NP-MRD: Showing NP-Card for 4-{6-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1h-naphthalen-2-yl}phenyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0271036)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 17:11:30 UTC

Updated at

2022-09-08 17:11:30 UTC

NP-MRD ID

NP0271036

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

4-{6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1,4-dihydronaphthalen-2-yl}phenyl (2E)-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-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1h-naphthalen-2-yl}phenyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Eutrema salsugineum. Based on a literature review very few articles have been published on 4-{6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1,4-dihydronaphthalen-2-yl}phenyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082219112D          

 58 63  0  0  1  0            999 V2000
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    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    3.3000    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
   -5.0013    2.0625    0.0000 C   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   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
   -2.8579    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  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   -1.6500    0.0000 C   0  0  2  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
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  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   -2.8875    0.0000 C   0  0  2  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
    2.8579   -2.4750    0.0000 C   0  0  1  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
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  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
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  1  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
    1.4289   -4.9500    0.0000 C   0  0  2  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   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  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
   -6.4302    2.0625    0.0000 C   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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    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
  5  6  1  0  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  1  0  0  0
 25 48  2  0  0  0  0
 19 48  1  0  0  0  0
 48 49  1  0  0  0  0
 20 50  1  0  0  0  0
 15 50  1  0  0  0  0
 14 51  1  0  0  0  0
 51 52  2  0  0  0  0
 11 52  1  0  0  0  0
  5 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  2  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
   12.7098    4.5691    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4781    3.3863    0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8269    2.1822    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4558    2.0570    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7950    0.8778    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3596    0.7298   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303    1.7400   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751    1.5246   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    2.5229   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    0.2934   -0.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    0.1183   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    0.5242   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    0.3396   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -0.2452   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -0.4283   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963    0.0332   -1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.1133   -2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    0.3465   -3.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -0.7936   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -1.2692    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -1.9291    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -2.0827    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863   -2.7473    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -3.2465    3.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641   -1.6022   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065   -1.8537    0.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7466   -3.2256   -0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9871   -3.5471    0.1495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1710   -5.0587    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4338   -5.3117    0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9992   -2.9931   -0.8410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1282   -2.6140   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3739   -1.8750   -1.6541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6553   -2.3636   -2.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4342   -1.0413   -0.7932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2240   -0.2778    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0580    1.0820   -0.0894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4162    1.6780    1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8768    2.8683    0.5473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0036    3.5382    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845    3.8644    2.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9356    3.7791   -0.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6956    4.1298   -1.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3221    3.2002    0.1127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8774    3.5014    1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4108    1.7309   -0.1840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0467    1.4871   -1.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761   -0.9611   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391   -0.4782   -2.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -1.1299    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237   -0.6561    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -0.4733    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6218   -0.2593   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9805   -0.2132    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7310   -1.3721    0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0451   -2.6119   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.0183    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9335    1.1149    0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466    5.4804    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9742    4.6392   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1565    4.6181    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    2.9788    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9555   -0.2521   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275    2.7186    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    0.9857   -2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962    0.6725   -2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    0.5642   -2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -2.3039    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -3.8412    2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217   -3.9874    3.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -2.4660    3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8120   -1.8730    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0872   -3.1075    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0732   -5.5192   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242   -5.4496    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5273   -6.2546    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2416   -3.8115   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6211   -1.9724   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2109   -1.2524   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -1.5590   -3.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9444   -0.2889   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3960    1.3056   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    2.5915   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    2.9491    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557    4.5035    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692    4.4898    3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9129    4.7181    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0710    3.4295   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9695    3.7290   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6055    4.4537    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0200    1.2673    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8436    0.9452   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.0224   -2.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -0.6874    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -2.1957    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -1.1303    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183   -0.7986    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1196   -1.2185   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5866   -2.6262   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7016   -3.4829   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2305   -2.7100    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5082    0.3074    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 51  1  0
 51 52  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 50  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 25 48  2  0
 48 49  1  0
  5 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 54 57  2  0
 57 58  1  0
 57  3  1  0
 52 11  1  0
 50 15  1  0
 35 26  1  0
 46 37  1  0
 48 19  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  4 62  1  0
  6 63  1  0
  7 64  1  0
 12 65  1  0
 13 66  1  0
 51 96  1  0
 52 97  1  0
 16 67  1  0
 50 94  1  0
 50 95  1  0
 21 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  1
 28 73  1  1
 29 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  6
 32 78  1  0
 33 79  1  6
 34 80  1  0
 35 81  1  6
 37 82  1  6
 39 83  1  6
 40 84  1  0
 40 85  1  0
 41 86  1  0
 42 87  1  1
 43 88  1  0
 44 89  1  6
 45 90  1  0
 46 91  1  1
 47 92  1  0
 49 93  1  0
 53 98  1  0
 56 99  1  0
 56100  1  0
 56101  1  0
 58102  1  0
M  END


  Mrv1652309082219112D          

 58 63  0  0  1  0            999 V2000
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    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    3.3000    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
   -5.0013    2.0625    0.0000 C   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   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
   -2.8579    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  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   -1.6500    0.0000 C   0  0  2  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
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  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   -2.8875    0.0000 C   0  0  2  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
    2.8579   -2.4750    0.0000 C   0  0  1  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
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  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
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  1  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
    1.4289   -4.9500    0.0000 C   0  0  2  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   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  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
   -6.4302    2.0625    0.0000 C   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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    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
  5  6  1  0  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  1  0  0  0
 25 48  2  0  0  0  0
 19 48  1  0  0  0  0
 48 49  1  0  0  0  0
 20 50  1  0  0  0  0
 15 50  1  0  0  0  0
 14 51  1  0  0  0  0
 51 52  2  0  0  0  0
 11 52  1  0  0  0  0
  5 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  2  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0271036

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC2=CC=C(C=C2)C2=CC(=O)C3=C(C2)C=C(OC)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C3O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O18/c1-52-23-14-20-12-19(18-5-7-21(8-6-18)55-28(44)9-4-17-10-24(53-2)31(45)25(11-17)54-3)13-22(43)29(20)34(48)30(23)38-39(36(50)33(47)26(15-41)56-38)58-40-37(51)35(49)32(46)27(16-42)57-40/h4-11,13-14,26-27,32-33,35-42,45-51H,12,15-16H2,1-3H3/b9-4+/t26-,27-,32-,33-,35+,36+,37-,38+,39-,40+/m1/s1

> <INCHI_KEY>
ILBVZOLLNJGGNA-VGVAUQSOSA-N

> <FORMULA>
C40H44O18

> <MOLECULAR_WEIGHT>
812.774

> <EXACT_MASS>
812.252764577

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
83.6194967890714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.0365720266666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.291248517567942

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.127247480523367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6450256078055574

> <JCHEM_POLAR_SURFACE_AREA>
280.81999999999994

> <JCHEM_REFRACTIVITY>
200.2286

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -0.000   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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -14.670   3.850   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -14.670   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   52                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   51                                                  
CONECT   15   14   16   50                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   48                                                  
CONECT   20   19   21   50                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   48                                                  
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   37   47                                                  
CONECT   47   46                                                            
CONECT   48   25   19   49                                                  
CONECT   49   48                                                            
CONECT   50   20   15                                                       
CONECT   51   14   52                                                       
CONECT   52   51   11                                                       
CONECT   53    5   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₀H₄₄O₁₈

Average Mass

812.7740 Da

Monoisotopic Mass

812.25276 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC2=CC=C(C=C2)C2=CC(=O)C3=C(C2)C=C(OC)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C3O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C40H44O18/c1-52-23-14-20-12-19(18-5-7-21(8-6-18)55-28(44)9-4-17-10-24(53-2)31(45)25(11-17)54-3)13-22(43)29(20)34(48)30(23)38-39(36(50)33(47)26(15-41)56-38)58-40-37(51)35(49)32(46)27(16-42)57-40/h4-11,13-14,26-27,32-33,35-42,45-51H,12,15-16H2,1-3H3/b9-4+/t26-,27-,32-,33-,35+,36+,37-,38+,39-,40+/m1/s1

InChI Key

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

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

163188982

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-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1h-naphthalen-2-yl}phenyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0271036)

MOL for NP0271036 (4-{6-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1h-naphthalen-2-yl}phenyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0271036 (4-{6-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1h-naphthalen-2-yl}phenyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0271036 (4-{6-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1h-naphthalen-2-yl}phenyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0271036 (4-{6-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1h-naphthalen-2-yl}phenyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

PDB for NP0271036 (4-{6-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1h-naphthalen-2-yl}phenyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0271036 (4-{6-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1h-naphthalen-2-yl}phenyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0271036 (4-{6-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1h-naphthalen-2-yl}phenyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0271036 (4-{6-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1h-naphthalen-2-yl}phenyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

Structure for NP0271036 (4-{6-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1h-naphthalen-2-yl}phenyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0271036 (4-{6-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1h-naphthalen-2-yl}phenyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)