NP-MRD: Showing NP-Card for (-)-Kunzeaphlogin B (NP0073596)

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Record Information

Version

2.0

Created at

2022-04-28 18:48:54 UTC

Updated at

2022-04-28 18:48:54 UTC

NP-MRD ID

NP0073596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Kunzeaphlogin B

Description

[(2R,3S,4R,5R,6S)-6-{2,6-dihydroxy-3-[(2R)-2-methylbutanoyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}phenyl}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 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. (-)-Kunzeaphlogin B is found in Kunzea ambigua. Based on a literature review very few articles have been published on [(2R,3S,4R,5R,6S)-6-{2,6-dihydroxy-3-[(2R)-2-methylbutanoyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}phenyl}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220482D          

 59 63  0  0  1  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  5  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 11 27  1  6  0  0  0
 10 28  1  1  0  0  0
  9 29  1  6  0  0  0
  4 30  1  0  0  0  0
  2 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  0  0  0  0
 48 52  1  0  0  0  0
 47 53  1  0  0  0  0
  1 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
   -2.0212   -5.1751   -2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   -5.7476   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -4.8309   -0.5398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7883   -4.4430   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -3.6378    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -3.5327   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -2.5181    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -1.3522    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -1.2373    0.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -1.1252    0.4232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5911    0.2036    0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799    0.2949   -0.4314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0323    1.4273   -1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3569    1.8438   -1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950    2.5668   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1572    2.7839    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2579    3.0630   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0619    3.0015   -1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3549    3.4842   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1826    3.4410   -2.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8604   -0.5341    0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    0.1725    0.2399 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6603    0.1699   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454    0.9045   -1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836    2.2928   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7787    2.8507   -0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    3.0416   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3504    2.4793   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015    3.2465   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7338    2.5860   -1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3916    4.6032   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5517    5.3804   -1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0535    6.5799   -0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1752   -3.5338    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2829   -4.7427   -2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6600    1.1441   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7879   -0.3222    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4663    1.3960   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7918    1.5784   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4586    4.9692   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8751    7.1386   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    4.9265   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -0.3177    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797    0.9096    2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442   -2.3607    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57100  1  0
 59101  1  0
M  END


  Mrv1652304282220482D          

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    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  5  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  1  0  0  0
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 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
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 10 28  1  1  0  0  0
  9 29  1  6  0  0  0
  4 30  1  0  0  0  0
  2 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  0  0  0  0
 48 52  1  0  0  0  0
 47 53  1  0  0  0  0
  1 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)C1=C(O[C@@H]2O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C(O)C([C@@H]2O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O22/c1-3-11(2)24(43)23-19(58-37-33(52)31(50)28(47)21(59-37)10-56-36(54)13-6-17(41)26(45)18(42)7-13)8-14(38)22(29(23)48)34-32(51)30(49)27(46)20(57-34)9-55-35(53)12-4-15(39)25(44)16(40)5-12/h4-8,11,20-21,27-28,30-34,37-42,44-52H,3,9-10H2,1-2H3/t11-,20-,21-,27-,28-,30+,31+,32-,33-,34+,37-/m1/s1

> <INCHI_KEY>
MYPFOAFOOATIIJ-RKRVUYHUSA-N

> <FORMULA>
C37H42O22

> <MOLECULAR_WEIGHT>
838.721

> <EXACT_MASS>
838.216772992

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
80.2866234849941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R,6S)-6-{2,6-dihydroxy-3-[(2R)-2-methylbutanoyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}phenyl}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.1021069290000003

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.906611394859026

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.279304134310284

> <JCHEM_PKA_STRONGEST_BASIC>
-4.768154203918098

> <JCHEM_POLAR_SURFACE_AREA>
380.58000000000004

> <JCHEM_REFRACTIVITY>
192.99800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6S)-6-{2,6-dihydroxy-3-[(2R)-2-methylbutanoyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}phenyl}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      21.339 -13.860   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.006 -12.320   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      24.006  -9.240   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2    6   54                                                  
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22                                                            
CONECT   25   21                                                            
CONECT   26   20                                                            
CONECT   27   11                                                            
CONECT   28   10                                                            
CONECT   29    9                                                            
CONECT   30    4                                                            
CONECT   31    2   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49                                                            
CONECT   52   48                                                            
CONECT   53   47                                                            
CONECT   54    1   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4R,5R,6S)-6-{2,6-dihydroxy-3-[(2R)-2-methylbutanoyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}phenyl}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₇H₄₂O₂₂

Average Mass

838.7210 Da

Monoisotopic Mass

838.21677 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)C1=C(O[C@@H]2O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C(O)C([C@@H]2O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)=C1O

InChI Identifier

InChI=1S/C37H42O22/c1-3-11(2)24(43)23-19(58-37-33(52)31(50)28(47)21(59-37)10-56-36(54)13-6-17(41)26(45)18(42)7-13)8-14(38)22(29(23)48)34-32(51)30(49)27(46)20(57-34)9-55-35(53)12-4-15(39)25(44)16(40)5-12/h4-8,11,20-21,27-28,30-34,37-42,44-52H,3,9-10H2,1-2H3/t11-,20-,21-,27-,28-,30+,31+,32-,33-,34+,37-/m1/s1

InChI Key

MYPFOAFOOATIIJ-RKRVUYHUSA-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
Kunzea ambigua	Plant	KNApSAcK

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 of mono- or disaccharide
Fatty acyl glycoside
Alkyl-phenylketone
Galloyl ester
Gallic acid or derivatives
Alkyl glycoside
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
C-glycosyl compound
Butyrophenone
Benzoate ester
Phenylketone
Pyrogallol derivative
Phenylpropane
Benzoic acid or derivatives
Benzenetriol
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
Resorcinol
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
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	1.62	ALOGPS
logP	1.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.28	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	380.58 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	193 m³·mol⁻¹	ChemAxon
Polarizability	80.29 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163105136

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Kunzeaphlogin B (NP0073596)

MOL for NP0073596 ((-)-Kunzeaphlogin B)

3D MOL for NP0073596 ((-)-Kunzeaphlogin B)

3D SDF for NP0073596 ((-)-Kunzeaphlogin B)

3D-SDF for NP0073596 ((-)-Kunzeaphlogin B)

PDB for NP0073596 ((-)-Kunzeaphlogin B)

3D PDB for NP0073596 ((-)-Kunzeaphlogin B)

SMILES for NP0073596 ((-)-Kunzeaphlogin B)

INCHI for NP0073596 ((-)-Kunzeaphlogin B)

Structure for NP0073596 ((-)-Kunzeaphlogin B)

3D Structure for NP0073596 ((-)-Kunzeaphlogin B)