NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(2r,3r)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0183217)

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Record Information

Version

2.0

Created at

2022-09-03 22:05:02 UTC

Updated at

2022-09-03 22:05:02 UTC

NP-MRD ID

NP0183217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(2r,3r)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Vatalbinoside C belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on Vatalbinoside C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042200052D          

 56 62  0  0  1  0            999 V2000
    2.0722    6.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    5.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    4.9473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0300    4.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.5496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    3.7211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    4.5057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3909    4.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    5.1188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7132    5.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 26 39  1  0  0  0  0
 39 40  2  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 49  1  0  0  0  0
 12 50  2  0  0  0  0
  7 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
   10.1705   -1.2521    2.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -0.5558    1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018   -1.3387    1.9116 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6175   -1.2797    1.5226 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1502    0.0685    2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    0.7257    2.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    0.8352    4.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.2619    1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    1.1679    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    1.7706   -0.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5088    0.8259   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    0.6982   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    1.6044    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    2.7559    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3188    4.7525    2.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265    5.5209    3.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    5.0624    3.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7279    3.8723    3.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258    3.0742    2.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4493   -2.7603   -0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0023   -0.1414   -1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    0.2258   -2.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807    1.6009   -2.0008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6869    2.4599   -2.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    3.5945   -3.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    4.5023   -4.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    4.2766   -4.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    5.1849   -5.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    3.1762   -4.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0646   -3.8241   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7694   -2.0364   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952   -2.7749    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985   -3.5583    3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  2  0
 25 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 15 14  2  0
 14 13  1  0
 13 42  1  0
 42 41  1  0
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 28 37  1  0
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  5 61  1  1
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 55 97  1  6
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 53 95  1  6
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  8 62  1  0
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 11 64  1  0
 37 83  1  1
 38 84  1  0
 35 81  1  6
 36 82  1  0
 33 79  1  1
 34 80  1  0
M  END


  Mrv1652309042200052D          

 56 62  0  0  1  0            999 V2000
    2.0722    6.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0300    4.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.5496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9851    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523    4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    3.7211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    4.5057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3909    4.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    5.1188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7132    5.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 26 39  1  0  0  0  0
 39 40  2  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 49  1  0  0  0  0
 12 50  2  0  0  0  0
  7 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0183217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=C3[C@H]([C@@H](OC3=C2)C2=CC=C(O)C=C2)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-13-21(11-24(45)14-25)31-30-20(4-1-18-2-7-22(43)8-3-18)12-26(53-40-37(51)35(49)33(47)29(17-42)56-40)15-27(30)54-38(31)19-5-9-23(44)10-6-19/h1-15,28-29,31-51H,16-17H2/b4-1+/t28-,29-,31-,32-,33-,34+,35+,36-,37-,38+,39-,40-/m1/s1

> <INCHI_KEY>
LZDBTSVRCPFSKK-DDRJOOFFSA-N

> <FORMULA>
C40H42O16

> <MOLECULAR_WEIGHT>
778.76

> <EXACT_MASS>
778.247285272

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.58123448374661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(2R,3R)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
1.4243582833333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.283250018766712

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.748645644350583

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345708841

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
194.32829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(2R,3R)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0       3.868  11.844   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.344  10.379   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.313   9.235   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.789   7.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.759   6.626   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.235   5.161   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.204   4.017   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.698   4.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.839   3.513   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258   4.087   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924   4.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   6.397   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258   7.167   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.258   8.707   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.591   6.397   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.591   4.857   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.925  -5.153   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.259  -7.463   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.592  -6.693   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.591  -9.003   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.924  -7.463   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.940  -1.303   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.253   6.946   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.222   5.802   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.777   8.411   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.730   8.731   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.807   9.555   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.331  11.020   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   50                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   50                                                  
CONECT   13   12   14   42                                                  
CONECT   14   13   15   40                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   15   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   26   40                                                       
CONECT   40   39   14   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   13   43                                                  
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   43                                                       
CONECT   50   12    7                                                       
CONECT   51    5   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₆

Average Mass

778.7600 Da

Monoisotopic Mass

778.24729 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(2R,3R)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=C3[C@H]([C@@H](OC3=C2)C2=CC=C(O)C=C2)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-13-21(11-24(45)14-25)31-30-20(4-1-18-2-7-22(43)8-3-18)12-26(53-40-37(51)35(49)33(47)29(17-42)56-40)15-27(30)54-38(31)19-5-9-23(44)10-6-19/h1-15,28-29,31-51H,16-17H2/b4-1+/t28-,29-,31-,32-,33-,34+,35+,36-,37-,38+,39-,40-/m1/s1

InChI Key

LZDBTSVRCPFSKK-DDRJOOFFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Stilbene glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
1-phenylcoumaran
Stilbene
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Coumaran
Phenoxy compound
Phenol ether
Styrene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
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	1.42	ChemAxon
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.33 m³·mol⁻¹	ChemAxon
Polarizability	77.58 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25028416

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46938653

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(2r,3r)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0183217)

MOL for NP0183217 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(2r,3r)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0183217 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(2r,3r)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0183217 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(2r,3r)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0183217 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(2r,3r)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0183217 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(2r,3r)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0183217 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(2r,3r)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0183217 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(2r,3r)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0183217 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(2r,3r)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0183217 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(2r,3r)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0183217 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(2r,3r)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)