NP-MRD: Showing NP-Card for 3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid (NP0200450)

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Record Information

Version

2.0

Created at

2022-09-04 19:18:12 UTC

Updated at

2022-09-04 19:18:12 UTC

NP-MRD ID

NP0200450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

Description

3-[(6-{[3-({3-[(6-{[(2-Carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid is found in Papaver nudicaule. 3-[(6-{[3-({3-[(6-{[(2-Carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181502342D          

 66 71  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 O   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
    0.0000   -1.6500    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   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
    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
    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
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -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    1.2375    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
    0.0000    0.8250    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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   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
   -4.2868   -2.4750    0.0000 O   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
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  2  0  0  0  0
  8 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 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
 37 43  1  0  0  0  0
  5 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
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 48 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 46 61  1  0  0  0  0
 61 62  1  0  0  0  0
 44 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
  3 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
   11.2900    0.9232   -2.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7493    0.4221   -1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1341    0.3060   -1.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9224   -0.0772   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4681    0.1467   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6195   -0.2150   -0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0774    0.7615   -2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    1.0184   -2.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    1.9177   -1.5970 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7573    2.1487   -1.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    2.6445   -0.9787 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3898    1.5717   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    1.1650   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    1.8571   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    1.4254   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    2.1341   -1.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5040   -6.1605    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -6.4875   -0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377   -4.4333    1.0746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2006   -4.9431    0.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4097   -2.1744    0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5573   -0.7986    0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6246    0.8675   -1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9029    3.6122   -1.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8047    2.9656   -0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3958    4.9134    1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0420    0.7295   -3.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4292    1.5339   -0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0893   -3.2096    2.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -3.9151    2.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -5.0264    3.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -5.5162    4.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -6.6650    4.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -4.8520    3.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -3.7053    3.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -1.5001    1.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -0.4324    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    0.0330    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    3.6015   -0.1165 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8845    4.6173    0.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    4.2802   -0.9288 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4082    5.2662   -0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946    3.2421   -1.3810 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.1582   -1.1216   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1991    0.5506    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7247    1.3960   -3.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478    0.0656   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    1.4180   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    3.2474   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    2.7458   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    2.9594   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -2.3068   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883   -4.5838   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -6.8387    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -6.2928    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004181502342D          

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M  END
> <DATABASE_ID>
NP0200450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=C(OC3=CC(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H44O27/c40-9-17-25(49)31(55)36(66-38-33(57)30(54)27(51)19(64-38)11-59-23(48)8-21(45)46)39(62-17)65-35-28(52)24-15(42)5-14(6-16(24)61-34(35)12-1-3-13(41)4-2-12)60-37-32(56)29(53)26(50)18(63-37)10-58-22(47)7-20(43)44/h1-6,17-19,25-27,29-33,36-42,49-51,53-57H,7-11H2,(H,43,44)(H,45,46)

> <INCHI_KEY>
MVUXVJPTWSRWDO-UHFFFAOYSA-N

> <FORMULA>
C39H44O27

> <MOLECULAR_WEIGHT>
944.754

> <EXACT_MASS>
944.206996157

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
87.23402610504951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-3.2134660006666667

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7114564334876485

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1056392126214876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67896571453032

> <JCHEM_POLAR_SURFACE_AREA>
431.4100000000001

> <JCHEM_REFRACTIVITY>
202.8435000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   65                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   35                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   16   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   14   30                                                  
CONECT   30   29                                                            
CONECT   31   12   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   10   35                                                  
CONECT   35   34    7   36                                                  
CONECT   36   35                                                            
CONECT   37    8   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   37                                                       
CONECT   44    5   45   63                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   61                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   48   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   46   62                                                  
CONECT   62   61                                                            
CONECT   63   44   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63    3   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

View in JSmol

Synonyms

Value	Source
3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoate	Generator

Chemical Formula

C₃₉H₄₄O₂₇

Average Mass

944.7540 Da

Monoisotopic Mass

944.20700 Da

IUPAC Name

3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(OC3=CC(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C39H44O27/c40-9-17-25(49)31(55)36(66-38-33(57)30(54)27(51)19(64-38)11-59-23(48)8-21(45)46)39(62-17)65-35-28(52)24-15(42)5-14(6-16(24)61-34(35)12-1-3-13(41)4-2-12)60-37-32(56)29(53)26(50)18(63-37)10-58-22(47)7-20(43)44/h1-6,17-19,25-27,29-33,36-42,49-51,53-57H,7-11H2,(H,43,44)(H,45,46)

InChI Key

MVUXVJPTWSRWDO-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
Papaver nudicaule	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
Benzopyran
1-benzopyran
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
1,3-dicarbonyl compound
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Polyol
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
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	-0.53	ALOGPS
logP	-3.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	431.41 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	202.84 m³·mol⁻¹	ChemAxon
Polarizability	87.23 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid (NP0200450)

MOL for NP0200450 (3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid)

3D MOL for NP0200450 (3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid)

3D SDF for NP0200450 (3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid)

3D-SDF for NP0200450 (3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid)

PDB for NP0200450 (3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid)

3D PDB for NP0200450 (3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid)

SMILES for NP0200450 (3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid)

INCHI for NP0200450 (3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid)

Structure for NP0200450 (3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid)

3D Structure for NP0200450 (3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid)