112   -1.8773 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3002   -1.9434    1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831   -3.1192    2.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -1.4864    3.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -2.2464    4.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -1.5256    5.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -3.4647    4.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156   -1.6355    3.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494   -0.1409    4.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -0.3476    2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    1.7734    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478    1.8955    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    3.1238    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    4.9086    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    5.8104    3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1417    4.5333    4.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    2.7955    4.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    3.4171    5.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3349   -2.8850   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -2.2369   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.7874   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -2.1317   -3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -4.5900   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -4.2106   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -4.5315   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -2.8702   -4.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -1.3716   -4.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -2.9209   -5.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -3.2477    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847   -3.5978    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -3.0540    2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -4.4561    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043   -0.8528   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703    1.7711   -4.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    0.4733   -4.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    0.2911   -3.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    2.0075   -3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    3.4039   -3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    3.0156   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9370   -3.6157    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1807   -1.5508    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -0.4946    5.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 15 16  1  0  0  0  0
 38 39  1  0  0  0  0
 18 19  2  0  0  0  0
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 39 41  2  0  0  0  0
 25 26  1  0  0  0  0
 36 37  1  0  0  0  0
 21 22  1  0  0  0  0
  4  5  1  0  0  0  0
 28 18  1  0  0  0  0
  5  6  1  0  0  0  0
 22 24  2  0  0  0  0
  6  7  2  3  0  0  0
 18 13  1  0  0  0  0
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 22 23  1  0  0  0  0
  7  9  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 10 12  1  0  0  0  0
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 28 27  2  0  0  0  0
 13 12  1  0  0  0  0
 12 36  2  0  0  0  0
 21 25  2  0  0  0  0
 36 38  1  0  0  0  0
 13 14  1  0  0  0  0
 38  3  2  0  0  0  0
 28 29  1  0  0  0  0
 27 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 30  1  0  0  0  0
 30 29  1  0  0  0  0
 27 25  1  0  0  0  0
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  3  4  1  0  0  0  0
 30 31  1  6  0  0  0
  4 10  2  0  0  0  0
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M  END

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
    4.9877   -0.5546    3.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    0.0733    3.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -0.3374    2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.4314    1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    1.7661    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    2.9261    1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    3.7263    3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    4.8504    3.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    3.6036    4.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.0277    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.7811   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -1.2342    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -1.8068   -0.4098 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0500   -1.8000   -1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -2.5736   -2.9215 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1257   -4.0592   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2334    2.5857   -2.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.5112   -1.8773 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0842   -4.5315   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -2.8702   -4.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -1.3716   -4.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -2.9209   -5.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -3.2477    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847   -3.5978    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -3.0540    2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -4.4561    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6703    1.7711   -4.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    0.4733   -4.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    0.2911   -3.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    2.0075   -3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    3.4039   -3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    3.0156   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    3.2779   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    2.5537   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    1.3827   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    2.1436   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -3.6157    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -2.0291    6.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -1.5508    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -0.4946    5.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  3  2  1  0
  2  1  1  0
 15 16  1  0
 38 39  1  0
 18 19  2  0
 39 40  1  0
 15 17  1  0
 39 41  2  0
 25 26  1  0
 36 37  1  0
 21 22  1  0
  4  5  1  0
 28 18  1  0
  5  6  1  0
 22 24  2  0
  6  7  2  3
 18 13  1  0
  7  8  1  0
 22 23  1  0
  7  9  1  0
 19 21  1  0
 19 20  1  0
 10 12  1  0
 10 11  1  0
 28 27  2  0
 13 12  1  0
 12 36  2  0
 21 25  2  0
 36 38  1  0
 13 14  1  0
 38  3  2  0
 28 29  1  0
 27 35  1  0
 35 33  1  0
 33 30  1  0
 30 29  1  0
 27 25  1  0
 33 34  1  0
  3  4  1  0
 30 31  1  6
  4 10  2  0
 30 32  1  0
 26 69  1  0
 13 55  1  1
 14 56  1  0
 14 57  1  0
 15 58  1  6
 16 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 17 64  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 40 81  1  0
 40 82  1  0
 40 83  1  0
 37 80  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
 20 65  1  0
 11 54  1  0
 35 78  1  0
 35 79  1  0
 33 76  1  6
 34 77  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
M  END


  Mrv1652306202121543D          

 83 85  0  0  0  0            999 V2000
    4.9877   -0.5546    3.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    0.0733    3.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -0.3374    2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.4314    1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    1.7661    1.5956 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5784    2.9261    1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    3.7263    3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    4.8504    3.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    3.6036    4.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.0277    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.7811   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -1.2342    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -1.8068   -0.4098 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0500   -1.8000   -1.8075 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3040   -2.5736   -2.9215 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1257   -4.0592   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -2.4263   -4.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -1.3201   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -2.1128    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -3.3175    0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501   -1.7341    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -2.5487    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   -3.4765    2.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824   -2.4069    0.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199   -0.5299   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273   -0.1060   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666    0.3091   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -0.1022   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.6704   -1.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    1.6846   -2.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3603    1.0244   -3.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334    2.5857   -2.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.5112   -1.8773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7119    3.2183   -0.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    1.6134   -1.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3002   -1.9434    1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831   -3.1192    2.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -1.4864    3.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -2.2464    4.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -1.5256    5.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -3.4647    4.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156   -1.6355    3.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494   -0.1409    4.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -0.3476    2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    1.7734    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478    1.8955    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    3.1238    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    4.9086    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    5.8104    3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    4.7125    4.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    4.5333    4.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    2.7955    4.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    3.4171    5.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    0.7023   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -2.8850   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -2.2369   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.7874   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -2.1317   -3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -4.5900   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -4.2106   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -4.5315   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -2.8702   -4.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -1.3716   -4.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -2.9209   -5.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -3.2477    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847   -3.5978    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -3.0540    2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -4.4561    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043   -0.8528   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703    1.7711   -4.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    0.4733   -4.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    0.2911   -3.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    2.0075   -3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    3.4039   -3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    3.0156   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    3.2779   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    2.5537   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    1.3827   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    2.1436   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -3.6157    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -2.0291    6.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -1.5508    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -0.4946    5.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 15 16  1  0  0  0  0
 38 39  1  0  0  0  0
 18 19  2  0  0  0  0
 39 40  1  0  0  0  0
 15 17  1  0  0  0  0
 39 41  2  0  0  0  0
 25 26  1  0  0  0  0
 36 37  1  0  0  0  0
 21 22  1  0  0  0  0
  4  5  1  0  0  0  0
 28 18  1  0  0  0  0
  5  6  1  0  0  0  0
 22 24  2  0  0  0  0
  6  7  2  3  0  0  0
 18 13  1  0  0  0  0
  7  8  1  0  0  0  0
 22 23  1  0  0  0  0
  7  9  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
 28 27  2  0  0  0  0
 13 12  1  0  0  0  0
 12 36  2  0  0  0  0
 21 25  2  0  0  0  0
 36 38  1  0  0  0  0
 13 14  1  0  0  0  0
 38  3  2  0  0  0  0
 28 29  1  0  0  0  0
 27 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 30  1  0  0  0  0
 30 29  1  0  0  0  0
 27 25  1  0  0  0  0
 33 34  1  0  0  0  0
  3  4  1  0  0  0  0
 30 31  1  6  0  0  0
  4 10  2  0  0  0  0
 30 32  1  0  0  0  0
 26 69  1  0  0  0  0
 13 55  1  1  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  6  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 37 80  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 20 65  1  0  0  0  0
 11 54  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 33 76  1  6  0  0  0
 34 77  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C([H])([H])[H])C(O[H])=C(C2=C1C([H])([H])[C@@]([H])(O[H])C(O2)(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C1=C(O[H])C(C(=O)C([H])([H])[H])=C(OC([H])([H])[H])C(=C1O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O9/c1-14(2)10-11-18-26(36)24(29(39)23(17(6)34)30(18)40-9)19(12-15(3)4)25-28(38)22(16(5)33)27(37)20-13-21(35)32(7,8)41-31(20)25/h10,15,19,21,35-39H,11-13H2,1-9H3/t19-,21+/m0/s1

> <INCHI_KEY>
KRYKWOWGDHFBOE-PZJWPPBQSA-N

> <FORMULA>
C32H42O9

> <MOLECULAR_WEIGHT>
570.679

> <EXACT_MASS>
570.282882932

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.085337622676214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-[(1S)-1-[(3R)-6-acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl]-3-methylbutyl]-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl}ethan-1-one

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
6.899178841666667

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.804665789026433

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8059158641625785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3318241694805977

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
158.32189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-[(1S)-1-[(3R)-6-acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-8-yl]-3-methylbutyl]-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
    4.9877   -0.5546    3.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    0.0733    3.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -0.3374    2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.4314    1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    1.7661    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    2.9261    1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    3.7263    3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    4.8504    3.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    3.6036    4.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.0277    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.7811   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -1.2342    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -1.8068   -0.4098 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0500   -1.8000   -1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -2.5736   -2.9215 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1257   -4.0592   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -2.4263   -4.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -1.3201   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -2.1128    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7119    3.2183   -0.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    1.6134   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -1.9434    1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831   -3.1192    2.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0349   -2.2464    4.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -1.5256    5.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -3.4647    4.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156   -1.6355    3.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494   -0.1409    4.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -0.3476    2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    1.7734    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478    1.8955    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    3.1238    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    4.9086    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    5.8104    3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1417    4.5333    4.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    2.7955    4.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    3.4171    5.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    0.7023   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -2.8850   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -2.2369   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.7874   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -2.1317   -3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -4.5900   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -4.2106   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -4.5315   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0847   -3.5978    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -3.0540    2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -4.4561    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043   -0.8528   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703    1.7711   -4.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    0.4733   -4.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    0.2911   -3.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    2.0075   -3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    3.4039   -3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    3.0156   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    3.2779   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    2.5537   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    1.3827   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    2.1436   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -3.6157    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -2.0291    6.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -1.5508    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -0.4946    5.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
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 32 73  1  0
 32 74  1  0
 32 75  1  0
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  C   UNK     0       4.988  -0.555   3.741  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.708   0.073   3.885  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.861  -0.337   2.887  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.765   0.431   1.716  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.480   1.766   1.596  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.578   2.926   1.933  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.609   3.726   3.017  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.616   4.850   3.164  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.574   3.604   4.163  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.934  -0.028   0.670  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.874   0.781  -0.430  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.213  -1.234   0.741  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.358  -1.807  -0.410  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.050  -1.800  -1.808  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.304  -2.574  -2.922  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.126  -4.059  -2.604  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.066  -2.426  -4.243  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.105  -1.320  -0.355  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.098  -2.113   0.281  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.767  -3.317   0.844  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.450  -1.734   0.306  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.518  -2.549   0.964  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.191  -3.477   2.103  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.682  -2.407   0.579  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.820  -0.530  -0.308  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.127  -0.106  -0.359  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.867   0.309  -0.901  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.523  -0.102  -0.943  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.557   0.670  -1.537  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.991   1.685  -2.474  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.360   1.024  -3.813  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.233   2.586  -2.712  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.144   2.511  -1.877  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.712   3.218  -0.704  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.318   1.613  -1.514  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.300  -1.943   1.960  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.583  -3.119   2.068  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.080  -1.486   3.044  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.035  -2.246   4.322  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.147  -1.526   5.639  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.852  -3.465   4.264  0.00  0.00           O+0
HETATM   42  H   UNK     0       4.916  -1.636   3.901  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.649  -0.141   4.508  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.431  -0.348   2.761  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.393   1.773   2.196  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.848   1.896   0.569  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.826   3.124   1.169  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.924   4.909   2.317  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.138   5.810   3.233  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.019   4.713   4.072  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.142   4.533   4.277  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.297   2.796   4.042  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.029   3.417   5.094  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.981   0.702  -0.815  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.335  -2.885  -0.225  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.053  -2.237  -1.692  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.226  -0.787  -2.176  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.689  -2.132  -3.064  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.307  -4.590  -3.459  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.552  -4.211  -1.759  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.084  -4.532  -2.364  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.065  -2.870  -4.178  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.181  -1.372  -4.514  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.528  -2.921  -5.059  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.887  -3.248   1.273  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.085  -3.598   2.725  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.414  -3.054   2.745  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.898  -4.456   1.719  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.704  -0.853  -0.076  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.670   1.771  -4.552  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.505   0.473  -4.220  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.166   0.291  -3.710  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.067   2.007  -3.129  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.002   3.404  -3.402  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.604   3.016  -1.775  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.478   3.278  -2.586  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.421   2.554  -0.053  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.899   1.383  -2.416  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.971   2.144  -0.810  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.937  -3.616   2.848  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.507  -2.029   6.370  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.181  -1.551   5.992  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.793  -0.495   5.560  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3    2   38    4                                                  
CONECT    4    5    3   10                                                  
CONECT    5    4    6   45   46                                             
CONECT    6    5    7   47                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   48   49   50                                             
CONECT    9    7   51   52   53                                             
CONECT   10   12   11    4                                                  
CONECT   11   10   54                                                       
CONECT   12   10   13   36                                                  
CONECT   13   18   12   14   55                                             
CONECT   14   15   13   56   57                                             
CONECT   15   14   16   17   58                                             
CONECT   16   15   59   60   61                                             
CONECT   17   15   62   63   64                                             
CONECT   18   19   28   13                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   65                                                       
CONECT   21   22   19   25                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   66   67   68                                             
CONECT   24   22                                                            
CONECT   25   26   21   27                                                  
CONECT   26   25   69                                                       
CONECT   27   28   35   25                                                  
CONECT   28   18   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   33   29   31   32                                             
CONECT   31   30   70   71   72                                             
CONECT   32   30   73   74   75                                             
CONECT   33   35   30   34   76                                             
CONECT   34   33   77                                                       
CONECT   35   27   33   78   79                                             
CONECT   36   37   12   38                                                  
CONECT   37   36   80                                                       
CONECT   38   39   36    3                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   81   82   83                                             
CONECT   41   39                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   20                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   26                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   37                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  170    0
END

RDKit          3D

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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₉

Average Mass

570.6790 Da

Monoisotopic Mass

570.28288 Da

IUPAC Name

1-{3-[(1S)-1-[(3R)-6-acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl]-3-methylbutyl]-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl}ethan-1-one

Traditional Name

1-{3-[(1S)-1-[(3R)-6-acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-8-yl]-3-methylbutyl]-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl}ethanone

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C([H])([H])[H])C(O[H])=C(C2=C1C([H])([H])[C@@]([H])(O[H])C(O2)(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C1=C(O[H])C(C(=O)C([H])([H])[H])=C(OC([H])([H])[H])C(=C1O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H42O9/c1-14(2)10-11-18-26(36)24(29(39)23(17(6)34)30(18)40-9)19(12-15(3)4)25-28(38)22(16(5)33)27(37)20-13-21(35)32(7,8)41-31(20)25/h10,15,19,21,35-39H,11-13H2,1-9H3/t19-,21+/m0/s1

InChI Key

KRYKWOWGDHFBOE-PZJWPPBQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acronychia pedunculata	JEOL database	Kouloura, E., et al, J. Nat. Prod. 75, 1270 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.26	ALOGPS
logP	6.9	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	5.81	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.32 m³·mol⁻¹	ChemAxon
Polarizability	62.09 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Kouloura, E., et al. (2012). Kouloura, E., et al, J. Nat. Prod. 75, 1270 (2012). J. Nat. Prod..

Showing NP-Card for acropyranol A (NP0036830)

MOL for NP0036830 (acropyranol A)

3D MOL for NP0036830 (acropyranol A)

3D SDF for NP0036830 (acropyranol A)

3D-SDF for NP0036830 (acropyranol A)

PDB for NP0036830 (acropyranol A)

3D PDB for NP0036830 (acropyranol A)

SMILES for NP0036830 (acropyranol A)

INCHI for NP0036830 (acropyranol A)

Structure for NP0036830 (acropyranol A)

3D Structure for NP0036830 (acropyranol A)