NP-MRD: Showing NP-Card for 2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate (NP0307518)

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Record Information

Version

2.0

Created at

2022-09-11 00:41:38 UTC

Updated at

2022-09-11 00:41:38 UTC

NP-MRD ID

NP0307518

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate

Description

2,4,6-Trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate 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. 2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate is found in Anodendron affine. 2,4,6-Trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171515412D          

 53 56  0  0  0  0            999 V2000
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    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
   -5.0013   -3.7125    0.0000 O   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
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   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
   -9.2881   -6.1875    0.0000 C   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   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   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
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   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  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 25 43  1  0  0  0  0
 43 44  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  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
 48 50  1  0  0  0  0
 45 51  2  0  0  0  0
 15 51  1  0  0  0  0
 11 52  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
   -3.9413   -5.1764   -2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827   -5.0697   -0.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9414   -1.6625    0.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7484   -1.0888   -0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471   -0.2103    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    0.0454    1.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    0.4239    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.2625    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    1.8818    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    2.7883    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    4.2063    1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    5.0958    2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414    4.7578    3.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    6.4738    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    1.6640   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    2.2552   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    1.7350   -0.8628 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7871    2.2313    0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    1.3432    0.5688 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3008    0.3216    1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595   -0.6151    1.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805   -1.5349    2.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3205   -1.4816    4.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736   -2.2698    4.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556   -3.7295    3.9445 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0475    0.8198   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    0.4845   -2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    1.5081   -3.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    2.6846   -3.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    3.4060   -2.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    3.4638   -5.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    0.2201   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -1.2959   -0.6428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6860   -0.1222   -0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1907   -2.2990   -0.7254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9775   -1.9060   -1.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2291   -1.5337   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7799   -3.7073   -0.9975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3698   -4.6194   -0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9159    4.5043    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    3.8309    3.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    4.6232    4.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    5.5898    3.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    7.0942    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202    6.9365    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678    6.5027    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093    0.6417   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    1.8925    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    0.8358    2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.2324    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -1.2534    2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107   -1.9230    3.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418   -2.1007    5.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5982   -4.9290    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0903   -0.4837   -3.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4929    2.7712   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    4.2737   -3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    3.9460   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791    3.1501   -5.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    4.5356   -4.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    3.2779   -5.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -0.4330   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6884   -1.0367   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8241    0.5463   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46 99  1  0
  4 58  1  1
  5 59  1  0
M  END


  Mrv1533004171515412D          

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   -8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   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  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 39  1  0  0  0  0
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 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 25 43  1  0  0  0  0
 43 44  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 48 50  1  0  0  0  0
 45 51  2  0  0  0  0
 15 51  1  0  0  0  0
 11 52  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(OC)C(O)C(OC(=O)C2=CC(CC=C(C)C)=C(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(CC=C(C)C)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O17/c1-15(2)7-9-17-11-19(34(46)52-33-28(44)31(47-5)27(43)32(48-6)29(33)45)12-18(10-8-16(3)4)30(17)53-36-26(42)24(40)23(39)21(51-36)14-50-35-25(41)22(38)20(37)13-49-35/h7-8,11-12,20-29,31-33,35-45H,9-10,13-14H2,1-6H3

> <INCHI_KEY>
YKZBDFFSLHTOBW-UHFFFAOYSA-N

> <FORMULA>
C36H54O17

> <MOLECULAR_WEIGHT>
758.811

> <EXACT_MASS>
758.336100279

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
76.75660385184113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.25545691600000087

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.30057496879314

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.844705693177024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486859975107455

> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994

> <JCHEM_REFRACTIVITY>
184.16110000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   52                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   51                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   43                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30   38                                                  
CONECT   38   37                                                            
CONECT   39   27   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   25   44                                                  
CONECT   44   43                                                            
CONECT   45   23   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   45   15                                                       
CONECT   52   11    3   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Value	Source
2,4,6-Trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoic acid	Generator

Chemical Formula

C₃₆H₅₄O₁₇

Average Mass

758.8110 Da

Monoisotopic Mass

758.33610 Da

IUPAC Name

2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate

Traditional Name

2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate

CAS Registry Number

Not Available

SMILES

COC1C(O)C(OC)C(O)C(OC(=O)C2=CC(CC=C(C)C)=C(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(CC=C(C)C)=C2)C1O

InChI Identifier

InChI=1S/C36H54O17/c1-15(2)7-9-17-11-19(34(46)52-33-28(44)31(47-5)27(43)32(48-6)29(33)45)12-18(10-8-16(3)4)30(17)53-36-26(42)24(40)23(39)21(51-36)14-50-35-25(41)22(38)20(37)13-49-35/h7-8,11-12,20-29,31-33,35-45H,9-10,13-14H2,1-6H3

InChI Key

YKZBDFFSLHTOBW-UHFFFAOYSA-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

Species Name	Source	Reference
Anodendron affine	LOTUS Database	35616633

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
Disaccharide
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Cyclohexanol
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ether
Acetal
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
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	0.25	ALOGPS
logP	-0.26	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	263.75 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	184.16 m³·mol⁻¹	ChemAxon
Polarizability	76.76 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate (NP0307518)

MOL for NP0307518 (2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

3D MOL for NP0307518 (2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

3D SDF for NP0307518 (2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

3D-SDF for NP0307518 (2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

PDB for NP0307518 (2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

3D PDB for NP0307518 (2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

SMILES for NP0307518 (2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

INCHI for NP0307518 (2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

Structure for NP0307518 (2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)

3D Structure for NP0307518 (2,4,6-trihydroxy-3,5-dimethoxycyclohexyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate)