NP-MRD: Showing NP-Card for 6-hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''+ (NP0030964)

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Record Information

Version

2.0

Created at

2021-06-19 22:10:59 UTC

Updated at

2021-06-29 23:59:16 UTC

NP-MRD ID

NP0030964

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''+

Provided By

JEOL Database JEOL Logo

Description

6-hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''+ is found in Veronica and Veronica liwanensis. 6-hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''+ was first documented in 2003 (Albach, D. C., et al.). Based on a literature review very few articles have been published on 6-Hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''-O-acetyl-beta-glucopyranoside].

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100113D          

 81 85  0  0  0  0            999 V2000
    3.1859    3.2631   -7.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.8649   -7.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    1.1439   -6.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    1.6518   -4.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.7875   -3.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.5947   -4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -1.4757   -2.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -2.6462   -2.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -3.4742   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -4.5453   -1.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -2.9691   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -3.6899    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -4.9097    0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -3.1698    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -3.9006    2.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -1.9316    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -1.5426    2.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -0.3359    1.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7812   -0.2066    0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820    0.9542    0.2573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0200    0.9218   -1.2149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8590    1.0559   -2.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    0.9109   -3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    0.9382   -4.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170    0.7849   -3.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    2.2225    0.5910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5791    3.4063    0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133    2.1661    2.0466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5339    3.3457    2.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    0.8957    2.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2777    0.7650    3.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.3458    4.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0821    0.5407    3.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.7619    4.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2966   -1.5115    3.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -0.6547    5.9640 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0008   -1.9400    6.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.2227    6.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0685    0.4305    7.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.5659    5.7043 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1505   -1.2126   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -1.7343   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.9702   -1.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -1.0978   -5.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.2313   -6.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -0.7636   -7.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    3.6884   -8.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067    3.7513   -6.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    3.4608   -6.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    2.7090   -4.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    1.2062   -2.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -3.0287   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -5.1443    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -4.7047    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7173    1.7396   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -0.0397   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    0.1096   -3.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0362    0.8254   -5.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    2.3281   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    3.6134   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    2.2204    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    4.0923    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    0.9556    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    2.3188    3.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -1.3131    4.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -1.0089    4.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -1.5279    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -2.5428    4.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.2120    6.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -1.7646    7.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.3049    6.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    1.2411    7.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    2.1404    6.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    2.1469    5.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2377   -2.1553   -5.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -0.0037   -8.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  2  0  0  0  0
 14 16  1  0  0  0  0
 42 43  1  0  0  0  0
 43 11  2  0  0  0  0
 36 38  1  0  0  0  0
 38 40  1  0  0  0  0
 40 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
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 11  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7 44  1  0  0  0  0
 32 31  1  0  0  0  0
  9 10  2  0  0  0  0
 18 30  1  0  0  0  0
  6  5  2  0  0  0  0
 30 28  1  0  0  0  0
  5  4  1  0  0  0  0
 28 26  1  0  0  0  0
  4  3  2  0  0  0  0
 26 20  1  0  0  0  0
  3 46  1  0  0  0  0
 20 19  1  0  0  0  0
 46 45  2  0  0  0  0
 45  6  1  0  0  0  0
 19 18  1  0  0  0  0
  3  2  1  0  0  0  0
  7  6  1  0  0  0  0
 16 42  2  0  0  0  0
 26 27  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
 28 29  1  0  0  0  0
 12 13  1  0  0  0  0
 30 31  1  0  0  0  0
 46 47  1  0  0  0  0
  2  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 38 39  1  0  0  0  0
 23 25  2  0  0  0  0
 11 12  1  0  0  0  0
 23 24  1  0  0  0  0
 36 37  1  0  0  0  0
 34 35  1  0  0  0  0
 40 41  1  0  0  0  0
 18 17  1  0  0  0  0
 41 78  1  0  0  0  0
 37 74  1  0  0  0  0
 36 73  1  6  0  0  0
 32 68  1  6  0  0  0
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  1 48  1  0  0  0  0
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  1 50  1  0  0  0  0
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M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    3.1859    3.2631   -7.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.8649   -7.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    1.1439   -6.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    1.6518   -4.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.7875   -3.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.5947   -4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -1.4757   -2.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -2.6462   -2.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -3.4742   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -4.5453   -1.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -2.9691   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -3.6899    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -4.9097    0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -3.1698    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -3.9006    2.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -1.9316    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -1.5426    2.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -0.3359    1.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7812   -0.2066    0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820    0.9542    0.2573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0200    0.9218   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    1.0559   -2.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    0.9109   -3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    0.9382   -4.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170    0.7849   -3.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    2.2225    0.5910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5791    3.4063    0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133    2.1661    2.0466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5339    3.3457    2.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    0.8957    2.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2777    0.7650    3.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.3458    4.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0821    0.5407    3.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.7619    4.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2966   -1.5115    3.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -0.6547    5.9640 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0008   -1.9400    6.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.2227    6.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0685    0.4305    7.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.5659    5.7043 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0777    2.3169    6.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -1.2126   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -1.7343   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.9702   -1.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5954   -0.2313   -6.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -0.7636   -7.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    3.6884   -8.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067    3.7513   -6.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    3.4608   -6.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5023   -0.0397   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    0.1096   -3.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    1.8944   -4.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    0.8254   -5.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    2.3281   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    3.6134   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    2.2204    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    4.0923    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    0.9556    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    2.3188    3.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -1.3131    4.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -1.0089    4.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -1.5279    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -2.5428    4.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.2120    6.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -1.7646    7.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.3049    6.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    1.2411    7.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    2.1404    6.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    2.1469    5.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -0.2464   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -2.1553   -5.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -0.0037   -8.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  2  0
 14 16  1  0
 42 43  1  0
 43 11  2  0
 36 38  1  0
 38 40  1  0
 40 32  1  0
 32 33  1  0
 33 34  1  0
 34 36  1  0
 43 44  1  0
 11  9  1  0
  9  8  1  0
  8  7  2  0
  7 44  1  0
 32 31  1  0
  9 10  2  0
 18 30  1  0
  6  5  2  0
 30 28  1  0
  5  4  1  0
 28 26  1  0
  4  3  2  0
 26 20  1  0
  3 46  1  0
 20 19  1  0
 46 45  2  0
 45  6  1  0
 19 18  1  0
  3  2  1  0
  7  6  1  0
 16 42  2  0
 26 27  1  0
 16 17  1  0
 14 15  1  0
 28 29  1  0
 12 13  1  0
 30 31  1  0
 46 47  1  0
  2  1  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 38 39  1  0
 23 25  2  0
 11 12  1  0
 23 24  1  0
 36 37  1  0
 34 35  1  0
 40 41  1  0
 18 17  1  0
 41 78  1  0
 37 74  1  0
 36 73  1  6
 32 68  1  6
 35 70  1  0
 35 71  1  0
 35 72  1  0
 34 69  1  1
 40 77  1  6
 38 75  1  1
 39 76  1  0
 18 56  1  1
 26 63  1  6
 27 64  1  0
 28 65  1  1
 29 66  1  0
 30 67  1  6
 20 57  1  1
 21 58  1  0
 21 59  1  0
 15 55  1  0
  8 53  1  0
  5 52  1  0
  4 51  1  0
 45 80  1  0
 42 79  1  0
 13 54  1  0
 47 81  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
M  END


  Mrv1652306202100113D          

 81 85  0  0  0  0            999 V2000
    3.1859    3.2631   -7.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.8649   -7.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    1.1439   -6.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    1.6518   -4.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.7875   -3.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.5947   -4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -1.4757   -2.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -2.6462   -2.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -3.4742   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -4.5453   -1.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -2.9691   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -3.6899    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -4.9097    0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -3.1698    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -3.9006    2.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -1.9316    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -1.5426    2.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -0.3359    1.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7812   -0.2066    0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820    0.9542    0.2573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0200    0.9218   -1.2149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8590    1.0559   -2.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    0.9109   -3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    0.9382   -4.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170    0.7849   -3.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    2.2225    0.5910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5791    3.4063    0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133    2.1661    2.0466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5339    3.3457    2.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    0.8957    2.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2777    0.7650    3.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.3458    4.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0821    0.5407    3.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.7619    4.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2966   -1.5115    3.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -0.6547    5.9640 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0008   -1.9400    6.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.2227    6.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0685    0.4305    7.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.5659    5.7043 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0777    2.3169    6.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -1.2126   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -1.7343   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.9702   -1.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -1.0978   -5.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.2313   -6.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -0.7636   -7.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    3.6884   -8.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067    3.7513   -6.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    3.4608   -6.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    2.7090   -4.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    1.2062   -2.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -3.0287   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -5.1443    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -4.7047    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -0.4656    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    0.8916    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173    1.7396   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -0.0397   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    0.1096   -3.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    1.8944   -4.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    0.8254   -5.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    2.3281   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    3.6134   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    2.2204    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    4.0923    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    0.9556    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    2.3188    3.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -1.3131    4.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -1.0089    4.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -1.5279    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -2.5428    4.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.2120    6.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -1.7646    7.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.3049    6.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    1.2411    7.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    2.1404    6.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    2.1469    5.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -0.2464   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -2.1553   -5.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -0.0037   -8.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  2  0  0  0  0
 14 16  1  0  0  0  0
 42 43  1  0  0  0  0
 43 11  2  0  0  0  0
 36 38  1  0  0  0  0
 38 40  1  0  0  0  0
 40 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 43 44  1  0  0  0  0
 11  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7 44  1  0  0  0  0
 32 31  1  0  0  0  0
  9 10  2  0  0  0  0
 18 30  1  0  0  0  0
  6  5  2  0  0  0  0
 30 28  1  0  0  0  0
  5  4  1  0  0  0  0
 28 26  1  0  0  0  0
  4  3  2  0  0  0  0
 26 20  1  0  0  0  0
  3 46  1  0  0  0  0
 20 19  1  0  0  0  0
 46 45  2  0  0  0  0
 45  6  1  0  0  0  0
 19 18  1  0  0  0  0
  3  2  1  0  0  0  0
  7  6  1  0  0  0  0
 16 42  2  0  0  0  0
 26 27  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
 28 29  1  0  0  0  0
 12 13  1  0  0  0  0
 30 31  1  0  0  0  0
 46 47  1  0  0  0  0
  2  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 38 39  1  0  0  0  0
 23 25  2  0  0  0  0
 11 12  1  0  0  0  0
 23 24  1  0  0  0  0
 36 37  1  0  0  0  0
 34 35  1  0  0  0  0
 40 41  1  0  0  0  0
 18 17  1  0  0  0  0
 41 78  1  0  0  0  0
 37 74  1  0  0  0  0
 36 73  1  6  0  0  0
 32 68  1  6  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 34 69  1  1  0  0  0
 40 77  1  6  0  0  0
 38 75  1  1  0  0  0
 39 76  1  0  0  0  0
 18 56  1  1  0  0  0
 26 63  1  6  0  0  0
 27 64  1  0  0  0  0
 28 65  1  1  0  0  0
 29 66  1  0  0  0  0
 30 67  1  6  0  0  0
 20 57  1  1  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 15 55  1  0  0  0  0
  8 53  1  0  0  0  0
  5 52  1  0  0  0  0
  4 51  1  0  0  0  0
 45 80  1  0  0  0  0
 42 79  1  0  0  0  0
 13 54  1  0  0  0  0
 47 81  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])C1=C([H])C(=O)C2=C(O1)C([H])=C(O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C(O[H])=C2O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O17/c1-10-21(34)25(38)27(40)29(43-10)47-28-26(39)23(36)19(9-42-11(2)31)46-30(28)45-18-8-17-20(24(37)22(18)35)14(33)7-16(44-17)12-4-5-15(41-3)13(32)6-12/h4-8,10,19,21,23,25-30,32,34-40H,9H2,1-3H3/t10-,19+,21-,23+,25+,26-,27+,28+,29-,30+/m0/s1

> <INCHI_KEY>
NSOHGASIQJMBNH-RLYKLETASA-N

> <FORMULA>
C30H34O17

> <MOLECULAR_WEIGHT>
666.585

> <EXACT_MASS>
666.179599635

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
64.15240326404397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-0.3054158156666661

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.550495322248764

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.539728450872948

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
260.5899999999999

> <JCHEM_REFRACTIVITY>
153.52350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    3.1859    3.2631   -7.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.8649   -7.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    1.1439   -6.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    1.6518   -4.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.7875   -3.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.5947   -4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -1.4757   -2.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -2.6462   -2.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -3.4742   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -4.5453   -1.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -2.9691   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -3.6899    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -4.9097    0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -3.1698    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -3.9006    2.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -1.9316    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -1.5426    2.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -0.3359    1.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7812   -0.2066    0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8229    0.9382   -4.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170    0.7849   -3.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    2.2225    0.5910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5791    3.4063    0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133    2.1661    2.0466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5339    3.3457    2.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    0.8957    2.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2777    0.7650    3.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.3458    4.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0821    0.5407    3.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.7619    4.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2966   -1.5115    3.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -0.6547    5.9640 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0008   -1.9400    6.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.2227    6.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0685    0.4305    7.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.5659    5.7043 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0777    2.3169    6.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -1.2126   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -1.7343   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.9702   -1.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -1.0978   -5.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.2313   -6.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -0.7636   -7.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    3.6884   -8.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067    3.7513   -6.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    3.4608   -6.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    2.7090   -4.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    1.2062   -2.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -3.0287   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -5.1443    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -4.7047    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -0.4656    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    0.8916    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173    1.7396   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -0.0397   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    0.1096   -3.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    1.8944   -4.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    0.8254   -5.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    2.3281   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    3.6134   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    2.2204    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    4.0923    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    0.9556    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    2.3188    3.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -1.3131    4.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -1.0089    4.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -1.5279    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -2.5428    4.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.2120    6.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -1.7646    7.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.3049    6.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    1.2411    7.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    2.1404    6.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    2.1469    5.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -0.2464   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -2.1553   -5.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -0.0037   -8.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  2  0
 14 16  1  0
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 34 69  1  1
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 15 55  1  0
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  5 52  1  0
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 47 81  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.186   3.263  -7.183  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.970   1.865  -7.338  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.768   1.144  -6.190  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.718   1.652  -4.895  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.501   0.788  -3.812  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.338  -0.595  -4.005  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.089  -1.476  -2.849  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.727  -2.646  -2.700  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.426  -3.474  -1.523  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.988  -4.545  -1.323  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.412  -2.969  -0.594  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.018  -3.690   0.530  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.549  -4.910   0.870  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.032  -3.170   1.371  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.336  -3.901   2.473  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.573  -1.932   1.114  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.534  -1.543   2.004  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.291  -0.336   1.822  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.781  -0.207   0.486  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.582   0.954   0.257  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.020   0.922  -1.215  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.859   1.056  -2.058  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.109   0.911  -3.387  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.823   0.938  -4.157  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.217   0.785  -3.886  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.788   2.223   0.591  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.579   3.406   0.435  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.313   2.166   2.047  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.534   3.346   2.307  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.495   0.896   2.324  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.278   0.765   3.745  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.052   1.346   4.179  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.082   0.541   3.823  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.073  -0.762   4.433  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.297  -1.512   3.916  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.092  -0.655   5.964  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.001  -1.940   6.583  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.072   0.223   6.438  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.069   0.431   7.856  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.075   1.566   5.704  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.078   2.317   6.147  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.151  -1.213  -0.006  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.829  -1.734  -0.858  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.166  -0.970  -1.949  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.381  -1.098  -5.310  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.595  -0.231  -6.378  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.631  -0.764  -7.638  0.00  0.00           O+0
HETATM   48  H   UNK     0       3.346   3.688  -8.178  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.307   3.751  -6.750  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.083   3.461  -6.587  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.843   2.709  -4.686  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.468   1.206  -2.807  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.464  -3.029  -3.395  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.223  -5.144   0.190  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.220  -4.705   2.445  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.165  -0.466   2.473  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.486   0.892   0.877  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.717   1.740  -1.428  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.502  -0.040  -1.429  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.185   0.110  -3.840  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.317   1.894  -4.001  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.036   0.825  -5.224  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.905   2.328  -0.053  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.615   3.613  -0.518  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.168   2.220   2.733  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.100   4.092   2.024  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.528   0.956   1.811  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.109   2.319   3.706  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.184  -1.313   4.107  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.221  -1.009   4.222  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.301  -1.528   2.821  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.321  -2.543   4.280  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.038  -0.212   6.300  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.758  -1.765   7.515  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.021  -0.305   6.290  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.612   1.241   7.947  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.959   2.140   6.003  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.793   2.147   5.503  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.569  -0.246  -0.261  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.238  -2.155  -5.515  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.792  -0.004  -8.232  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1                                                       
CONECT    3    4   46    2                                                  
CONECT    4    5    3   51                                                  
CONECT    5    6    4   52                                                  
CONECT    6    5   45    7                                                  
CONECT    7    8   44    6                                                  
CONECT    8    9    7   53                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   43    9   12                                                  
CONECT   12   14   13   11                                                  
CONECT   13   12   54                                                       
CONECT   14   12   16   15                                                  
CONECT   15   14   55                                                       
CONECT   16   14   42   17                                                  
CONECT   17   16   18                                                       
CONECT   18   30   19   17   56                                             
CONECT   19   20   18                                                       
CONECT   20   26   19   21   57                                             
CONECT   21   20   22   58   59                                             
CONECT   22   21   23                                                       
CONECT   23   22   25   24                                                  
CONECT   24   23   60   61   62                                             
CONECT   25   23                                                            
CONECT   26   28   20   27   63                                             
CONECT   27   26   64                                                       
CONECT   28   30   26   29   65                                             
CONECT   29   28   66                                                       
CONECT   30   18   28   31   67                                             
CONECT   31   32   30                                                       
CONECT   32   40   33   31   68                                             
CONECT   33   32   34                                                       
CONECT   34   33   36   35   69                                             
CONECT   35   34   70   71   72                                             
CONECT   36   38   34   37   73                                             
CONECT   37   36   74                                                       
CONECT   38   36   40   39   75                                             
CONECT   39   38   76                                                       
CONECT   40   38   32   41   77                                             
CONECT   41   40   78                                                       
CONECT   42   43   16   79                                                  
CONECT   43   42   11   44                                                  
CONECT   44   43    7                                                       
CONECT   45   46    6   80                                                  
CONECT   46    3   45   47                                                  
CONECT   47   46   81                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    8                                                            
CONECT   54   13                                                            
CONECT   55   15                                                            
CONECT   56   18                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   32                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   42                                                            
CONECT   80   45                                                            
CONECT   81   47                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
    3.1859    3.2631   -7.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.8649   -7.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    1.1439   -6.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    1.6518   -4.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.7875   -3.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.5947   -4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -1.4757   -2.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -2.6462   -2.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -3.4742   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -4.5453   -1.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -2.9691   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -3.6899    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -4.9097    0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -3.1698    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -3.9006    2.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -1.9316    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -1.5426    2.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -0.3359    1.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7812   -0.2066    0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820    0.9542    0.2573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0200    0.9218   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    1.0559   -2.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    0.9109   -3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    0.9382   -4.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170    0.7849   -3.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    2.2225    0.5910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5791    3.4063    0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133    2.1661    2.0466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5339    3.3457    2.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    0.8957    2.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2777    0.7650    3.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.3458    4.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0821    0.5407    3.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.7619    4.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2966   -1.5115    3.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -0.6547    5.9640 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0008   -1.9400    6.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.2227    6.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0685    0.4305    7.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.5659    5.7043 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0777    2.3169    6.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -1.2126   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -1.7343   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.9702   -1.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -1.0978   -5.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.2313   -6.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -0.7636   -7.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2200   -4.7047    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4857    0.8916    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173    1.7396   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -0.0397   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3172    1.8944   -4.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1677    2.2204    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    4.0923    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    0.9556    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    2.3188    3.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -1.3131    4.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -1.0089    4.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -1.5279    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -2.5428    4.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.2120    6.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -1.7646    7.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.3049    6.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    1.2411    7.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    2.1404    6.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    2.1469    5.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -0.2464   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -2.1553   -5.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -0.0037   -8.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 62  1  0
M  END

View in JSmol

Synonyms

Value	Source
6-Hydroxyluteolin 4'-methyl ether 7-O-a-rhamnopyranosyl(1'''-2'')[6''-O-acetyl-b-glucopyranoside]	Generator
6-Hydroxyluteolin 4'-methyl ether 7-O-α-rhamnopyranosyl(1'''-2'')[6''-O-acetyl-β-glucopyranoside]	Generator

Chemical Formula

C₃₀H₃₄O₁₇

Average Mass

666.5850 Da

Monoisotopic Mass

666.17960 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])C1=C([H])C(=O)C2=C(O1)C([H])=C(O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C(O[H])=C2O[H]

InChI Identifier

InChI=1S/C30H34O17/c1-10-21(34)25(38)27(40)29(43-10)47-28-26(39)23(36)19(9-42-11(2)31)46-30(28)45-18-8-17-20(24(37)22(18)35)14(33)7-16(44-17)12-4-5-15(41-3)13(32)6-12/h4-8,10,19,21,23,25-30,32,34-40H,9H2,1-3H3/t10-,19+,21-,23+,25+,26-,27+,28+,29-,30+/m0/s1

InChI Key

NSOHGASIQJMBNH-RLYKLETASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Veronica	JEOL database	Albach, D. C., et al, Phytochemistry 64, 1295 (2003)
Veronica liwanensis	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	0.75	ALOGPS
logP	-0.31	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	153.52 m³·mol⁻¹	ChemAxon
Polarizability	64.15 Å³	ChemAxon
Number of Rings	5	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

10186520

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21576579

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Albach, D. C., et al. (2003). Albach, D. C., et al, Phytochemistry 64, 1295 (2003) . Phytochem..

Showing NP-Card for 6-hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''+ (NP0030964)

MOL for NP0030964 (6-hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''+)

3D MOL for NP0030964 (6-hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''+)

3D SDF for NP0030964 (6-hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''+)

3D-SDF for NP0030964 (6-hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''+)

PDB for NP0030964 (6-hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''+)

3D PDB for NP0030964 (6-hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''+)

SMILES for NP0030964 (6-hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''+)

INCHI for NP0030964 (6-hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''+)

Structure for NP0030964 (6-hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''+)

3D Structure for NP0030964 (6-hydroxyluteolin 4'-methyl ether 7-O-alpha-rhamnopyranosyl(1'''-2'')[6''+)