NP-MRD: Showing NP-Card for 2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0308678)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 02:38:49 UTC

Updated at

2022-09-11 02:38:49 UTC

NP-MRD ID

NP0308678

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

2-[(2-{[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. 2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Petunia hybrida. 2-[(2-{[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309181720022D          

 56 61  0  0  0  0            999 V2000
    5.7158    3.3000    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
    7.1447    0.0000    0.0000 C   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
    2.8579    0.8250    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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    0.0000    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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
    4.2868    0.8250    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
    7.1447    2.4750    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
    6.4302    2.0625    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
    5.7158   -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
    6.4302   -1.2375    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
    6.4302   -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
    1.4289   -1.6500    0.0000 C   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
    3.5724   -3.7125    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
    2.1434   -1.2375    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
    3.5724   -2.8875    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   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
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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
    1.4289    0.0000    0.0000 O   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
    2.1434   -2.8875    0.0000 O   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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  2  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 21 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
  9 25  1  4  0  0  0
 26 20  2  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 16  1  0  0  0  0
 33 29  1  0  0  0  0
 33 32  2  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 13  1  0  0  0  0
 39 14  1  0  0  0  0
 40 17  1  0  0  0  0
 41 18  1  0  0  0  0
 42 19  1  0  0  0  0
 43 20  1  0  0  0  0
 44 25  2  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47 29  2  0  0  0  0
 48 30  1  0  0  0  0
 49 31  1  0  0  0  0
 50  1  1  0  0  0  0
 50 21  1  0  0  0  0
 51 22  1  0  0  0  0
 51 32  1  0  0  0  0
 52 23  1  0  0  0  0
 52 36  1  0  0  0  0
 53 24  1  0  0  0  0
 53 37  1  0  0  0  0
 54 25  1  0  0  0  0
 54 34  1  0  0  0  0
 55 33  1  0  0  0  0
 55 37  1  0  0  0  0
 56 35  1  0  0  0  0
 56 36  1  0  0  0  0
M  END

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
    4.8401    1.0672   -4.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    0.0956   -4.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -0.9705   -3.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368   -1.0834   -2.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014   -2.1109   -1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821   -2.2640   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256   -1.8101    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -0.9554    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -0.4137   -0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -0.6573    1.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    0.1713    1.7536 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1974   -0.3741    2.5552 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1082    0.5194    2.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -0.1291    2.0254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3723    0.4850    0.6426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4201    0.0701   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -0.4502   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    0.0471   -1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093    1.2545   -2.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580    1.8652   -3.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    2.9535   -4.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694    3.4883   -4.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    4.6089   -4.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    2.9275   -3.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    1.8027   -2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751   -0.6106   -2.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553   -1.6856   -2.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3708   -2.2970   -2.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9860   -3.4532   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0096   -4.0608   -3.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6071   -4.0249   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795   -3.4260   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2307   -4.0241    0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678   -2.2630   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662   -1.6405   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -2.1007    0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    1.8705    0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    2.2844    1.6541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3874    3.0592    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    4.1900    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    1.1988    2.4087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7436    1.8224    3.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    0.2270    3.0196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7045   -0.9184    3.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -0.5772    3.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    0.3345    4.5673 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0062   -0.3278    5.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -0.9681    6.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    1.2515    3.8195 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3704    2.4261    4.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606    1.5156    2.4075 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4814    2.2462    2.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293   -3.0522   -2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333   -2.9157   -3.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606   -1.8849   -4.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462   -1.7131   -5.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    0.6516   -3.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254    1.4735   -3.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    1.9479   -4.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264   -0.2879   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -2.9533    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812   -2.2249    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    0.4223    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -1.3395    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -1.1889    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    0.2780    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625    1.4257   -3.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479    3.3590   -4.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    5.5202   -4.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    3.3435   -3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    1.3698   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6864   -1.8662   -3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9810   -3.8312   -2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910   -4.9418   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5842   -3.8278    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    2.9974    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617    3.3561    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891    2.3551    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    4.9851    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    0.7043    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    1.0711    4.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    0.7519    3.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -1.1264    4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    0.9923    5.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620    0.4229    6.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -1.1142    5.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -1.9279    6.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906    0.7174    3.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    2.5991    5.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842    2.0869    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167    3.0846    1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490   -3.9101   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773   -3.6582   -4.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248   -2.3377   -6.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 55  2  0
 55 56  1  0
 55 54  1  0
 54 53  2  0
 53  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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 15 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 12 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
  5  4  2  0
  4  3  1  0
 51 11  1  0
 43 14  1  0
 35 17  1  0
 25 19  1  0
 34 27  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
 56 94  1  0
 54 93  1  0
 53 92  1  0
  6 61  1  0
  7 62  1  0
 11 63  1  6
 12 64  1  6
 14 65  1  6
 15 66  1  6
 28 72  1  0
 30 73  1  0
 31 74  1  0
 33 75  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 38 76  1  1
 39 77  1  0
 39 78  1  0
 40 79  1  0
 41 80  1  6
 42 81  1  0
 43 82  1  1
 44 83  1  0
 46 84  1  1
 47 85  1  0
 47 86  1  0
 48 87  1  0
 49 88  1  6
 50 89  1  0
 51 90  1  6
 52 91  1  0
  4 60  1  0
M  END


  Mrv1652309181720022D          

 56 61  0  0  0  0            999 V2000
    5.7158    3.3000    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
    7.1447    0.0000    0.0000 C   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
    2.8579    0.8250    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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    0.0000    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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
    4.2868    0.8250    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
    7.1447    2.4750    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
    6.4302    2.0625    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
    5.7158   -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
    6.4302   -1.2375    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
    6.4302   -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
    1.4289   -1.6500    0.0000 C   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
    3.5724   -3.7125    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
    2.1434   -1.2375    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
    3.5724   -2.8875    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   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
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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
    1.4289    0.0000    0.0000 O   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
    2.1434   -2.8875    0.0000 O   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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  2  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 21 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
  9 25  1  4  0  0  0
 26 20  2  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 16  1  0  0  0  0
 33 29  1  0  0  0  0
 33 32  2  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 13  1  0  0  0  0
 39 14  1  0  0  0  0
 40 17  1  0  0  0  0
 41 18  1  0  0  0  0
 42 19  1  0  0  0  0
 43 20  1  0  0  0  0
 44 25  2  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47 29  2  0  0  0  0
 48 30  1  0  0  0  0
 49 31  1  0  0  0  0
 50  1  1  0  0  0  0
 50 21  1  0  0  0  0
 51 22  1  0  0  0  0
 51 32  1  0  0  0  0
 52 23  1  0  0  0  0
 52 36  1  0  0  0  0
 53 24  1  0  0  0  0
 53 37  1  0  0  0  0
 54 25  1  0  0  0  0
 54 34  1  0  0  0  0
 55 33  1  0  0  0  0
 55 37  1  0  0  0  0
 56 35  1  0  0  0  0
 56 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308678

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(C=CC(=O)OC2C(OC3C(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)42)3-9-25(44)54-34-30(48)27(45)23(13-38)52-36(34)56-35-31(49)28(46)24(14-39)53-37(35)55-33-29(47)26-20(43)11-18(41)12-22(26)51-32(33)16-4-6-17(40)7-5-16/h2-12,23-24,27-28,30-31,34-43,45-46,48-49H,13-14H2,1H3

> <INCHI_KEY>
KFGIIYUDNPHGBJ-UHFFFAOYSA-N

> <FORMULA>
C37H38O19

> <MOLECULAR_WEIGHT>
786.692

> <EXACT_MASS>
786.200729004

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
75.52356674988587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.9605485106666675

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.865508332567855

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372208783984179

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922516606715

> <JCHEM_POLAR_SURFACE_AREA>
301.05

> <JCHEM_REFRACTIVITY>
187.71970000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-17         0                                  
HETATM    1  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   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      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   50                                                            
CONECT    2    8   15                                                       
CONECT    3    9   15                                                       
CONECT    4    6   16                                                       
CONECT    5    7   16                                                       
CONECT    6    4   17                                                       
CONECT    7    5   17                                                       
CONECT    8    2   19                                                       
CONECT    9    3   25                                                       
CONECT   10   15   21                                                       
CONECT   11   18   20                                                       
CONECT   12   18   22                                                       
CONECT   13   23   38                                                       
CONECT   14   24   39                                                       
CONECT   15    2    3   10                                                  
CONECT   16    4    5   32                                                  
CONECT   17    6    7   40                                                  
CONECT   18   11   12   41                                                  
CONECT   19    8   21   42                                                  
CONECT   20   11   26   43                                                  
CONECT   21   10   19   50                                                  
CONECT   22   12   26   51                                                  
CONECT   23   13   27   52                                                  
CONECT   24   14   28   53                                                  
CONECT   25    9   44   54                                                  
CONECT   26   20   22   29                                                  
CONECT   27   23   30   45                                                  
CONECT   28   24   31   46                                                  
CONECT   29   26   33   47                                                  
CONECT   30   27   34   48                                                  
CONECT   31   28   35   49                                                  
CONECT   32   16   33   51                                                  
CONECT   33   29   32   55                                                  
CONECT   34   30   36   54                                                  
CONECT   35   31   37   56                                                  
CONECT   36   34   52   56                                                  
CONECT   37   35   53   55                                                  
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   25                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   30                                                            
CONECT   49   31                                                            
CONECT   50    1   21                                                       
CONECT   51   22   32                                                       
CONECT   52   23   36                                                       
CONECT   53   24   37                                                       
CONECT   54   25   34                                                       
CONECT   55   33   37                                                       
CONECT   56   35   36                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₇H₃₈O₁₉

Average Mass

786.6920 Da

Monoisotopic Mass

786.20073 Da

IUPAC Name

2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(C=CC(=O)OC2C(OC3C(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1

InChI Identifier

InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)42)3-9-25(44)54-34-30(48)27(45)23(13-38)52-36(34)56-35-31(49)28(46)24(14-39)53-37(35)55-33-29(47)26-20(43)11-18(41)12-22(26)51-32(33)16-4-6-17(40)7-5-16/h2-12,23-24,27-28,30-31,34-43,45-46,48-49H,13-14H2,1H3

InChI Key

KFGIIYUDNPHGBJ-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
Petunia hybrida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

A-type proanthocyanidin
Bi- and polyflavonoid skeleton
Pyranoflavonoid
Flavan-3-ol
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Pyranochromene
Benzopyran
Chromane
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Ketal
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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
logP	1.54	ALOGPS
logP	0.96	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	301.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	187.72 m³·mol⁻¹	ChemAxon
Polarizability	75.52 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

HMDB0136157

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

74978038

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0308678)

MOL for NP0308678 (2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0308678 (2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0308678 (2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0308678 (2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0308678 (2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0308678 (2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0308678 (2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0308678 (2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0308678 (2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0308678 (2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)