NP-MRD: Showing NP-Card for 4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1h-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0249887)

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Record Information

Version

2.0

Created at

2022-09-07 12:34:28 UTC

Updated at

2022-09-07 12:34:28 UTC

NP-MRD ID

NP0249887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1h-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Description

4-{6-[4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1,4-dihydronaphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. 4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1h-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Eutrema salsugineum. 4-{6-[4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1,4-dihydronaphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181501432D          

 57 62  0  0  0  0            999 V2000
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  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   -3.7125    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   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
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 O   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
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 24 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 21 50  1  0  0  0  0
 50 51  1  0  0  0  0
 17 51  1  0  0  0  0
  5 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  2  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   13.1940   -3.6844    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7032   -2.3982    1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9377   -1.2477    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5635   -1.3546    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7773   -0.2603    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3693   -0.2769    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092   -1.3939    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -1.3616   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6752   -2.4554   -0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513   -0.2014   -0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -0.0855   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315   -0.0160   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    0.1048   -2.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    0.1552   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    0.3081   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    0.3975   -2.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815    0.5490   -2.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    0.6379   -4.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    0.6042   -1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.5078   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    0.5787    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    0.7427    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081    0.8027    1.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050    0.8395   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159    1.0483   -1.3545 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0942    3.3117   -1.5207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0541    3.9952   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5591    5.1879   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4318    3.1508   -0.8137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4185    3.9498   -1.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5684    0.8659   -0.3640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9835   -0.4888   -0.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1119   -0.9085    0.9994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4609   -1.2104    1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6563   -2.2712    2.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1243   -2.3381    2.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9286   -2.5286    1.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2493   -3.5208    1.2582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8528   -3.4560   -0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635   -3.4100    1.0524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1216   -4.3323    1.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028   -2.0585    1.3384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7130   -1.9285    2.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    0.7651   -2.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    0.8510   -3.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    0.3403   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    0.0843    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -0.0332    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3753    0.9862    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7102    1.1446    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2792    2.4100    1.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4391    3.5268    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4791    0.0002    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8297    0.0960    1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8200   -3.8071   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0424   -4.4005    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4142   -3.9515    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1321   -2.3407    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789    0.6414    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340   -2.3288    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4414   -0.0547   -2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    0.1513   -3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    0.3569   -3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    0.5064    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    0.7275    2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245    0.1847   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277    4.0511   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    3.3564    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809    4.3317   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050    4.9468    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2755    3.4397    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5266    3.8657   -2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6350    1.4581   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9834    1.2846   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2413   -3.0303   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6464   -2.8296    3.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    0.9628   -3.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    1.1523    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -0.6203    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    0.1226    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348   -0.0892    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7608    1.8638    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004181501432D          

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 30 32  1  0  0  0  0
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 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 24 47  2  0  0  0  0
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 49 50  2  0  0  0  0
 21 50  1  0  0  0  0
 50 51  1  0  0  0  0
 17 51  1  0  0  0  0
  5 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  2  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H42O18/c1-52-23-9-16(10-24(53-2)30(23)45)3-8-27(44)54-20-6-4-17(5-7-20)18-11-19-13-22(43)29(33(48)28(19)21(42)12-18)37-38(35(50)32(47)25(14-40)55-37)57-39-36(51)34(49)31(46)26(15-41)56-39/h3-10,12-13,25-26,31-32,34-41,43,45-51H,11,14-15H2,1-2H3

> <INCHI_KEY>
RLUNZDBRDATPEN-UHFFFAOYSA-N

> <FORMULA>
C39H42O18

> <MOLECULAR_WEIGHT>
798.747

> <EXACT_MASS>
798.237114512

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
80.76821985090069

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1,4-dihydronaphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.890677970666666

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.839650905294386

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.400492638319028

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775777755527

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
195.74630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1H-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18   51                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   50                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   47                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
CONECT   47   24   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   21   51                                                  
CONECT   51   50   17                                                       
CONECT   52    5   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53    3   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1,4-dihydronaphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₉H₄₂O₁₈

Average Mass

798.7470 Da

Monoisotopic Mass

798.23711 Da

IUPAC Name

4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1,4-dihydronaphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1H-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3C2)=CC(OC)=C1O

InChI Identifier

InChI=1S/C39H42O18/c1-52-23-9-16(10-24(53-2)30(23)45)3-8-27(44)54-20-6-4-17(5-7-20)18-11-19-13-22(43)29(33(48)28(19)21(42)12-18)37-38(35(50)32(47)25(14-40)55-37)57-39-36(51)34(49)31(46)26(15-41)56-39/h3-10,12-13,25-26,31-32,34-41,43,45-51H,11,14-15H2,1-2H3

InChI Key

RLUNZDBRDATPEN-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
Thellungiella salsuginea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Disaccharide
C-glycosyl compound
Methoxyphenol
Phenol ester
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Styrene
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Monocyclic benzene moiety
Oxane
Vinylogous acid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ketone
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Alcohol
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.4	ALOGPS
logP	0.89	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	291.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	195.75 m³·mol⁻¹	ChemAxon
Polarizability	80.77 Å³	ChemAxon
Number of Rings	6	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 4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1h-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0249887)

MOL for NP0249887 (4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1h-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0249887 (4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1h-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0249887 (4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1h-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0249887 (4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1h-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

PDB for NP0249887 (4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1h-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0249887 (4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1h-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0249887 (4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1h-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0249887 (4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1h-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

Structure for NP0249887 (4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1h-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0249887 (4-{6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-4-oxo-1h-naphthalen-2-yl}phenyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)