NP-MRD: Showing NP-Card for 6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid (NP0244246)

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Record Information

Version

2.0

Created at

2022-09-07 04:59:32 UTC

Updated at

2022-09-07 04:59:32 UTC

NP-MRD ID

NP0244246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

Description

6-({2-[4-({6-Carboxy-3-[(6-carboxy-4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. 6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid is found in Medicago sativa. 6-({2-[4-({6-Carboxy-3-[(6-carboxy-4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201504042D          

 69 75  0  0  0  0            999 V2000
   -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 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
   -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 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
   -5.7158   -1.6500    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
   -6.4302   -2.8875    0.0000 O   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
   -5.0013   -3.7125    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
   -6.4302   -3.7125    0.0000 O   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
   -5.0013   -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
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  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  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   -3.7125    0.0000 C   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
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    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
    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    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
    7.1447   -0.0000    0.0000 O   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
    7.1447   -1.6500    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
    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
    5.0013    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   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
   -7.1447    0.8250    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
   -6.4302    2.0625    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  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 45 52  1  0  0  0  0
 52 53  1  0  0  0  0
 47 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 43 57  1  0  0  0  0
 57 58  2  0  0  0  0
 39 58  1  0  0  0  0
 58 59  1  0  0  0  0
 35 59  1  0  0  0  0
 25 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 16 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
  5 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
  3 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

     RDKit          3D

111117  0  0  0  0  0  0  0  0999 V2000
  -11.5372   -1.8309   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0853   -0.7436   -0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3676    0.3822   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0175    0.4816   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2959    1.5917   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8726    1.7257   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1190    2.7360    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6900    2.6744   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275    3.6149   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1731    1.6384   -1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181    1.5021   -1.4893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2914    0.2388   -0.8838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7723    0.3137    0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -0.4846    1.3014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0498    0.1423    2.4591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3309    0.5675    2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761   -0.7768    3.6404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4655   -0.2686    4.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094   -2.1906    3.4656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9552   -3.1098    3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897   -4.0502    2.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7106   -2.9179    4.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -2.5635    2.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -1.5583    1.7972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5041   -1.0745    2.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -0.8740    2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937   -1.0919    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.8555    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582   -0.3909    2.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   -0.1647    2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2432    0.4537    3.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0630    0.8295    3.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9043    0.6860   -2.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2107    1.0785   -3.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6331    2.0767   -1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7618    2.3847   -1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8617    2.6664   -1.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323   -0.0944   -3.0585 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7526   -0.3891   -1.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3654   -1.3067   -3.5658 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8919   -1.0548   -4.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024   -1.6170   -2.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4623   -2.6754   -1.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0374   -0.1510    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9138   -0.1715    3.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9477   -0.8339   -2.8789 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9453    0.0427   -4.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    1.5246   -3.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8948    2.2840   -3.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9655    2.5842    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3308    2.5044    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0087    1.3950    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3853    1.2963    0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4559   -1.6812   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5126   -2.0586   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1547   -2.7450   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4883   -0.3060   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3829    0.9102   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4998    3.5677    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201504042D          

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M  END
> <DATABASE_ID>
NP0244246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2C(OC3C(OC4=CC=C(C=C4)C4=CC(=O)C5=C(O)C=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C5O4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)44)3-9-24(47)65-36-30(52)28(50)35(40(59)60)68-43(36)69-37-31(53)29(51)34(39(57)58)67-42(37)62-16-6-4-15(5-7-16)21-13-20(46)25-19(45)11-17(12-23(25)64-21)63-41-32(54)26(48)27(49)33(66-41)38(55)56/h2-13,26-37,41-45,48-54H,1H3,(H,55,56)(H,57,58)(H,59,60)

> <INCHI_KEY>
JLNNCTXIJCCWSU-UHFFFAOYSA-N

> <FORMULA>
C43H42O26

> <MOLECULAR_WEIGHT>
974.783

> <EXACT_MASS>
974.196431472

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
92.1987864555019

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxo-4H-chromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
-0.066804954

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.980905804455945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4639823656992816

> <JCHEM_PKA_STRONGEST_BASIC>
-5.09300491074207

> <JCHEM_POLAR_SURFACE_AREA>
411.18

> <JCHEM_REFRACTIVITY>
217.23000000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   68                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   66                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   63                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   60                                                  
CONECT   26   25   27                                                       
CONECT   27   26   20   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32   36   59                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   58                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   57                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   45   53                                                  
CONECT   53   52                                                            
CONECT   54   47   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   43   58                                                       
CONECT   58   57   39   59                                                  
CONECT   59   58   35                                                       
CONECT   60   25   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   16   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66    5   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67    3   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

View in JSmol

Synonyms

Value	Source
6-({2-[4-({6-carboxy-3-[(6-carboxy-4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₃H₄₂O₂₆

Average Mass

974.7830 Da

Monoisotopic Mass

974.19643 Da

IUPAC Name

6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxo-4H-chromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2C(OC3C(OC4=CC=C(C=C4)C4=CC(=O)C5=C(O)C=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C5O4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=CC=C1O

InChI Identifier

InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)44)3-9-24(47)65-36-30(52)28(50)35(40(59)60)68-43(36)69-37-31(53)29(51)34(39(57)58)67-42(37)62-16-6-4-15(5-7-16)21-13-20(46)25-19(45)11-17(12-23(25)64-21)63-41-32(54)26(48)27(49)33(66-41)38(55)56/h2-13,26-37,41-45,48-54H,1H3,(H,55,56)(H,57,58)(H,59,60)

InChI Key

JLNNCTXIJCCWSU-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
Medicago sativa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
N-hydroxyguanidine
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Guanidine
Ketone
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Imine
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1.5	ALOGPS
logP	-0.067	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.46	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	411.18 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	217.23 m³·mol⁻¹	ChemAxon
Polarizability	92.2 Å³	ChemAxon
Number of Rings	7	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 6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid (NP0244246)

MOL for NP0244246 (6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

3D MOL for NP0244246 (6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

3D SDF for NP0244246 (6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

3D-SDF for NP0244246 (6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

PDB for NP0244246 (6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

3D PDB for NP0244246 (6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

SMILES for NP0244246 (6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

INCHI for NP0244246 (6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

Structure for NP0244246 (6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

3D Structure for NP0244246 (6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxochromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)