NP-MRD: Showing NP-Card for 4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]pyran-2-one (NP0184682)

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Record Information

Version

2.0

Created at

2022-09-03 23:52:27 UTC

Updated at

2022-09-03 23:52:27 UTC

NP-MRD ID

NP0184682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]pyran-2-one

Description

ACHYRODIMER C belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on ACHYRODIMER C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042201522D          

 58 64  0  0  1  0            999 V2000
    5.5065    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984   -2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234   -2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9609   -3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3734   -3.8937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1984   -3.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6109   -4.6081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4359   -4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8484   -5.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1984   -5.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6109   -6.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3734   -5.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9609   -6.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9609   -4.6081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1359   -4.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234   -3.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984   -3.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -6.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -6.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -3.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -3.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -2.4647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0433   -2.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -1.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2808   -1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -2.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -1.0358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4558   -0.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -1.0358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1942   -0.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -1.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0192   -1.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  1  0  0  0
 11 24  1  0  0  0  0
 24 25  2  0  0  0  0
  8 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 27 35  1  0  0  0  0
 26 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  1  0  0  0
 40 53  1  0  0  0  0
 53 54  2  0  0  0  0
 37 54  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
  3 58  2  0  0  0  0
M  END

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
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   -0.1602   -5.7463   -3.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -5.3108   -2.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -6.1967   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -5.7361   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -6.5914    0.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950   -4.4501   -0.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914   -3.5393   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -2.0913   -0.6317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8880   -1.7318    0.3608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9251   -0.7890   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783   -0.8218    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0038    1.8951   -1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647    1.9930   -0.5121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2136    1.5508   -1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4428    1.3256   -0.8087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5250    1.0593   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1771   -0.0864   -2.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5180    2.1121    1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9923    3.7146   -0.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1856   -1.8874    0.5068 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4954   -1.8927   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678   -1.2673   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    0.1298   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993    0.6499   -1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328    1.9760   -0.9605 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1189   -7.2537   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -1.4073   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7240    1.9066   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4881    0.8204   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4042    0.0613   -3.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8360    2.7002    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1320    2.8970    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6527    2.6197   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5163    2.8199   -4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2074    2.0189   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6687    3.5352   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0321    4.6630   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1723    5.4469    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7243    3.8399    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6850    3.2554    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710    1.1892   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9885    0.5611    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278    1.8893   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 79  1  0
M  END


  Mrv1652309042201522D          

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    1.0192   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -2.4647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0433   -2.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -1.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2808   -1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -2.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -1.0358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4558   -0.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -1.0358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1942   -0.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -1.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0192   -1.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3631   -1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  1  0  0  0
 11 24  1  0  0  0  0
 24 25  2  0  0  0  0
  8 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 27 35  1  0  0  0  0
 26 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  1  0  0  0
 40 53  1  0  0  0  0
 53 54  2  0  0  0  0
 37 54  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
  3 58  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0184682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)OC(=C1)C1C(C(C1C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1=CC(OC)=CC(=O)O1)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O18/c1-51-21-11-23(55-27(43)13-21)31-29(17-3-7-19(8-4-17)53-39-37(49)35(47)33(45)25(15-41)57-39)32(24-12-22(52-2)14-28(44)56-24)30(31)18-5-9-20(10-6-18)54-40-38(50)36(48)34(46)26(16-42)58-40/h3-14,25-26,29-42,45-50H,15-16H2,1-2H3/t25-,26-,29?,30?,31?,32?,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1

> <INCHI_KEY>
GDLOSEKDTGZMKZ-IBBGILEKSA-N

> <FORMULA>
C40H44O18

> <MOLECULAR_WEIGHT>
812.774

> <EXACT_MASS>
812.252764577

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
80.69944113048435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxy-6-[3-(4-methoxy-2-oxo-2H-pyran-6-yl)-2,4-bis(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]-2H-pyran-2-one

> <JCHEM_LOGP>
-1.0194013066666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.42131284228655

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.899111779164967

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686494

> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994

> <JCHEM_REFRACTIVITY>
199.83880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      10.279   1.314   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.279  -0.226   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.945  -0.996   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.945  -2.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.611  -3.306   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.611  -4.846   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.700  -5.934   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.240  -5.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.010  -4.601   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.550  -4.601   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.320  -5.934   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.860  -5.934   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.630  -7.268   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.170  -7.268   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.940  -8.602   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.480  -8.602   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.250  -9.936   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.170  -9.936   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.940 -11.269   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.630  -9.936   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.860 -11.269   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.860  -8.602   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.320  -8.602   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.550  -7.268   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.010  -7.268   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.611  -7.023   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.611  -8.563   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.945  -9.333   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.945 -10.873   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.279 -11.643   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.279 -13.183   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.611 -11.643   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.278 -10.873   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.944 -11.643   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.278  -9.333   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.523  -5.934   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.983  -5.934   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.213  -7.268   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.673  -7.268   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.903  -5.934   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.363  -5.934   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.407  -4.601   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.947  -4.601   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.717  -3.267   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.257  -3.267   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.027  -4.601   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.947  -1.933   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.717  -0.600   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.407  -1.933   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.363  -0.600   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.363  -3.267   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.903  -3.267   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.673  -4.601   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.213  -4.601   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.278  -2.536   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.278  -0.996   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.944  -0.226   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       7.611  -0.226   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   58                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24   11   25                                                       
CONECT   25   24    8                                                       
CONECT   26    7   27   36                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   27                                                       
CONECT   36   26    6   37                                                  
CONECT   37   36   38   54                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
CONECT   53   40   54                                                       
CONECT   54   53   37                                                       
CONECT   55    5   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56    3                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄O₁₈

Average Mass

812.7740 Da

Monoisotopic Mass

812.25276 Da

IUPAC Name

4-methoxy-6-[3-(4-methoxy-2-oxo-2H-pyran-6-yl)-2,4-bis(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]-2H-pyran-2-one

Traditional Name

4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]pyran-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)OC(=C1)C1C(C(C1C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1=CC(OC)=CC(=O)O1)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C40H44O18/c1-51-21-11-23(55-27(43)13-21)31-29(17-3-7-19(8-4-17)53-39-37(49)35(47)33(45)25(15-41)57-39)32(24-12-22(52-2)14-28(44)56-24)30(31)18-5-9-20(10-6-18)54-40-38(50)36(48)34(46)26(16-42)58-40/h3-14,25-26,29-42,45-50H,15-16H2,1-2H3/t25-,26-,29?,30?,31?,32?,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1

InChI Key

GDLOSEKDTGZMKZ-IBBGILEKSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyranone
Monosaccharide
Oxane
Monocyclic benzene moiety
Fatty acyl
Pyran
Benzenoid
Vinylogous ester
Heteroaromatic compound
Lactone
Secondary alcohol
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	ChemAxon
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	199.84 m³·mol⁻¹	ChemAxon
Polarizability	80.7 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

C00042190

Chemspider ID

9472342

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11297362

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]pyran-2-one (NP0184682)

MOL for NP0184682 (4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]pyran-2-one)

3D MOL for NP0184682 (4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]pyran-2-one)

3D SDF for NP0184682 (4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]pyran-2-one)

3D-SDF for NP0184682 (4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]pyran-2-one)

PDB for NP0184682 (4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]pyran-2-one)

3D PDB for NP0184682 (4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]pyran-2-one)

SMILES for NP0184682 (4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]pyran-2-one)

INCHI for NP0184682 (4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]pyran-2-one)

Structure for NP0184682 (4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]pyran-2-one)

3D Structure for NP0184682 (4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)cyclobutyl]pyran-2-one)