NP-MRD: Showing NP-Card for (+)-Aglacin A (NP0080432)

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Record Information

Version

2.0

Created at

2022-04-29 01:27:24 UTC

Updated at

2022-04-29 01:27:24 UTC

NP-MRD ID

NP0080432

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Aglacin A

Description

Aglacin A belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. (+)-Aglacin A is found in Aglaia cordata and Aglaia tomentosa. Based on a literature review very few articles have been published on aglacin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203272D          

 35 38  0  0  1  0            999 V2000
    4.1274    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
    4.0837   -2.8319    2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -2.0452    1.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741   -1.0541    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -0.8408    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    0.1322    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    0.3309    1.0981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7947   -0.4466    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    0.0142    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.7371    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -1.9278   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -2.6795   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753   -2.3232   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839   -2.3745   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -3.5933   -1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -3.5962   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -1.6488   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -2.1855   -0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -1.9360   -1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    1.2942    1.6347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8106    2.2626    0.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985    2.8026    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    3.8076   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968    2.4026    1.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    1.8075    2.2313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0759    3.2589    2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    3.7580    2.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    2.7278    1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    1.7857    1.0986 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1428    0.9166   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    0.7333   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    1.5193   -2.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    2.5131   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137   -0.2415   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -0.4739   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.3655   -2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -3.4011    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -3.5388    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -2.1751    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -1.4856    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    0.1002    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -0.3675    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796   -1.2548   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2204   -2.8744   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -2.7558    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676   -4.2784   -2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -3.8633   -2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079   -2.5890   -2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143   -1.1010   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -2.8377   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -1.6978   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    1.1193    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6802    3.6743   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719    3.7396   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193    4.8043    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493    1.1622    3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    3.7844    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    3.3342    3.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    3.1626    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    2.2089    2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245    2.0959    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    1.6839   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    2.0045   -2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5162    3.1335   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -1.3613   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0068   -2.4072   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 34 35  1  0
  5  6  1  0
  6 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19  8  1  0
  8  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 16 13  2  0
 13 14  1  0
 14 15  1  0
 13 10  1  0
 10 11  1  0
 11 12  1  0
 10  9  2  0
 33  3  1  0
  7  6  1  0
 24 28  1  0
  9  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
 29 61  1  0
 32 62  1  0
 32 63  1  0
 32 64  1  0
 35 65  1  0
 35 66  1  0
 35 67  1  0
  6 40  1  1
 28 60  1  6
 27 58  1  0
 27 59  1  0
 25 56  1  0
 25 57  1  0
 24 55  1  1
 19 51  1  1
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 22 54  1  0
 18 48  1  0
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 18 50  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
  9 41  1  0
M  END


  Mrv1652304292203272D          

 35 38  0  0  1  0            999 V2000
    4.1274    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1OC)[C@H]1[C@@H]2COC[C@H]2[C@@H](OC(C)=O)C2=C1C(OC)=C(OC)C(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O9/c1-13(27)35-23-15-10-20(30-4)25(32-6)26(33-7)22(15)21(16-11-34-12-17(16)23)14-8-18(28-2)24(31-5)19(9-14)29-3/h8-10,16-17,21,23H,11-12H2,1-7H3/t16-,17-,21+,23+/m1/s1

> <INCHI_KEY>
HYTRXFXLKNANPP-RVLCIERPSA-N

> <FORMULA>
C26H32O9

> <MOLECULAR_WEIGHT>
488.533

> <EXACT_MASS>
488.20463261

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.189952082943734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,4R,9R,9aS)-6,7,8-trimethoxy-9-(3,4,5-trimethoxyphenyl)-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-4-yl acetate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.170458559

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8349491483034437

> <JCHEM_POLAR_SURFACE_AREA>
90.91000000000003

> <JCHEM_REFRACTIVITY>
126.82169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,4R,9R,9aS)-6,7,8-trimethoxy-9-(3,4,5-trimethoxyphenyl)-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       7.705   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.799  -0.476   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   24                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22   15   23                                                       
CONECT   23   22                                                            
CONECT   24    6   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27   33                                                       
CONECT   33   32                                                            
CONECT   34   26   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₉

Average Mass

488.5330 Da

Monoisotopic Mass

488.20463 Da

IUPAC Name

(3aS,4R,9R,9aS)-6,7,8-trimethoxy-9-(3,4,5-trimethoxyphenyl)-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-4-yl acetate

Traditional Name

(3aS,4R,9R,9aS)-6,7,8-trimethoxy-9-(3,4,5-trimethoxyphenyl)-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-4-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)[C@H]1[C@@H]2COC[C@H]2[C@@H](OC(C)=O)C2=C1C(OC)=C(OC)C(OC)=C2

InChI Identifier

InChI=1S/C26H32O9/c1-13(27)35-23-15-10-20(30-4)25(32-6)26(33-7)22(15)21(16-11-34-12-17(16)23)14-8-18(28-2)24(31-5)19(9-14)29-3/h8-10,16-17,21,23H,11-12H2,1-7H3/t16-,17-,21+,23+/m1/s1

InChI Key

HYTRXFXLKNANPP-RVLCIERPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aglaia cordata	Plant	KNApSAcK
Aglaia tomentosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

Not Available

Direct Parent

Aryltetralin lignans

Alternative Parents

Substituents

1-aryltetralin lignan
Naphthofuran
Tetralin
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Hydrocarbon derivative
Organooxygen compound
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	3.33	ALOGPS
logP	2.17	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	90.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	126.82 m³·mol⁻¹	ChemAxon
Polarizability	51.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00045616

Chemspider ID

9929939

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11755236

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Aglacin A (NP0080432)

MOL for NP0080432 ((+)-Aglacin A)

3D MOL for NP0080432 ((+)-Aglacin A)

3D SDF for NP0080432 ((+)-Aglacin A)

3D-SDF for NP0080432 ((+)-Aglacin A)

PDB for NP0080432 ((+)-Aglacin A)

3D PDB for NP0080432 ((+)-Aglacin A)

SMILES for NP0080432 ((+)-Aglacin A)

INCHI for NP0080432 ((+)-Aglacin A)

Structure for NP0080432 ((+)-Aglacin A)

3D Structure for NP0080432 ((+)-Aglacin A)