NP-MRD: Showing NP-Card for (2S)-5,7,2',5'-tetrahydroxyflavanone 7-O-beta-D-glucuronopyranoside (NP0029520)

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Record Information

Version

2.0

Created at

2021-06-19 21:07:25 UTC

Updated at

2021-06-29 23:56:55 UTC

NP-MRD ID

NP0029520

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2S)-5,7,2',5'-tetrahydroxyflavanone 7-O-beta-D-glucuronopyranoside

Provided By

JEOL Database JEOL Logo

Description

(2S)-5,7,2',5'-tetrahydroxyflavanone 7-O-beta-D-glucuronopyranoside is found in Pyracantha coccinea, Scutellaria amabilis HARA (Yamaji-tatsunamisou) and Scutellaria amabilis HARA. (2S)-5,7,2',5'-tetrahydroxyflavanone 7-O-beta-D-glucuronopyranoside was first documented in 2006 (Miyaichi, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123073D          

 54 57  0  0  0  0            999 V2000
   -4.3727   -2.5757   -3.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -1.4799   -3.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296   -0.3062   -3.6519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3318    0.9705   -3.4162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1840    2.1913   -3.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8981    2.8567   -2.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6863    3.9627   -3.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3839    4.6304   -2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7896    4.4220   -4.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975    3.7685   -5.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061    2.6615   -5.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    2.0045   -6.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701    1.0307   -2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -0.0508   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    0.1336   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -0.9166   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -0.5947    0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -1.6372    1.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3410   -2.0072    0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -3.0348    0.9661 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1966   -3.4630   -0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9387   -4.6121    0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -2.5255    2.2282 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7314   -3.5402    2.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -2.0742    3.2525 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5356   -1.5001    4.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -1.0606    2.6337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1128   -0.7450    3.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -2.1578   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   -2.3482   -1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -3.6004   -2.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -1.2984   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014   -0.3719   -2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671   -0.3730   -4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    1.0041   -4.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8330    2.5066   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991    4.2196   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    5.2852   -4.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1902    4.1330   -6.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076    2.4549   -6.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    1.1068   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -2.5017    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -3.9148    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -3.6996   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.6511   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -4.4780    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -1.6790    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8294   -1.0887    4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.1237    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -0.1585    3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389   -2.9978   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -3.5997   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 18 17  1  0  0  0  0
 27 28  1  0  0  0  0
 14 13  1  0  0  0  0
 32  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
 25 26  1  0  0  0  0
  2  1  2  0  0  0  0
  4  5  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  2  0  0  0  0
 23 25  1  0  0  0  0
  6  7  1  0  0  0  0
 25 27  1  0  0  0  0
  7  9  2  0  0  0  0
 16 29  2  0  0  0  0
  9 10  1  0  0  0  0
 27 18  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 16 17  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
 24 48  1  0  0  0  0
 23 47  1  6  0  0  0
 18 42  1  1  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 20 43  1  1  0  0  0
 27 51  1  6  0  0  0
 28 52  1  0  0  0  0
 25 49  1  1  0  0  0
 26 50  1  0  0  0  0
 22 46  1  0  0  0  0
 29 53  1  0  0  0  0
 15 41  1  0  0  0  0
  3 33  1  0  0  0  0
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  4 35  1  6  0  0  0
  6 36  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 31 54  1  0  0  0  0
 12 40  1  0  0  0  0
  8 37  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -4.3727   -2.5757   -3.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -1.4799   -3.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296   -0.3062   -3.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318    0.9705   -3.4162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1840    2.1913   -3.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8981    2.8567   -2.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6863    3.9627   -3.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3839    4.6304   -2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7896    4.4220   -4.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975    3.7685   -5.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061    2.6615   -5.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    2.0045   -6.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701    1.0307   -2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -0.0508   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    0.1336   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -0.9166   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -0.5947    0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -1.6372    1.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3410   -2.0072    0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -3.0348    0.9661 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1966   -3.4630   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387   -4.6121    0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -2.5255    2.2282 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7314   -3.5402    2.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5356   -1.5001    4.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -1.0606    2.6337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1128   -0.7450    3.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8330    2.5066   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991    4.2196   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    5.2852   -4.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1902    4.1330   -6.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076    2.4549   -6.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    1.1068   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -2.5017    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -3.9148    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -3.6996   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.6511   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -4.4780    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -1.6790    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -3.1957    3.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1487   -3.5997   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 13  1  0
 32  2  1  0
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  4 13  1  0
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  2  1  2  0
  4  5  1  0
 21 22  1  0
  5  6  2  0
 23 25  1  0
  6  7  1  0
 25 27  1  0
  7  9  2  0
 16 29  2  0
  9 10  1  0
 27 18  1  0
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 16 17  1  0
 29 30  1  0
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 30 32  2  0
 11 12  1  0
 18 19  1  0
  7  8  1  0
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 20 21  1  0
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  3 33  1  0
  3 34  1  0
  4 35  1  6
  6 36  1  0
  9 38  1  0
 10 39  1  0
 31 54  1  0
 12 40  1  0
  8 37  1  0
M  END


  Mrv1652306192123073D          

 54 57  0  0  0  0            999 V2000
   -4.3727   -2.5757   -3.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -1.4799   -3.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296   -0.3062   -3.6519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3318    0.9705   -3.4162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1840    2.1913   -3.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8981    2.8567   -2.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6863    3.9627   -3.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3839    4.6304   -2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7896    4.4220   -4.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975    3.7685   -5.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061    2.6615   -5.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9387   -4.6121    0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -2.5255    2.2282 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7314   -3.5402    2.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -2.0742    3.2525 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5356   -1.5001    4.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -1.0606    2.6337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1128   -0.7450    3.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -2.1578   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   -2.3482   -1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -3.6004   -2.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -1.2984   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014   -0.3719   -2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671   -0.3730   -4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    1.0041   -4.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8330    2.5066   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991    4.2196   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    5.2852   -4.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1902    4.1330   -6.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076    2.4549   -6.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    1.1068   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -2.5017    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -3.9148    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -3.6996   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.6511   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -4.4780    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -1.6790    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -3.1957    3.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -2.9388    3.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -1.0887    4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.1237    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -0.1585    3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389   -2.9978   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -3.5997   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 18 17  1  0  0  0  0
 27 28  1  0  0  0  0
 14 13  1  0  0  0  0
 32  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
 25 26  1  0  0  0  0
  2  1  2  0  0  0  0
  4  5  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  2  0  0  0  0
 23 25  1  0  0  0  0
  6  7  1  0  0  0  0
 25 27  1  0  0  0  0
  7  9  2  0  0  0  0
 16 29  2  0  0  0  0
  9 10  1  0  0  0  0
 27 18  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 16 17  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
 24 48  1  0  0  0  0
 23 47  1  6  0  0  0
 18 42  1  1  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 20 43  1  1  0  0  0
 27 51  1  6  0  0  0
 28 52  1  0  0  0  0
 25 49  1  1  0  0  0
 26 50  1  0  0  0  0
 22 46  1  0  0  0  0
 29 53  1  0  0  0  0
 15 41  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  6  0  0  0
  6 36  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 31 54  1  0  0  0  0
 12 40  1  0  0  0  0
  8 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029520

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(O[H])C(=C1[H])[C@@]1([H])OC2=C([H])C(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])=C([H])C(O[H])=C2C(=O)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)10-3-8(23)1-2-11(10)24/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16-,18-,19+,20-,21-/m0/s1

> <INCHI_KEY>
YQTWPPLBGYVRIV-PRRLNRMFSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.396

> <EXACT_MASS>
450.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.49825111869349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.2634746353333332

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.420519584351092

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.560659530769465

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586574

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
105.41510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -4.3727   -2.5757   -3.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -1.4799   -3.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296   -0.3062   -3.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318    0.9705   -3.4162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1840    2.1913   -3.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8981    2.8567   -2.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6863    3.9627   -3.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3839    4.6304   -2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7896    4.4220   -4.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975    3.7685   -5.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061    2.6615   -5.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    2.0045   -6.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701    1.0307   -2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -0.0508   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    0.1336   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -0.9166   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -0.5947    0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -1.6372    1.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3410   -2.0072    0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -3.0348    0.9661 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1966   -3.4630   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387   -4.6121    0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -2.5255    2.2282 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7314   -3.5402    2.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -2.0742    3.2525 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5356   -1.5001    4.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -1.0606    2.6337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1128   -0.7450    3.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -2.1578   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   -2.3482   -1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -3.6004   -2.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -1.2984   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014   -0.3719   -2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671   -0.3730   -4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    1.0041   -4.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8330    2.5066   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991    4.2196   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    5.2852   -4.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1902    4.1330   -6.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076    2.4549   -6.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    1.1068   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -2.5017    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -3.9148    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -3.6996   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.6511   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -4.4780    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -1.6790    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -3.1957    3.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -2.9388    3.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -1.0887    4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.1237    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -0.1585    3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389   -2.9978   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -3.5997   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 15 16  1  0
 14 32  1  0
 19 20  1  0
 20 23  1  0
 18 17  1  0
 27 28  1  0
 14 13  1  0
 32  2  1  0
  2  3  1  0
  3  4  1  0
  4 13  1  0
 25 26  1  0
  2  1  2  0
  4  5  1  0
 21 22  1  0
  5  6  2  0
 23 25  1  0
  6  7  1  0
 25 27  1  0
  7  9  2  0
 16 29  2  0
  9 10  1  0
 27 18  1  0
 10 11  2  0
 11  5  1  0
 16 17  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 11 12  1  0
 18 19  1  0
  7  8  1  0
 23 24  1  0
 20 21  1  0
 24 48  1  0
 23 47  1  6
 18 42  1  1
 21 44  1  0
 21 45  1  0
 20 43  1  1
 27 51  1  6
 28 52  1  0
 25 49  1  1
 26 50  1  0
 22 46  1  0
 29 53  1  0
 15 41  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  6
  6 36  1  0
  9 38  1  0
 10 39  1  0
 31 54  1  0
 12 40  1  0
  8 37  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0      -4.373  -2.576  -3.898  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.241  -1.480  -3.358  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.130  -0.306  -3.652  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.332   0.971  -3.416  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.184   2.191  -3.717  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.898   2.857  -2.706  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.686   3.963  -3.017  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.384   4.630  -2.055  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.790   4.422  -4.324  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.098   3.769  -5.341  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.306   2.662  -5.034  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.636   2.005  -6.027  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.870   1.031  -2.051  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.104  -0.051  -1.703  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.196   0.134  -0.660  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.372  -0.917  -0.239  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.525  -0.595   0.784  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.295  -1.637   1.336  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.341  -2.007   0.433  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.186  -3.035   0.966  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.197  -3.463  -0.107  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.939  -4.612   0.288  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.901  -2.526   2.228  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.731  -3.540   2.803  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.860  -2.074   3.252  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.536  -1.500   4.382  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.899  -1.061   2.634  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.113  -0.745   3.604  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.469  -2.158  -0.870  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.395  -2.348  -1.897  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.451  -3.600  -2.448  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.218  -1.298  -2.312  0.00  0.00           C+0
HETATM   33  H   UNK     0      -6.001  -0.372  -2.990  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.467  -0.373  -4.692  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.437   1.004  -4.055  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.833   2.507  -1.679  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.199   4.220  -1.194  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.410   5.285  -4.548  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.190   4.133  -6.359  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.808   2.455  -6.872  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.120   1.107  -0.181  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.336  -2.502   1.585  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.578  -3.915   1.218  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.677  -3.700  -1.042  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.897  -2.651  -0.333  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.199  -4.478   1.225  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.554  -1.679   1.980  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.975  -3.196   3.689  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.310  -2.939   3.645  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.829  -1.089   4.921  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.431  -0.124   2.426  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.749  -0.159   3.149  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.839  -2.998  -0.596  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.149  -3.600  -3.143  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   32    3    1                                                  
CONECT    3    2    4   33   34                                             
CONECT    4    3   13    5   35                                             
CONECT    5    4    6   11                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7   37                                                       
CONECT    9    7   10   38                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11   40                                                       
CONECT   13   14    4                                                       
CONECT   14   15   32   13                                                  
CONECT   15   14   16   41                                                  
CONECT   16   15   29   17                                                  
CONECT   17   18   16                                                       
CONECT   18   17   27   19   42                                             
CONECT   19   20   18                                                       
CONECT   20   19   23   21   43                                             
CONECT   21   22   20   44   45                                             
CONECT   22   21   46                                                       
CONECT   23   20   25   24   47                                             
CONECT   24   23   48                                                       
CONECT   25   26   23   27   49                                             
CONECT   26   25   50                                                       
CONECT   27   28   25   18   51                                             
CONECT   28   27   52                                                       
CONECT   29   16   30   53                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   54                                                       
CONECT   32   14    2   30                                                  
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    6                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   12                                                            
CONECT   41   15                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   31                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
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   -4.2408   -1.4799   -3.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296   -0.3062   -3.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318    0.9705   -3.4162 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1966   -3.4630   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387   -4.6121    0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5356   -1.5001    4.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3951   -2.3482   -1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -3.6004   -2.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8330    2.5066   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991    4.2196   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    5.2852   -4.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1902    4.1330   -6.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076    2.4549   -6.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    1.1068   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -2.5017    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -3.9148    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -3.6996   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.6511   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -4.4780    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -1.6790    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -3.1957    3.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -2.9388    3.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -1.0887    4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.1237    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -0.1585    3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389   -2.9978   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -3.5997   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
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  5  6  2  0
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  6  7  1  0
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  7  9  2  0
 16 29  2  0
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 27 18  1  0
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 29 30  1  0
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 30 32  2  0
 11 12  1  0
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 23 47  1  6
 18 42  1  1
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  3 33  1  0
  3 34  1  0
  4 35  1  6
  6 36  1  0
  9 38  1  0
 10 39  1  0
 31 54  1  0
 12 40  1  0
  8 37  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₁₁

Average Mass

450.3960 Da

Monoisotopic Mass

450.11621 Da

IUPAC Name

(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(O[H])C(=C1[H])[C@@]1([H])OC2=C([H])C(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])=C([H])C(O[H])=C2C(=O)C1([H])[H]

InChI Identifier

InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)10-3-8(23)1-2-11(10)24/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16-,18-,19+,20-,21-/m0/s1

InChI Key

YQTWPPLBGYVRIV-PRRLNRMFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Pyracantha coccinea	Plant	KNApSAcK
Scutellaria amabilis	JEOL database	Miyaichi, Y., et al, Chem. Pharm. Bull. 54, 435 (2006)
Scutellaria amabilis HARA	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	-0.07	ALOGPS
logP	0.26	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.42 m³·mol⁻¹	ChemAxon
Polarizability	44.5 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

Not Available

References

General References

Miyaichi, Y., et al. (2006). Miyaichi, Y., et al, Chem. Pharm. Bull. 54, 435 (2006). Chem. Pharm. Bull..

Showing NP-Card for (2S)-5,7,2',5'-tetrahydroxyflavanone 7-O-beta-D-glucuronopyranoside (NP0029520)

MOL for NP0029520 ((2S)-5,7,2',5'-tetrahydroxyflavanone 7-O-beta-D-glucuronopyranoside)

3D MOL for NP0029520 ((2S)-5,7,2',5'-tetrahydroxyflavanone 7-O-beta-D-glucuronopyranoside)

3D SDF for NP0029520 ((2S)-5,7,2',5'-tetrahydroxyflavanone 7-O-beta-D-glucuronopyranoside)

3D-SDF for NP0029520 ((2S)-5,7,2',5'-tetrahydroxyflavanone 7-O-beta-D-glucuronopyranoside)

PDB for NP0029520 ((2S)-5,7,2',5'-tetrahydroxyflavanone 7-O-beta-D-glucuronopyranoside)

3D PDB for NP0029520 ((2S)-5,7,2',5'-tetrahydroxyflavanone 7-O-beta-D-glucuronopyranoside)

SMILES for NP0029520 ((2S)-5,7,2',5'-tetrahydroxyflavanone 7-O-beta-D-glucuronopyranoside)

INCHI for NP0029520 ((2S)-5,7,2',5'-tetrahydroxyflavanone 7-O-beta-D-glucuronopyranoside)

Structure for NP0029520 ((2S)-5,7,2',5'-tetrahydroxyflavanone 7-O-beta-D-glucuronopyranoside)

3D Structure for NP0029520 ((2S)-5,7,2',5'-tetrahydroxyflavanone 7-O-beta-D-glucuronopyranoside)