NP-MRD: Showing NP-Card for denneanoside C (NP0042465)

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Record Information

Version

2.0

Created at

2021-06-21 00:07:17 UTC

Updated at

2021-06-30 00:17:33 UTC

NP-MRD ID

NP0042465

Secondary Accession Numbers

None

Natural Product Identification

Common Name

denneanoside C

Provided By

JEOL Database JEOL Logo

Description

Denneanoside C 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. denneanoside C is found in Dendrobium denneanum. denneanoside C was first documented in 2013 (Li, F., et al.). Based on a literature review very few articles have been published on Denneanoside C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102073D          

 72 76  0  0  0  0            999 V2000
   -3.5396    1.3870   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    0.5783    0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -0.5850    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.4739    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -1.5537    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -1.4101    1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -1.5765    0.4599 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0924   -2.7919    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -3.0216   -0.2990 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7374   -4.3874   -0.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7129   -5.3855    0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -1.9033   -0.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1545   -2.0908   -1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -0.5528   -0.4799 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4615    0.4768   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.3500    0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5735    0.8176    0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    1.9943    0.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8208    2.2741    1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    3.4723    2.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2070    3.6239    3.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1239    4.8315    4.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    4.6960    1.5519 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4672    5.8951    2.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    4.4519    0.5635 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3706    5.5221   -0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    3.1332   -0.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    2.8835   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -2.7470    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -2.8711    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -4.0908   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -4.2964   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -3.3113   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4837   -1.5284   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2014   -1.2046    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941   -0.0160    0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539   -2.0537   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -1.8023    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    0.8311   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3415    0.4641    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8997    3.3767    3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396    3.6309    2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    2.7753    4.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    4.8066    4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    4.8799    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    5.8926    3.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    4.4605    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    6.3403    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    3.1973   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    3.7223   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -3.5947    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -4.9044   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -5.2610   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8585   -4.5907   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7041   -2.9971   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3043   -0.8324   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128    0.0957    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
  4  3  2  0  0  0  0
  3 40  1  0  0  0  0
 21 22  1  0  0  0  0
 30 29  1  0  0  0  0
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 27 25  1  0  0  0  0
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 23 20  1  0  0  0  0
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  7 16  1  0  0  0  0
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  5  6  1  0  0  0  0
 16 14  1  0  0  0  0
  3  2  1  0  0  0  0
 14 12  1  0  0  0  0
  2  1  1  0  0  0  0
 12  9  1  0  0  0  0
 37 38  1  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 18 17  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
 18 55  1  1  0  0  0
 23 60  1  6  0  0  0
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 22 59  1  0  0  0  0
  7 45  1  6  0  0  0
 12 50  1  1  0  0  0
 13 51  1  0  0  0  0
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 16 54  1  1  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  9 46  1  6  0  0  0
  4 44  1  0  0  0  0
 29 66  1  0  0  0  0
 32 68  1  0  0  0  0
 31 67  1  0  0  0  0
 36 71  1  0  0  0  0
 35 70  1  0  0  0  0
 34 69  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 38 72  1  0  0  0  0
 11 49  1  0  0  0  0
M  END

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
   -3.5396    1.3870   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    0.5783    0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -0.5850    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.4739    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -1.5537    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8208    2.2741    1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2070    3.6239    3.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    4.8315    4.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    4.6960    1.5519 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4672    5.8951    2.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 45  1  6
 12 50  1  1
 13 51  1  0
 14 52  1  6
 15 53  1  0
 16 54  1  1
 10 47  1  0
 10 48  1  0
  9 46  1  6
  4 44  1  0
 29 66  1  0
 32 68  1  0
 31 67  1  0
 36 71  1  0
 35 70  1  0
 34 69  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 38 72  1  0
 11 49  1  0
M  END


  Mrv1652306212102073D          

 72 76  0  0  0  0            999 V2000
   -3.5396    1.3870   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    0.5783    0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -0.5850    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.4739    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -1.5537    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -1.4101    1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -1.5765    0.4599 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0924   -2.7919    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -3.0216   -0.2990 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7374   -4.3874   -0.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7129   -5.3855    0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -1.9033   -0.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1545   -2.0908   -1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -0.5528   -0.4799 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4615    0.4768   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.3500    0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5735    0.8176    0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    1.9943    0.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8208    2.2741    1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    3.4723    2.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2070    3.6239    3.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1239    4.8315    4.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    4.6960    1.5519 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4672    5.8951    2.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    4.4519    0.5635 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3706    5.5221   -0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    3.1332   -0.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    2.8835   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -2.7470    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -2.8711    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -4.0908   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -4.2964   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -3.3113   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6569   -3.6275   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7113   -2.7375   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4837   -1.5284   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2014   -1.2046    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941   -0.0160    0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539   -2.0537   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -1.8023    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    0.8311   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    2.2370   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    1.7783   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.4641    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -1.6255   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -3.0771   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -4.3979    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742   -4.6676   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -5.0426    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -1.8927    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705   -1.2585   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -0.4826   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    1.3012   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -0.2292    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    1.8506    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    3.3767    3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396    3.6309    2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    2.7753    4.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    4.8066    4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    4.8799    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    5.8926    3.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    4.4605    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    6.3403    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    3.1973   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    3.7223   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -3.5947    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -4.9044   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -5.2610   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8585   -4.5907   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7041   -2.9971   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3043   -0.8324   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128    0.0957    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
  4  3  2  0  0  0  0
  3 40  1  0  0  0  0
 21 22  1  0  0  0  0
 30 29  1  0  0  0  0
 18 27  1  0  0  0  0
 29  5  2  0  0  0  0
  5  4  1  0  0  0  0
 27 25  1  0  0  0  0
 25 23  1  0  0  0  0
 30 40  2  0  0  0  0
 40 39  1  0  0  0  0
 23 20  1  0  0  0  0
 33 32  1  0  0  0  0
 20 19  1  0  0  0  0
 32 31  2  0  0  0  0
 31 30  1  0  0  0  0
 19 18  1  0  0  0  0
 33 39  2  0  0  0  0
 23 24  1  0  0  0  0
 39 37  1  0  0  0  0
 25 26  1  0  0  0  0
 37 36  2  0  0  0  0
 27 28  1  0  0  0  0
 36 35  1  0  0  0  0
  7 16  1  0  0  0  0
 35 34  2  0  0  0  0
 34 33  1  0  0  0  0
  5  6  1  0  0  0  0
 16 14  1  0  0  0  0
  3  2  1  0  0  0  0
 14 12  1  0  0  0  0
  2  1  1  0  0  0  0
 12  9  1  0  0  0  0
 37 38  1  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 18 17  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
 18 55  1  1  0  0  0
 23 60  1  6  0  0  0
 24 61  1  0  0  0  0
 25 62  1  1  0  0  0
 26 63  1  0  0  0  0
 27 64  1  6  0  0  0
 28 65  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 20 56  1  1  0  0  0
 22 59  1  0  0  0  0
  7 45  1  6  0  0  0
 12 50  1  1  0  0  0
 13 51  1  0  0  0  0
 14 52  1  6  0  0  0
 15 53  1  0  0  0  0
 16 54  1  1  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  9 46  1  6  0  0  0
  4 44  1  0  0  0  0
 29 66  1  0  0  0  0
 32 68  1  0  0  0  0
 31 67  1  0  0  0  0
 36 71  1  0  0  0  0
 35 70  1  0  0  0  0
 34 69  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 38 72  1  0  0  0  0
 11 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042465

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C2=C1C1=C(C([H])=C2[H])C([H])=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[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])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O13/c1-36-15-8-13(7-12-6-5-11-3-2-4-14(30)18(11)19(12)15)37-27-25(23(34)21(32)17(10-29)39-27)40-26-24(35)22(33)20(31)16(9-28)38-26/h2-8,16-17,20-35H,9-10H2,1H3/t16-,17-,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1

> <INCHI_KEY>
DRGZGYCDOVYZEB-AZURIGLZSA-N

> <FORMULA>
C27H32O13

> <MOLECULAR_WEIGHT>
564.54

> <EXACT_MASS>
564.18429109

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.943778578647574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.8515063186666668

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.09033950231309

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.345320210390003

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576692617

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999998

> <JCHEM_REFRACTIVITY>
133.94110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
   -3.5396    1.3870   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    0.5783    0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -0.5850    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.4739    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -1.5537    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -1.4101    1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -1.5765    0.4599 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0924   -2.7919    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -3.0216   -0.2990 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7374   -4.3874   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -5.3855    0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -1.9033   -0.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1545   -2.0908   -1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -0.5528   -0.4799 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4615    0.4768   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.3500    0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5735    0.8176    0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    1.9943    0.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8208    2.2741    1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    3.4723    2.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2070    3.6239    3.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    4.8315    4.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    4.6960    1.5519 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4672    5.8951    2.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    4.4519    0.5635 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3706    5.5221   -0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    3.1332   -0.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    2.8835   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -2.7470    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -2.8711    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -4.0908   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -4.2964   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -3.3113   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6569   -3.6275   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7113   -2.7375   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4837   -1.5284   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2014   -1.2046    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941   -0.0160    0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539   -2.0537   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -1.8023    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    0.8311   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    2.2370   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    1.7783   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.4641    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -1.6255   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -3.0771   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -4.3979    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742   -4.6676   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -5.0426    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -1.8927    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705   -1.2585   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -0.4826   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    1.3012   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -0.2292    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    1.8506    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    3.3767    3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396    3.6309    2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    2.7753    4.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    4.8066    4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    4.8799    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    5.8926    3.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    4.4605    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    6.3403    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    3.1973   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    3.7223   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -3.5947    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -4.9044   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -5.2610   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8585   -4.5907   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7041   -2.9971   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3043   -0.8324   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128    0.0957    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
  4  3  2  0
  3 40  1  0
 21 22  1  0
 30 29  1  0
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  5  4  1  0
 27 25  1  0
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 33 39  2  0
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  5  6  1  0
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 14 12  1  0
  2  1  1  0
 12  9  1  0
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 38 72  1  0
 11 49  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.540   1.387  -0.259  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.783   0.578   0.901  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.052  -0.585   0.818  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.719  -0.474   1.237  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.874  -1.554   1.105  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.415  -1.410   1.525  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.370  -1.577   0.460  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.092  -2.792   0.691  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.110  -3.022  -0.299  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.737  -4.387  -0.003  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.713  -5.386   0.017  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.153  -1.903  -0.255  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.154  -2.091  -1.256  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.468  -0.553  -0.480  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.462   0.477  -0.335  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.308  -0.350   0.501  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.573   0.818   0.095  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.907   1.994   0.834  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.821   2.274   1.716  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.004   3.472   2.474  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.207   3.624   3.406  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.124   4.832   4.158  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.159   4.696   1.552  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.467   5.895   2.272  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.301   4.452   0.564  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.371   5.522  -0.392  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.114   3.133  -0.179  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.276   2.884  -0.997  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.360  -2.747   0.595  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.705  -2.871   0.202  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.092  -4.091  -0.344  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.391  -4.296  -0.779  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.364  -3.311  -0.633  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.657  -3.628  -1.090  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.711  -2.737  -0.955  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.484  -1.528  -0.330  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.201  -1.205   0.132  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.194  -0.016   0.816  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.054  -2.054  -0.035  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.640  -1.802   0.339  0.00  0.00           C+0
HETATM   41  H   UNK     0      -3.736   0.831  -1.183  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.227   2.237  -0.221  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.517   1.778  -0.257  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.341   0.464   1.633  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.874  -1.626  -0.521  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.628  -3.077  -1.284  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.219  -4.398   0.980  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.474  -4.668  -0.762  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.034  -5.043   0.629  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.662  -1.893   0.717  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.670  -1.258  -1.262  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.114  -0.483  -1.517  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.070   1.301  -0.708  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.686  -0.229   1.525  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.825   1.851   1.417  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.900   3.377   3.103  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.140   3.631   2.830  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.256   2.775   4.097  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.857   4.807   4.802  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.232   4.880   0.995  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.895   5.893   3.073  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.267   4.460   1.084  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.310   6.340   0.144  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.259   3.197  -0.864  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.408   3.722  -1.489  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.682  -3.595   0.513  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.377  -4.904  -0.459  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.636  -5.261  -1.221  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.859  -4.591  -1.556  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.704  -2.997  -1.309  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.304  -0.832  -0.175  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.313   0.096   1.215  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3    4   40    2                                                  
CONECT    4    3    5   44                                                  
CONECT    5   29    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    8   16    6   45                                             
CONECT    8    7    9                                                       
CONECT    9   12    8   10   46                                             
CONECT   10   11    9   47   48                                             
CONECT   11   10   49                                                       
CONECT   12   13   14    9   50                                             
CONECT   13   12   51                                                       
CONECT   14   15   16   12   52                                             
CONECT   15   14   53                                                       
CONECT   16   17    7   14   54                                             
CONECT   17   16   18                                                       
CONECT   18   27   19   17   55                                             
CONECT   19   20   18                                                       
CONECT   20   23   19   21   56                                             
CONECT   21   22   20   57   58                                             
CONECT   22   21   59                                                       
CONECT   23   25   20   24   60                                             
CONECT   24   23   61                                                       
CONECT   25   27   23   26   62                                             
CONECT   26   25   63                                                       
CONECT   27   18   25   28   64                                             
CONECT   28   27   65                                                       
CONECT   29   30    5   66                                                  
CONECT   30   29   40   31                                                  
CONECT   31   32   30   67                                                  
CONECT   32   33   31   68                                                  
CONECT   33   32   39   34                                                  
CONECT   34   35   33   69                                                  
CONECT   35   36   34   70                                                  
CONECT   36   37   35   71                                                  
CONECT   37   39   36   38                                                  
CONECT   38   37   72                                                       
CONECT   39   40   33   37                                                  
CONECT   40    3   30   39                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    4                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   38                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

RDKit          3D

72 76  0  0  0  0  0  0  0  0999 V2000
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   -3.7831    0.5783    0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -0.5850    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.4739    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -1.5537    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -1.4101    1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -1.5765    0.4599 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0924   -2.7919    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -3.0216   -0.2990 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7374   -4.3874   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -5.3855    0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -1.9033   -0.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1545   -2.0908   -1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -0.5528   -0.4799 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4615    0.4768   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.3500    0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5735    0.8176    0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8208    2.2741    1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    3.4723    2.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2070    3.6239    3.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    4.8315    4.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    4.6960    1.5519 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4672    5.8951    2.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    4.4519    0.5635 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3706    5.5221   -0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2762    2.8835   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -2.7470    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -2.8711    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -4.0908   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -4.2964   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -3.3113   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6569   -3.6275   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7113   -2.7375   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4837   -1.5284   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2014   -1.2046    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941   -0.0160    0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539   -2.0537   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -1.8023    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    0.8311   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    2.2370   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    1.7783   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.4641    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -1.6255   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -3.0771   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -4.3979    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742   -4.6676   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -5.0426    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -1.8927    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705   -1.2585   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -0.4826   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    1.3012   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8997    3.3767    3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396    3.6309    2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    2.7753    4.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    4.8066    4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    4.8799    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    5.8926    3.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    4.4605    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    6.3403    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    3.1973   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    3.7223   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -3.5947    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -4.9044   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -5.2610   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8585   -4.5907   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7041   -2.9971   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3043   -0.8324   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128    0.0957    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
  4  3  2  0
  3 40  1  0
 21 22  1  0
 30 29  1  0
 18 27  1  0
 29  5  2  0
  5  4  1  0
 27 25  1  0
 25 23  1  0
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 23 24  1  0
 39 37  1  0
 25 26  1  0
 37 36  2  0
 27 28  1  0
 36 35  1  0
  7 16  1  0
 35 34  2  0
 34 33  1  0
  5  6  1  0
 16 14  1  0
  3  2  1  0
 14 12  1  0
  2  1  1  0
 12  9  1  0
 37 38  1  0
  9  8  1  0
 10 11  1  0
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  9 10  1  0
  7  6  1  0
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  7 45  1  6
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 31 67  1  0
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  1 42  1  0
  1 43  1  0
 38 72  1  0
 11 49  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₁₃

Average Mass

564.5400 Da

Monoisotopic Mass

564.18429 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(5-hydroxy-4-methoxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(5-hydroxy-4-methoxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C([H])C2=C1C1=C(C([H])=C2[H])C([H])=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[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])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C27H32O13/c1-36-15-8-13(7-12-6-5-11-3-2-4-14(30)18(11)19(12)15)37-27-25(23(34)21(32)17(10-29)39-27)40-26-24(35)22(33)20(31)16(9-28)38-26/h2-8,16-17,20-35H,9-10H2,1H3/t16-,17-,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1

InChI Key

DRGZGYCDOVYZEB-AZURIGLZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dendrobium denneanum	JEOL database	Li, F., et al, Phytochem. Lett. 6, 640 (2013)

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

Phenanthrol
Phenolic glycoside
Phenanthrene
Disaccharide
1-naphthol
O-glycosyl compound
Naphthalene
Anisole
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxane
Secondary alcohol
Oxacycle
Polyol
Organoheterocyclic compound
Ether
Acetal
Hydrocarbon derivative
Alcohol
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	-0.27	ALOGPS
logP	-0.85	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.94 m³·mol⁻¹	ChemAxon
Polarizability	56.94 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

102103820

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, F., et al. (2013). Li, F., et al, Phytochem. Lett. 6, 640 (2013). Phytochem..

Showing NP-Card for denneanoside C (NP0042465)

MOL for NP0042465 (denneanoside C)

3D MOL for NP0042465 (denneanoside C)

3D SDF for NP0042465 (denneanoside C)

3D-SDF for NP0042465 (denneanoside C)

PDB for NP0042465 (denneanoside C)

3D PDB for NP0042465 (denneanoside C)

SMILES for NP0042465 (denneanoside C)

INCHI for NP0042465 (denneanoside C)

Structure for NP0042465 (denneanoside C)

3D Structure for NP0042465 (denneanoside C)