NP-MRD: Showing NP-Card for 6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid (NP0313296)

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Record Information

Version

2.0

Created at

2022-09-11 10:44:25 UTC

Updated at

2022-09-11 10:44:25 UTC

NP-MRD ID

NP0313296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-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-{4-[7-({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)-5-hydroxy-4-oxo-4H-chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. 6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-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-{4-[7-({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)-5-hydroxy-4-oxo-4H-chromen-2-yl]phenoxy}-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


  Mrv1533004241515232D          

 69 75  0  0  0  0            999 V2000
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   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
   -1.4289   -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
   -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
   -2.8579   -4.1250    0.0000 C   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
   -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
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   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.1447   -2.4750    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
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 O   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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   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
    2.1434   -7.8375    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  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 29 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  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
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 46 53  1  0  0  0  0
 53 54  1  0  0  0  0
 48 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 44 58  1  0  0  0  0
 58 59  2  0  0  0  0
 41 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
    9.9629    0.3115    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8543   -0.3173    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   -0.4668   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5149   -0.0056   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391   -0.1149   -2.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0239    0.3224   -3.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8634    0.6576   -3.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    0.7980   -1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    1.2583   -1.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    0.5438   -0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841    0.7448    0.4910 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9128   -0.5193    1.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1986   -1.3337    0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -1.5763    0.5621 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0090   -1.1566   -0.5659 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6397   -1.0827   -0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1375    0.2542   -2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    0.9535   -2.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1257    1.0410   -2.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561    1.7391   -3.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    2.3157   -4.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3623    1.7866   -2.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4697    0.5973    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7891    1.2131   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0874    1.2779    0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8165   -0.1376    1.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0437   -0.3858   -0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4404    1.8156   -1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1595    1.8040   -1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    0.5014   -0.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674    0.4218   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -0.2788   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -1.9668   -1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -3.2825   -1.5231 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5349   -4.1158   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -3.5241   -3.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9831   -3.8304   -0.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5588   -5.1206   -0.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -2.9924    0.9626 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0374   -1.0777    1.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397   -0.4061    2.8225 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0475   -1.0145    4.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428   -1.9774    4.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071   -0.6052    5.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265    1.0741    2.7843 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6176    1.6947    3.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    1.6622    1.4731 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0864    2.3367    0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   -0.7631   -3.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3756   -1.2357   -2.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6195   -1.1111   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7549   -1.5745   -0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376   -0.1241    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1831    1.3994    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9328    0.1842    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    0.5136   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1946    0.3884   -4.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364    0.9483   -3.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0313296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)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)63-17-11-19(45)25-20(46)13-21(64-23(25)12-17)15-4-6-16(7-5-15)62-41-32(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>
CZVPDCXYEOPQOQ-UHFFFAOYSA-N

> <FORMULA>
C43H42O26

> <MOLECULAR_WEIGHT>
974.783

> <EXACT_MASS>
974.196431472

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
92.19451401495019

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-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>
1.49

> <JCHEM_LOGP>
-0.066804954

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.0075586820679145

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.501295366500451

> <JCHEM_PKA_STRONGEST_BASIC>
-5.09300491074207

> <JCHEM_POLAR_SURFACE_AREA>
411.18

> <JCHEM_REFRACTIVITY>
217.23000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-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                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      16.004  -0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       4.001 -14.630   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   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   33   40                                                  
CONECT   40   39   29                                                       
CONECT   41   37   42   59                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   58                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   46   54                                                  
CONECT   54   53                                                            
CONECT   55   48   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   44   59                                                       
CONECT   59   58   41                                                       
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-{4-[7-({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)-5-hydroxy-4-oxo-4H-chromen-2-yl]phenoxy}-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-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-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(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)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)63-17-11-19(45)25-20(46)13-21(64-23(25)12-17)15-4-6-16(7-5-15)62-41-32(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

CZVPDCXYEOPQOQ-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 flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Flavonoid-7-o-glycoside
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
Chromone
O-glycosyl compound
Disaccharide
Methoxyphenol
Benzopyran
1-benzopyran
Styrene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Fatty acid ester
Phenol
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Oxane
Fatty acyl
Pyran
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
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	1.49	ALOGPS
logP	-0.067	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.5	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	92.19 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-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid (NP0313296)

MOL for NP0313296 (6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-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 NP0313296 (6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-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 NP0313296 (6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-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 NP0313296 (6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-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 NP0313296 (6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-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 NP0313296 (6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-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 NP0313296 (6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-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 NP0313296 (6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-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 NP0313296 (6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-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 NP0313296 (6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)