NP-MRD: Showing NP-Card for itoside K (NP0033752)

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Record Information

Version

2.0

Created at

2021-06-20 17:40:55 UTC

Updated at

2021-06-30 00:03:44 UTC

NP-MRD ID

NP0033752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

itoside K

Provided By

JEOL Database JEOL Logo

Description

Itoside K belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. itoside K is found in Itoa orientalis. itoside K was first documented in 2008 (Chai, X. Y., et al.). Based on a literature review very few articles have been published on Itoside K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119403D          

 75 78  0  0  0  0            999 V2000
   -0.2502   -2.3845    5.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -2.9202    4.3030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1087   -1.8735    3.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -2.2992    1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.3923    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -1.7610   -0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -3.0288   -0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3135   -4.1105   -0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -5.3838   -0.8743 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6729   -6.4929   -0.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0755   -7.7791   -0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -5.4828   -2.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9722   -6.7404   -2.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   -4.3427   -2.8967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3055   -4.4029   -4.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -2.9886   -2.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7251   -1.9754   -2.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -0.0188    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    1.0117   -0.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6445    1.0590   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    0.7325   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    0.7827   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921    0.4347   -0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    1.1793   -2.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    1.5365   -2.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    1.4773   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    1.8343   -2.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    1.6364   -4.0936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4809    0.2429   -4.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -0.0340   -5.8063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6349   -1.5272   -6.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9249   -1.8627   -5.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    0.3347   -6.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2162    0.1581   -7.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.8073   -5.9686 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6894    2.1354   -6.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    2.1246   -4.4949 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2096    3.5423   -4.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    0.4110    2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -0.5056    3.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    0.0080    4.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -3.1364    6.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -3.3409    4.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -3.7172    4.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -3.3578    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -3.1455   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230   -5.5016   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -6.4977   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -6.3213    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -7.8275   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -5.4136   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -6.6227   -3.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7951   -3.6091   -4.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -2.7401   -2.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -1.1544   -2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.8088   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    2.0145    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715    0.4336    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535    0.5492   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344    1.2292   -2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817    1.8721   -3.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    2.2375   -4.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.5328   -6.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -2.1374   -5.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -1.8044   -7.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.5111   -4.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -0.2789   -5.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -0.7918   -7.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    2.4553   -6.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    1.8401   -7.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    1.6488   -3.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876    3.7628   -4.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    1.4674    2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -0.7605    5.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 31 32  1  0  0  0  0
 10 11  1  0  0  0  0
 19 20  1  0  0  0  0
  7 16  1  0  0  0  0
 20 26  2  0  0  0  0
 16 14  1  0  0  0  0
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 12  9  1  0  0  0  0
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  9  8  1  0  0  0  0
 22 21  2  0  0  0  0
 21 20  1  0  0  0  0
 26 27  1  0  0  0  0
  8  7  1  0  0  0  0
 19 18  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  2  0  0  0  0
  5 18  1  0  0  0  0
 14 15  1  0  0  0  0
 18 39  2  0  0  0  0
 16 17  1  0  0  0  0
 39 40  1  0  0  0  0
 28 37  1  0  0  0  0
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  3  4  1  0  0  0  0
 37 35  1  0  0  0  0
 40 41  1  0  0  0  0
 35 33  1  0  0  0  0
  3  2  1  0  0  0  0
 33 30  1  0  0  0  0
  2  1  1  0  0  0  0
 30 29  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
 30 31  1  0  0  0  0
 28 27  1  0  0  0  0
 11 50  1  0  0  0  0
  7 46  1  1  0  0  0
 12 51  1  6  0  0  0
 13 52  1  0  0  0  0
 14 53  1  1  0  0  0
 15 54  1  0  0  0  0
 16 55  1  6  0  0  0
 17 56  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  9 47  1  1  0  0  0
 28 63  1  6  0  0  0
 33 68  1  1  0  0  0
 34 69  1  0  0  0  0
 35 70  1  6  0  0  0
 36 71  1  0  0  0  0
 37 72  1  1  0  0  0
 38 73  1  0  0  0  0
 31 65  1  0  0  0  0
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 30 64  1  6  0  0  0
 32 67  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 25 62  1  0  0  0  0
 24 61  1  0  0  0  0
 21 59  1  0  0  0  0
  4 45  1  0  0  0  0
 39 74  1  0  0  0  0
 41 75  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  1 42  1  0  0  0  0
 23 60  1  0  0  0  0
M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -0.2502   -2.3845    5.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -2.9202    4.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -1.8735    3.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -2.2992    1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.3923    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -1.7610   -0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -3.0288   -0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3135   -4.1105   -0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -5.3838   -0.8743 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6729   -6.4929   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -7.7791   -0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3055   -4.4029   -4.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -2.9886   -2.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7251   -1.9754   -2.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -0.0188    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    1.0117   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3435   -0.7918   -7.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8136    1.8401   -7.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4182    1.4674    2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -0.7605    5.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 33 34  1  0
 35 36  1  0
 37 38  1  0
 31 32  1  0
 10 11  1  0
 19 20  1  0
  7 16  1  0
 20 26  2  0
 16 14  1  0
 26 25  1  0
 14 12  1  0
 25 24  2  0
 12  9  1  0
 24 22  1  0
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 22 21  2  0
 21 20  1  0
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 11 50  1  0
  7 46  1  1
 12 51  1  6
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 39 74  1  0
 41 75  1  0
  2 43  1  0
  2 44  1  0
  1 42  1  0
 23 60  1  0
M  END


  Mrv1652306202119403D          

 75 78  0  0  0  0            999 V2000
   -0.2502   -2.3845    5.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -2.9202    4.3030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1087   -1.8735    3.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -2.2992    1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.3923    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -1.7610   -0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -3.0288   -0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3135   -4.1105   -0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -5.3838   -0.8743 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6729   -6.4929   -0.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0755   -7.7791   -0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -5.4828   -2.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9722   -6.7404   -2.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4809    0.2429   -4.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6349   -1.5272   -6.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9249   -1.8627   -5.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    0.3347   -6.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2162    0.1581   -7.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.8073   -5.9686 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6894    2.1354   -6.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2502   -0.5056    3.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0144   -3.3409    4.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7951   -3.6091   -4.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -2.7401   -2.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -1.1544   -2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.8088   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0994   -2.1374   -5.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -1.8044   -7.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.5111   -4.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -0.2789   -5.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -0.7918   -7.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8293    1.6488   -3.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876    3.7628   -4.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    1.4674    2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 28  1  0  0  0  0
 33 34  1  0  0  0  0
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 31 32  1  0  0  0  0
 10 11  1  0  0  0  0
 19 20  1  0  0  0  0
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 16 14  1  0  0  0  0
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 12  9  1  0  0  0  0
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 41 75  1  0  0  0  0
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  2 44  1  0  0  0  0
  1 42  1  0  0  0  0
 23 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H])C([H])([H])C1=C([H])C(O[H])=C(C([H])=C1O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O15/c27-7-12-6-16(39-26-24(37)22(35)20(33)18(9-29)41-26)11(5-14(12)31)3-10-4-13(30)1-2-15(10)38-25-23(36)21(34)19(32)17(8-28)40-25/h1-2,4-6,17-37H,3,7-9H2/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1

> <INCHI_KEY>
RFRZSWVFCKMECH-PCIRLDFKSA-N

> <FORMULA>
C26H34O15

> <MOLECULAR_WEIGHT>
586.543

> <EXACT_MASS>
586.189770395

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.44508882650065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-hydroxy-2-[(5-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]-5-(hydroxymethyl)phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-2.4527073976666656

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.390655279670963

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.711471438710909

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953477616327

> <JCHEM_POLAR_SURFACE_AREA>
259.44999999999993

> <JCHEM_REFRACTIVITY>
134.82350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-hydroxy-2-[(5-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]-5-(hydroxymethyl)phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
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    0.0035   -2.9202    4.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -1.8735    3.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5660   -3.0288   -0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2440   -5.3838   -0.8743 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6729   -6.4929   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
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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  O   UNK     0      -0.250  -2.385   5.601  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.004  -2.920   4.303  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.109  -1.874   3.223  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.027  -2.299   1.883  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.100  -1.392   0.817  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.008  -1.761  -0.500  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.566  -3.029  -0.864  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.314  -4.111  -0.533  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.244  -5.384  -0.874  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.673  -6.493  -0.341  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.076  -7.779  -0.462  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.404  -5.483  -2.396  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.972  -6.740  -2.780  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.293  -4.343  -2.897  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.306  -4.403  -4.333  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.781  -2.989  -2.396  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.725  -1.975  -2.780  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.227  -0.019   1.084  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.321   1.012  -0.025  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.645   1.059  -0.772  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.854   0.733  -0.131  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.058   0.783  -0.823  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.192   0.435  -0.151  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.098   1.179  -2.151  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.911   1.537  -2.795  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.686   1.477  -2.118  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.488   1.834  -2.680  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.338   1.636  -4.094  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.481   0.243  -4.405  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.352  -0.034  -5.806  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.635  -1.527  -6.001  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.925  -1.863  -5.486  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.058   0.335  -6.287  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.216   0.158  -7.698  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.327   1.807  -5.969  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.689   2.135  -6.290  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.069   2.125  -4.495  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.210   3.542  -4.312  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.305   0.411   2.419  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.250  -0.506   3.465  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.341   0.008   4.728  0.00  0.00           O+0
HETATM   42  H   UNK     0      -0.185  -3.136   6.218  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.014  -3.341   4.302  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.726  -3.717   4.123  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.125  -3.358   1.695  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.535  -3.146  -0.358  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.223  -5.502  -0.390  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.633  -6.498  -0.869  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.896  -6.321   0.717  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.317  -7.827  -1.361  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.576  -5.414  -2.885  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.226  -6.623  -3.721  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.332  -4.502  -2.583  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.795  -3.609  -4.645  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.160  -2.740  -2.903  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.433  -1.154  -2.330  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.506   0.809  -0.717  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.132   2.014   0.380  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.872   0.434   0.914  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.954   0.549  -0.743  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.034   1.229  -2.697  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.982   1.872  -3.824  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.081   2.237  -4.633  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.120   0.533  -6.348  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.099  -2.137  -5.465  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.614  -1.804  -7.059  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.947  -1.511  -4.564  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.818  -0.279  -5.788  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.343  -0.792  -7.875  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.712   2.455  -6.606  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.814   1.840  -7.214  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.829   1.649  -3.863  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.088   3.763  -4.682  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.418   1.467   2.653  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.345  -0.761   5.340  0.00  0.00           H+0
CONECT    1    2   42                                                       
CONECT    2    3    1   43   44                                             
CONECT    3   40    4    2                                                  
CONECT    4    5    3   45                                                  
CONECT    5    4   18    6                                                  
CONECT    6    5    7                                                       
CONECT    7   16    8    6   46                                             
CONECT    8    9    7                                                       
CONECT    9   12    8   10   47                                             
CONECT   10   11    9   48   49                                             
CONECT   11   10   50                                                       
CONECT   12   14    9   13   51                                             
CONECT   13   12   52                                                       
CONECT   14   16   12   15   53                                             
CONECT   15   14   54                                                       
CONECT   16    7   14   17   55                                             
CONECT   17   16   56                                                       
CONECT   18   19    5   39                                                  
CONECT   19   20   18   57   58                                             
CONECT   20   19   26   21                                                  
CONECT   21   22   20   59                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22   60                                                       
CONECT   24   25   22   61                                                  
CONECT   25   26   24   62                                                  
CONECT   26   20   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   29   37   27   63                                             
CONECT   29   28   30                                                       
CONECT   30   33   29   31   64                                             
CONECT   31   32   30   65   66                                             
CONECT   32   31   67                                                       
CONECT   33   34   35   30   68                                             
CONECT   34   33   69                                                       
CONECT   35   36   37   33   70                                             
CONECT   36   35   71                                                       
CONECT   37   38   28   35   72                                             
CONECT   38   37   73                                                       
CONECT   39   18   40   74                                                  
CONECT   40   39    3   41                                                  
CONECT   41   40   75                                                       
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    4                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   28                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   39                                                            
CONECT   75   41                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
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    0.5763   -5.4136   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -6.6227   -3.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -4.5016   -2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8715    0.4336    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535    0.5492   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344    1.2292   -2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817    1.8721   -3.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    2.2375   -4.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.5328   -6.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -2.1374   -5.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -1.8044   -7.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.5111   -4.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -0.2789   -5.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -0.7918   -7.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    2.4553   -6.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    1.8401   -7.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    1.6488   -3.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4182    1.4674    2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -0.7605    5.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₁₅

Average Mass

586.5430 Da

Monoisotopic Mass

586.18977 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{4-hydroxy-2-[(5-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]-5-(hydroxymethyl)phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{4-hydroxy-2-[(5-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]-5-(hydroxymethyl)phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H])C([H])([H])C1=C([H])C(O[H])=C(C([H])=C1O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C26H34O15/c27-7-12-6-16(39-26-24(37)22(35)20(33)18(9-29)41-26)11(5-14(12)31)3-10-4-13(30)1-2-15(10)38-25-23(36)21(34)19(32)17(8-28)40-25/h1-2,4-6,17-37H,3,7-9H2/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1

InChI Key

RFRZSWVFCKMECH-PCIRLDFKSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Itoa orientalis	JEOL database	Chai, X. Y., et al, J. Nat. Prod. 71, 814 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Diphenylmethane
O-glycosyl compound
4-alkoxyphenol
Phenoxy compound
Benzyl alcohol
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Aromatic alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.4	ALOGPS
logP	-2.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	259.45 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	134.82 m³·mol⁻¹	ChemAxon
Polarizability	57.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101865243

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chai, X. Y., et al. (2008). Chai, X. Y., et al, J. Nat. Prod. 71, 814 (2008) . J. Nat. Prod..

Showing NP-Card for itoside K (NP0033752)

MOL for NP0033752 (itoside K)

3D MOL for NP0033752 (itoside K)

3D SDF for NP0033752 (itoside K)

3D-SDF for NP0033752 (itoside K)

PDB for NP0033752 (itoside K)

3D PDB for NP0033752 (itoside K)

SMILES for NP0033752 (itoside K)

INCHI for NP0033752 (itoside K)

Structure for NP0033752 (itoside K)

3D Structure for NP0033752 (itoside K)