NP-MRD: Showing NP-Card for Malvidin 3-(6''-p-coumarylglucoside)-5-(2'''-acetylxyloside) (NP0054618)

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Record Information

Version

2.0

Created at

2022-04-28 00:54:56 UTC

Updated at

2022-04-28 00:54:56 UTC

NP-MRD ID

NP0054618

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malvidin 3-(6''-p-coumarylglucoside)-5-(2'''-acetylxyloside)

Description

5-{[(2R,3R,4R,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Malvidin 3-(6''-p-coumarylglucoside)-5-(2'''-acetylxyloside) is found in Tibouchina urvilleana. Based on a literature review very few articles have been published on 5-{[(2R,3R,4R,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202542D          

 58 63  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -4.9500    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
    0.0000   -4.9500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    5.0013   -1.2375    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
    3.5724    2.0625    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  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
 12 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 15 31  1  6  0  0  0
 14 32  1  1  0  0  0
 13 33  1  1  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
  3 45  1  0  0  0  0
 46 45  1  1  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
 46 51  1  0  0  0  0
 49 52  1  6  0  0  0
 48 53  1  1  0  0  0
 47 54  1  1  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
  1 58  1  0  0  0  0
M  CHG  1   7   1
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -3.3043    8.4930   -2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    7.5333   -2.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819    6.3745   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    5.1498   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884    4.0618   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    2.9340   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920    3.1449   -0.3913 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.4165    2.2484    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7104    2.4531    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4760    1.4667    1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7653    1.6159    1.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812    0.3266    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083    0.0407    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -1.0565    1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -2.1470    1.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9473   -2.3478    3.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -3.6327    3.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443   -4.5034    3.6493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5907   -5.7976    3.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -3.9100    2.5731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3511   -2.7769    3.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454   -3.4523    1.4606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7008   -3.1352    0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213   -3.5793   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -3.3410   -2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8335    1.0674    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    0.8305    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    1.7793   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7043   -0.1114    0.9276 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8862    0.3348    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    0.0794    1.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2825   -1.9480    2.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1071   -1.3802    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949   -0.8688    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461   -1.7232    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4958   -1.1221   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272   -1.8324   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5426   -3.2522   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5789   -4.1708   -0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2918   -3.8935   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -2.9933   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -1.4953    0.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1911    8.8802   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5138    5.2661   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330    3.3773    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4328    2.2865    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644   -0.5009    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962   -2.1933    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -3.7897    4.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -4.1094    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -4.3702    4.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008   -6.1864    2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -4.6570    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1446   -4.1286    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3136   -3.4293   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6639   -1.3790   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8973   -4.5083   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1976   -4.9546   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3093   -2.6531   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.8938   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -1.3411   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -0.6736   -3.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    3.0843   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    3.3675   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    4.3968   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    3.4590   -3.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    7.3315   -2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 46 88  1  0
 47 89  1  6
 48 90  1  0
 49 91  1  1
 50 92  1  0
 51 93  1  6
 52 94  1  0
M  CHG  1   7   1
M  END


  Mrv1652304282202542D          

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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -1.2375    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
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  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 12 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 15 31  1  6  0  0  0
 14 32  1  1  0  0  0
 13 33  1  1  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
  3 45  1  0  0  0  0
 46 45  1  1  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
 46 51  1  0  0  0  0
 49 52  1  6  0  0  0
 48 53  1  1  0  0  0
 47 54  1  1  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
  1 58  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0054618

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O[C@H]3OC[C@H](O)[C@@H](O)[C@H]3OC(C)=O)=C2C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H40O19/c1-17(40)54-37-31(45)23(43)15-53-39(37)56-25-13-21(42)12-24-22(25)14-28(36(55-24)19-10-26(50-2)32(46)27(11-19)51-3)57-38-35(49)34(48)33(47)29(58-38)16-52-30(44)9-6-18-4-7-20(41)8-5-18/h4-14,23,29,31,33-35,37-39,43,45,47-49H,15-16H2,1-3H3,(H2-,41,42,44,46)/p+1/t23-,29+,31+,33+,34-,35-,37+,38+,39+/m0/s1

> <INCHI_KEY>
KVEPXARQPYSKAI-YNUARIRSSA-O

> <FORMULA>
C39H41O19

> <MOLECULAR_WEIGHT>
813.737

> <EXACT_MASS>
813.22365552

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
79.52652302709015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(2R,3R,4R,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.0179999999999962

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.863439311583296

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.641327362364191

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5273206696974055

> <JCHEM_POLAR_SURFACE_AREA>
282.9599999999999

> <JCHEM_REFRACTIVITY>
204.085

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2R,3R,4R,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.001  -0.770   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  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   58                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   33                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27                                                            
CONECT   31   15                                                            
CONECT   32   14                                                            
CONECT   33   13                                                            
CONECT   34    8   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   36   44                                                       
CONECT   44   43                                                            
CONECT   45    3   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   49                                                            
CONECT   53   48                                                            
CONECT   54   47   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58    1                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₁O₁₉

Average Mass

813.7370 Da

Monoisotopic Mass

813.22366 Da

IUPAC Name

5-{[(2R,3R,4R,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O[C@H]3OC[C@H](O)[C@@H](O)[C@H]3OC(C)=O)=C2C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C39H40O19/c1-17(40)54-37-31(45)23(43)15-53-39(37)56-25-13-21(42)12-24-22(25)14-28(36(55-24)19-10-26(50-2)32(46)27(11-19)51-3)57-38-35(49)34(48)33(47)29(58-38)16-52-30(44)9-6-18-4-7-20(41)8-5-18/h4-14,23,29,31,33-35,37-39,43,45,47-49H,15-16H2,1-3H3,(H2-,41,42,44,46)/p+1/t23-,29+,31+,33+,34-,35-,37+,38+,39+/m0/s1

InChI Key

KVEPXARQPYSKAI-YNUARIRSSA-O

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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Tibouchina urvilleana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Coumaric acid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Methoxyphenol
Benzopyran
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Organic cation
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	3	ALOGPS
logP	2.02	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	6.64	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	282.96 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	204.08 m³·mol⁻¹	ChemAxon
Polarizability	79.53 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

163184633

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Malvidin 3-(6''-p-coumarylglucoside)-5-(2'''-acetylxyloside) (NP0054618)

MOL for NP0054618 (Malvidin 3-(6''-p-coumarylglucoside)-5-(2'''-acetylxyloside))

3D MOL for NP0054618 (Malvidin 3-(6''-p-coumarylglucoside)-5-(2'''-acetylxyloside))

3D SDF for NP0054618 (Malvidin 3-(6''-p-coumarylglucoside)-5-(2'''-acetylxyloside))

3D-SDF for NP0054618 (Malvidin 3-(6''-p-coumarylglucoside)-5-(2'''-acetylxyloside))

PDB for NP0054618 (Malvidin 3-(6''-p-coumarylglucoside)-5-(2'''-acetylxyloside))

3D PDB for NP0054618 (Malvidin 3-(6''-p-coumarylglucoside)-5-(2'''-acetylxyloside))

SMILES for NP0054618 (Malvidin 3-(6''-p-coumarylglucoside)-5-(2'''-acetylxyloside))

INCHI for NP0054618 (Malvidin 3-(6''-p-coumarylglucoside)-5-(2'''-acetylxyloside))

Structure for NP0054618 (Malvidin 3-(6''-p-coumarylglucoside)-5-(2'''-acetylxyloside))

3D Structure for NP0054618 (Malvidin 3-(6''-p-coumarylglucoside)-5-(2'''-acetylxyloside))