NP-MRD: Showing NP-Card for morin-3-O-alpha-rhamnopyranoside (NP0038080)

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Record Information

Version

2.0

Created at

2021-06-20 20:52:00 UTC

Updated at

2021-06-30 00:10:40 UTC

NP-MRD ID

NP0038080

Secondary Accession Numbers

None

Natural Product Identification

Common Name

morin-3-O-alpha-rhamnopyranoside

Provided By

JEOL Database JEOL Logo

Description

2-(2,4-Dihydroxyphenyl)-3-(alpha-L-rhamnopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. morin-3-O-alpha-rhamnopyranoside is found in Muehlenbeckia platyclada. morin-3-O-alpha-rhamnopyranoside was first documented in 2009 (Yen, C.-T., et al.). Based on a literature review very few articles have been published on 2-(2,4-Dihydroxyphenyl)-3-(alpha-L-rhamnopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122523D          

 52 55  0  0  0  0            999 V2000
    1.2804    0.5992   -2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -0.5171   -1.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8908   -0.1598    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1018    0.9281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1061   -1.2275    0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -0.7490    1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    0.2149    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    0.8907    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204    0.5076   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    1.1211   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    2.1196   -2.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    2.7421   -3.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    2.5194   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    1.9033   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    2.2854    0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    0.6852    2.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649    0.1407    3.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    0.6443    4.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    0.1264    6.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505    0.6462    7.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -0.8876    6.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -1.3866    5.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -2.3847    5.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -0.8724    4.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -1.3764    3.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -2.2804    3.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -2.4660    0.7447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4095   -2.3858    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -2.9392   -0.7049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6222   -4.1340   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -1.8694   -1.6890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0421   -2.2865   -3.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.7018   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.4187   -3.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    1.5612   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.5531   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.7084    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -0.2753   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965    0.8077   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683    2.3590   -3.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813    3.3054   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    2.8666    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323    1.4362    4.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    0.2011    7.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -1.2984    7.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -2.6523    5.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -3.2233    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.4570    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -3.1981   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -4.0696   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -1.7867   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -3.2282   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 11 10  1  0  0  0  0
  4 27  1  0  0  0  0
 10  9  2  0  0  0  0
  9  8  1  0  0  0  0
 11 12  1  0  0  0  0
  4  5  1  0  0  0  0
 19 21  2  0  0  0  0
 22 24  2  0  0  0  0
  2  1  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 22 21  1  0  0  0  0
 31 32  1  0  0  0  0
 29 30  1  0  0  0  0
 17 24  1  0  0  0  0
 27 29  1  0  0  0  0
  7  8  1  0  0  0  0
 29 31  1  0  0  0  0
  8 14  2  0  0  0  0
 17 16  1  0  0  0  0
 24 25  1  0  0  0  0
 25  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 16  1  0  0  0  0
 31  2  1  0  0  0  0
 25 26  2  0  0  0  0
 14 13  1  0  0  0  0
 22 23  1  0  0  0  0
  6  5  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
 13 11  2  0  0  0  0
 14 15  1  0  0  0  0
 27 28  1  0  0  0  0
 32 52  1  0  0  0  0
 30 50  1  0  0  0  0
 28 48  1  0  0  0  0
 27 47  1  1  0  0  0
  2 36  1  1  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  4 37  1  1  0  0  0
 31 51  1  6  0  0  0
 29 49  1  6  0  0  0
 13 41  1  0  0  0  0
 10 39  1  0  0  0  0
  9 38  1  0  0  0  0
 12 40  1  0  0  0  0
 18 43  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 20 44  1  0  0  0  0
 15 42  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2804    0.5992   -2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -0.5171   -1.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8908   -0.1598    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1018    0.9281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1061   -1.2275    0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -0.7490    1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    0.2149    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    0.8907    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204    0.5076   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    1.1211   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    2.1196   -2.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    2.7421   -3.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    2.5194   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    1.9033   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    2.2854    0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    0.6852    2.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649    0.1407    3.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    0.6443    4.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    0.1264    6.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505    0.6462    7.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -0.8876    6.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -1.3866    5.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -2.3847    5.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -0.8724    4.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -1.3764    3.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -2.2804    3.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -2.4660    0.7447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4095   -2.3858    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -2.9392   -0.7049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6222   -4.1340   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -1.8694   -1.6890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0421   -2.2865   -3.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.7018   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.4187   -3.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    1.5612   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.5531   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.7084    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -0.2753   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965    0.8077   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683    2.3590   -3.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813    3.3054   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    2.8666    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323    1.4362    4.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    0.2011    7.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -1.2984    7.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -2.6523    5.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -3.2233    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.4570    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -3.1981   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -4.0696   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -1.7867   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -3.2282   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 11 10  1  0
  4 27  1  0
 10  9  2  0
  9  8  1  0
 11 12  1  0
  4  5  1  0
 19 21  2  0
 22 24  2  0
  2  1  1  0
 17 18  2  0
 18 19  1  0
 22 21  1  0
 31 32  1  0
 29 30  1  0
 17 24  1  0
 27 29  1  0
  7  8  1  0
 29 31  1  0
  8 14  2  0
 17 16  1  0
 24 25  1  0
 25  6  1  0
  6  7  2  0
  7 16  1  0
 31  2  1  0
 25 26  2  0
 14 13  1  0
 22 23  1  0
  6  5  1  0
  2  3  1  0
 19 20  1  0
 13 11  2  0
 14 15  1  0
 27 28  1  0
 32 52  1  0
 30 50  1  0
 28 48  1  0
 27 47  1  1
  2 36  1  1
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 37  1  1
 31 51  1  6
 29 49  1  6
 13 41  1  0
 10 39  1  0
  9 38  1  0
 12 40  1  0
 18 43  1  0
 21 45  1  0
 23 46  1  0
 20 44  1  0
 15 42  1  0
M  END


  Mrv1652306202122523D          

 52 55  0  0  0  0            999 V2000
    1.2804    0.5992   -2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -0.5171   -1.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8908   -0.1598    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1018    0.9281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1061   -1.2275    0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -0.7490    1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    0.2149    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    0.8907    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204    0.5076   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    1.1211   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    2.1196   -2.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    2.7421   -3.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    2.5194   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    1.9033   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    2.2854    0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    0.6852    2.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649    0.1407    3.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    0.6443    4.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    0.1264    6.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505    0.6462    7.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -0.8876    6.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -1.3866    5.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -2.3847    5.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -0.8724    4.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -1.3764    3.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -2.2804    3.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -2.4660    0.7447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4095   -2.3858    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -2.9392   -0.7049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6222   -4.1340   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -1.8694   -1.6890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0421   -2.2865   -3.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.7018   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.4187   -3.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    1.5612   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.5531   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.7084    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -0.2753   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965    0.8077   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683    2.3590   -3.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813    3.3054   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    2.8666    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323    1.4362    4.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    0.2011    7.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -1.2984    7.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -2.6523    5.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -3.2233    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.4570    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -3.1981   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -4.0696   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -1.7867   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -3.2282   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 11 10  1  0  0  0  0
  4 27  1  0  0  0  0
 10  9  2  0  0  0  0
  9  8  1  0  0  0  0
 11 12  1  0  0  0  0
  4  5  1  0  0  0  0
 19 21  2  0  0  0  0
 22 24  2  0  0  0  0
  2  1  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 22 21  1  0  0  0  0
 31 32  1  0  0  0  0
 29 30  1  0  0  0  0
 17 24  1  0  0  0  0
 27 29  1  0  0  0  0
  7  8  1  0  0  0  0
 29 31  1  0  0  0  0
  8 14  2  0  0  0  0
 17 16  1  0  0  0  0
 24 25  1  0  0  0  0
 25  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 16  1  0  0  0  0
 31  2  1  0  0  0  0
 25 26  2  0  0  0  0
 14 13  1  0  0  0  0
 22 23  1  0  0  0  0
  6  5  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
 13 11  2  0  0  0  0
 14 15  1  0  0  0  0
 27 28  1  0  0  0  0
 32 52  1  0  0  0  0
 30 50  1  0  0  0  0
 28 48  1  0  0  0  0
 27 47  1  1  0  0  0
  2 36  1  1  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  4 37  1  1  0  0  0
 31 51  1  6  0  0  0
 29 49  1  6  0  0  0
 13 41  1  0  0  0  0
 10 39  1  0  0  0  0
  9 38  1  0  0  0  0
 12 40  1  0  0  0  0
 18 43  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 20 44  1  0  0  0  0
 15 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(23)6-13(14)31-19(20)10-3-2-8(22)4-11(10)24/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1

> <INCHI_KEY>
XTWGHHWWOOEMMH-HQBVPOQASA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.38

> <EXACT_MASS>
448.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.55275245336124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.9020746706666665

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.6759113007115785

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.363411616047529

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122004081726917

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
107.7318

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2804    0.5992   -2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -0.5171   -1.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8908   -0.1598    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1018    0.9281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1061   -1.2275    0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -0.7490    1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    0.2149    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    0.8907    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204    0.5076   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    1.1211   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    2.1196   -2.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    2.7421   -3.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    2.5194   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    1.9033   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    2.2854    0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    0.6852    2.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649    0.1407    3.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    0.6443    4.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    0.1264    6.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505    0.6462    7.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -0.8876    6.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -1.3866    5.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -2.3847    5.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -0.8724    4.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -1.3764    3.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -2.2804    3.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -2.4660    0.7447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4095   -2.3858    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -2.9392   -0.7049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6222   -4.1340   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -1.8694   -1.6890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0421   -2.2865   -3.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.7018   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.4187   -3.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    1.5612   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.5531   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.7084    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -0.2753   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965    0.8077   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683    2.3590   -3.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813    3.3054   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    2.8666    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323    1.4362    4.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    0.2011    7.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -1.2984    7.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -2.6523    5.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -3.2233    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.4570    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -3.1981   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -4.0696   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -1.7867   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -3.2282   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 11 10  1  0
  4 27  1  0
 10  9  2  0
  9  8  1  0
 11 12  1  0
  4  5  1  0
 19 21  2  0
 22 24  2  0
  2  1  1  0
 17 18  2  0
 18 19  1  0
 22 21  1  0
 31 32  1  0
 29 30  1  0
 17 24  1  0
 27 29  1  0
  7  8  1  0
 29 31  1  0
  8 14  2  0
 17 16  1  0
 24 25  1  0
 25  6  1  0
  6  7  2  0
  7 16  1  0
 31  2  1  0
 25 26  2  0
 14 13  1  0
 22 23  1  0
  6  5  1  0
  2  3  1  0
 19 20  1  0
 13 11  2  0
 14 15  1  0
 27 28  1  0
 32 52  1  0
 30 50  1  0
 28 48  1  0
 27 47  1  1
  2 36  1  1
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 37  1  1
 31 51  1  6
 29 49  1  6
 13 41  1  0
 10 39  1  0
  9 38  1  0
 12 40  1  0
 18 43  1  0
 21 45  1  0
 23 46  1  0
 20 44  1  0
 15 42  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       1.280   0.599  -2.223  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.685  -0.517  -1.371  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.891  -0.160   0.006  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.302  -1.102   0.928  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.106  -1.228   0.712  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.876  -0.749   1.758  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.800   0.215   1.592  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.972   0.891   0.299  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.020   0.508  -0.550  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.181   1.121  -1.795  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.293   2.120  -2.186  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.413   2.742  -3.393  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.252   2.519  -1.356  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.095   1.903  -0.116  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.075   2.285   0.714  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.653   0.685   2.573  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.565   0.141   3.828  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.430   0.644   4.799  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.388   0.126   6.090  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.250   0.646   7.009  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.496  -0.888   6.428  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.635  -1.387   5.453  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.782  -2.385   5.842  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667  -0.872   4.151  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.772  -1.376   3.101  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.977  -2.280   3.345  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.997  -2.466   0.745  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.410  -2.386   1.041  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.850  -2.939  -0.705  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.622  -4.134  -0.923  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.338  -1.869  -1.689  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.042  -2.287  -3.025  0.00  0.00           O+0
HETATM   33  H   UNK     0       2.355   0.702  -2.038  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.123   0.419  -3.291  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.826   1.561  -1.963  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.390  -0.553  -1.586  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.543  -0.708   1.924  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.712  -0.275  -0.248  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.997   0.808  -2.440  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.168   2.359  -3.870  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.581   3.305  -1.687  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.474   2.867   0.219  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.132   1.436   4.553  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.108   0.201   7.862  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.457  -1.298   7.432  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.243  -2.652   5.064  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.576  -3.223   1.413  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.680  -1.457   0.901  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.193  -3.198  -0.925  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.382  -4.070  -0.307  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.430  -1.787  -1.619  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.305  -3.228  -3.066  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1   31    3   36                                             
CONECT    3    4    2                                                       
CONECT    4    3   27    5   37                                             
CONECT    5    4    6                                                       
CONECT    6   25    7    5                                                  
CONECT    7    8    6   16                                                  
CONECT    8    9    7   14                                                  
CONECT    9   10    8   38                                                  
CONECT   10   11    9   39                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   40                                                       
CONECT   13   14   11   41                                                  
CONECT   14    8   13   15                                                  
CONECT   15   14   42                                                       
CONECT   16   17    7                                                       
CONECT   17   18   24   16                                                  
CONECT   18   17   19   43                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19   44                                                       
CONECT   21   19   22   45                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22   46                                                       
CONECT   24   22   17   25                                                  
CONECT   25   24    6   26                                                  
CONECT   26   25                                                            
CONECT   27    4   29   28   47                                             
CONECT   28   27   48                                                       
CONECT   29   30   27   31   49                                             
CONECT   30   29   50                                                       
CONECT   31   32   29    2   51                                             
CONECT   32   31   52                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    4                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   15                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   23                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

RDKit          3D

52 55  0  0  0  0  0  0  0  0999 V2000
    1.2804    0.5992   -2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -0.5171   -1.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8908   -0.1598    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1018    0.9281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1061   -1.2275    0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -0.7490    1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    0.2149    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    0.8907    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204    0.5076   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    1.1211   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    2.1196   -2.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    2.7421   -3.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    2.5194   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    1.9033   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    2.2854    0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    0.6852    2.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649    0.1407    3.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    0.6443    4.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    0.1264    6.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505    0.6462    7.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -0.8876    6.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -1.3866    5.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -2.3847    5.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -0.8724    4.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -1.3764    3.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -2.2804    3.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -2.4660    0.7447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4095   -2.3858    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -2.9392   -0.7049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6222   -4.1340   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -1.8694   -1.6890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0421   -2.2865   -3.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.7018   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.4187   -3.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    1.5612   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.5531   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.7084    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -0.2753   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965    0.8077   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683    2.3590   -3.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813    3.3054   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    2.8666    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323    1.4362    4.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    0.2011    7.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -1.2984    7.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -2.6523    5.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -3.2233    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.4570    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -3.1981   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -4.0696   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -1.7867   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -3.2282   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 11 10  1  0
  4 27  1  0
 10  9  2  0
  9  8  1  0
 11 12  1  0
  4  5  1  0
 19 21  2  0
 22 24  2  0
  2  1  1  0
 17 18  2  0
 18 19  1  0
 22 21  1  0
 31 32  1  0
 29 30  1  0
 17 24  1  0
 27 29  1  0
  7  8  1  0
 29 31  1  0
  8 14  2  0
 17 16  1  0
 24 25  1  0
 25  6  1  0
  6  7  2  0
  7 16  1  0
 31  2  1  0
 25 26  2  0
 14 13  1  0
 22 23  1  0
  6  5  1  0
  2  3  1  0
 19 20  1  0
 13 11  2  0
 14 15  1  0
 27 28  1  0
 32 52  1  0
 30 50  1  0
 28 48  1  0
 27 47  1  1
  2 36  1  1
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 37  1  1
 31 51  1  6
 29 49  1  6
 13 41  1  0
 10 39  1  0
  9 38  1  0
 12 40  1  0
 18 43  1  0
 21 45  1  0
 23 46  1  0
 20 44  1  0
 15 42  1  0
M  END

View in JSmol

Synonyms

Value	Source
2-(2,4-Dihydroxyphenyl)-3-(a-L-rhamnopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator
2-(2,4-Dihydroxyphenyl)-3-(α-L-rhamnopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator

Chemical Formula

C₂₁H₂₀O₁₁

Average Mass

448.3800 Da

Monoisotopic Mass

448.10056 Da

IUPAC Name

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1

InChI Identifier

InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(23)6-13(14)31-19(20)10-3-2-8(22)4-11(10)24/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1

InChI Key

XTWGHHWWOOEMMH-HQBVPOQASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Muehlenbeckia platyclada	JEOL database	Yen, C.-T., et al, Chem. Pharm. Bull. 57, 280 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen 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	1.31	ALOGPS
logP	0.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.36	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.73 m³·mol⁻¹	ChemAxon
Polarizability	42.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

102037135

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yen, C.-T., et al. (2009). Yen, C.-T., et al, Chem. Pharm. Bull. 57, 280 (2009). Chem. Pharm. Bull..

Showing NP-Card for morin-3-O-alpha-rhamnopyranoside (NP0038080)

MOL for NP0038080 (morin-3-O-alpha-rhamnopyranoside)

3D MOL for NP0038080 (morin-3-O-alpha-rhamnopyranoside)

3D SDF for NP0038080 (morin-3-O-alpha-rhamnopyranoside)

3D-SDF for NP0038080 (morin-3-O-alpha-rhamnopyranoside)

PDB for NP0038080 (morin-3-O-alpha-rhamnopyranoside)

3D PDB for NP0038080 (morin-3-O-alpha-rhamnopyranoside)

SMILES for NP0038080 (morin-3-O-alpha-rhamnopyranoside)

INCHI for NP0038080 (morin-3-O-alpha-rhamnopyranoside)

Structure for NP0038080 (morin-3-O-alpha-rhamnopyranoside)

3D Structure for NP0038080 (morin-3-O-alpha-rhamnopyranoside)