NP-MRD: Showing NP-Card for (7r,8s,26r,28s,29r)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]nonatriaconta-11(16),12,14,17,19,21,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate (NP0324108)

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Record Information

Version

2.0

Created at

2022-09-12 03:58:12 UTC

Updated at

2022-09-12 03:58:13 UTC

NP-MRD ID

NP0324108

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7r,8s,26r,28s,29r)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]nonatriaconta-11(16),12,14,17,19,21,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate

Description

Phyllanthusiin C belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. (7r,8s,26r,28s,29r)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]nonatriaconta-11(16),12,14,17,19,21,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate is found in Acalypha hispida, Geranium thunbergii, Pelargonium reniforme, Phyllanthus flexuosus and Phyllanthus myrtifolius. (7r,8s,26r,28s,29r)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]nonatriaconta-11(16),12,14,17,19,21,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate was first documented in 2009 (PMID: 19295228). Based on a literature review very few articles have been published on Phyllanthusiin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122205582D          

 66 74  0  0  1  0            999 V2000
    3.6783   -6.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -5.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -5.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -4.1799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8099   -3.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -2.6429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8905   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -0.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    0.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525    0.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709    0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    1.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959    1.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1733   -0.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5427   -3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2994   -2.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818   -3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923   -1.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9567   -4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628   -3.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714   -3.8821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7942   -4.2869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2945   -3.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1107   -1.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0576   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090   -2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418   -1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3441   -3.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5139   -2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -2.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -2.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3297   -2.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -3.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842   -2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -2.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611   -3.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971   -4.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3569   -1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2963   -6.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -7.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -7.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -8.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -7.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377   -8.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -6.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -6.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005   -6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 43 53  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 57 56  1  1  0  0  0
 32 57  1  0  0  0  0
  6 57  1  0  0  0  0
  2 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 58 66  1  0  0  0  0
M  END

     RDKit          3D

 96104  0  0  0  0  0  0  0  0999 V2000
   -2.0995    5.2191   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    4.5500   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    3.3959   -1.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    3.0137   -0.7944 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1499    3.0096   -1.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    2.3836   -1.3220 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6251    2.3312   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    1.9374   -0.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    0.9704   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    1.3703   -0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505   -0.5039   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -1.0854   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945   -2.4095   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1852   -3.2665   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9315   -0.2963    2.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3880    4.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -1.2316    4.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724   -1.2476    6.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764   -2.0801    4.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713   -2.9436    4.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -2.0601    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269   -2.9503    2.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4037    1.8505    2.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    0.7765    1.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2967    0.9867    2.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5140   -3.0882   -0.9467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8014   -3.2905   -0.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7040    6.7277   -1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277    7.9013   -0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9069    4.8909   -2.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0764   -0.4027   -2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0062   -2.9030   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1586    6.1057   -3.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3772    3.3897   -4.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49 51  1  0
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 37 35  1  0
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 34 33  1  0
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  4  3  1  0
  3  2  1  0
  2  1  2  0
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 60 61  1  0
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  4  5  1  0
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 53 90  1  0
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 42 83  1  0
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  4 67  1  1
 59 92  1  0
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  6 68  1  1
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 24 76  1  0
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 32 79  1  1
 57 91  1  6
M  END


  Mrv1652309122205582D          

 66 74  0  0  1  0            999 V2000
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    5.3535   -3.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842   -2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7611   -3.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9080   -3.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
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  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 22 23  2  0  0  0  0
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 29 30  2  0  0  0  0
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 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
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 37 44  1  0  0  0  0
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 45 46  1  0  0  0  0
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 46 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
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 54 56  1  0  0  0  0
 57 56  1  1  0  0  0
 32 57  1  0  0  0  0
  6 57  1  0  0  0  0
  2 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 58 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324108

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC2(O)C3C4=C(OC13O)C(O)=C(O)C=C4C(=O)O[C@H]1[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]1[C@@H]3OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H30O26/c41-12-1-8(2-13(42)22(12)47)33(53)65-37-31-30-28(64-38(57)39(58)6-18(46)40(59)32(39)21-11(36(56)63-31)5-16(45)25(50)29(21)66-40)17(61-37)7-60-34(54)9-3-14(43)23(48)26(51)19(9)20-10(35(55)62-30)4-15(44)24(49)27(20)52/h1-5,17-18,28,30-32,37,41-52,58-59H,6-7H2/t17-,18?,28-,30+,31-,32?,37+,39?,40?/m1/s1

> <INCHI_KEY>
LCJOXNIMFDLZJH-KCRIIDRDSA-N

> <FORMULA>
C40H30O26

> <MOLECULAR_WEIGHT>
926.654

> <EXACT_MASS>
926.102531086

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
81.76522964007157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,8S,26R,28S,29R)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]nonatriaconta-11(16),12,14,17,19,21,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
1.2992125866666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.879672687253136

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.398554516934242

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5504002515518165

> <JCHEM_POLAR_SURFACE_AREA>
433.1800000000001

> <JCHEM_REFRACTIVITY>
204.24580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7R,8S,26R,28S,29R)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]nonatriaconta-11(16),12,14,17,19,21,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0       6.866 -11.332   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.381 -10.926   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.977  -9.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.589  -7.802   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.245  -6.252   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.714  -4.933   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.262  -3.056   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.959  -1.533   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.279  -0.559   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.272   0.742   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.910  -0.811   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.925   0.729   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.266   1.486   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.661   3.028   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.592   0.704   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.552   2.075   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.577  -0.836   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.257  -1.624   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.236  -1.593   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.017  -3.199   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.842  -4.729   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.080  -5.646   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.492  -5.032   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.953  -5.679   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.667  -3.502   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.346  -3.534   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.430  -2.586   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.808  -0.767   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.919  -6.450   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.986  -7.757   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.384  -7.438   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.533  -7.247   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.082  -8.002   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.150  -6.495   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.224  -4.626   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.940  -3.626   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.380  -2.900   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.841  -2.805   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.190  -4.188   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.571  -3.574   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.083  -5.457   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.509  -6.233   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.868  -5.393   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.559  -3.950   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.331  -4.343   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.173  -4.411   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.815  -4.330   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.993  -6.291   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.797  -5.360   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.070  -5.283   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.887  -5.858   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.141  -7.845   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       7.295  -6.421   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.000  -2.861   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.918  -1.363   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.210  -4.203   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.050  -5.530   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.286 -12.010   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.678 -13.499   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.583 -14.583   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.975 -16.072   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       2.098 -14.177   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       1.004 -15.260   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       1.707 -12.687   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.221 -12.282   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       2.801 -11.604   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   57                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11   20                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27                                                            
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   57                                                  
CONECT   33   32    4   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   53                                                  
CONECT   44   43   37   45                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   48   54                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   45   52   53                                             
CONECT   52   51                                                            
CONECT   53   51   43                                                       
CONECT   54   46   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   32    6                                                  
CONECT   58    2   59   66                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   58                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₀O₂₆

Average Mass

926.6540 Da

Monoisotopic Mass

926.10253 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1CC2(O)C3C4=C(OC13O)C(O)=C(O)C=C4C(=O)O[C@H]1[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]1[C@@H]3OC2=O

InChI Identifier

InChI=1S/C40H30O26/c41-12-1-8(2-13(42)22(12)47)33(53)65-37-31-30-28(64-38(57)39(58)6-18(46)40(59)32(39)21-11(36(56)63-31)5-16(45)25(50)29(21)66-40)17(61-37)7-60-34(54)9-3-14(43)23(48)26(51)19(9)20-10(35(55)62-30)4-15(44)24(49)27(20)52/h1-5,17-18,28,30-32,37,41-52,58-59H,6-7H2/t17-,18?,28-,30+,31-,32?,37+,39?,40?/m1/s1

InChI Key

LCJOXNIMFDLZJH-KCRIIDRDSA-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

Species Name	Source	Reference
Acalypha hispida	LOTUS Database	35616633
Geranium thunbergii	LOTUS Database	35616633
Pelargonium reniforme	LOTUS Database	35616633
Phyllanthus flexuosus	LOTUS Database	35616633
Phyllanthus myrtifolius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Pentacarboxylic acid or derivatives
Galloyl ester
Macrolide
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Pyrogallol derivative
Benzenetriol
Coumaran
Benzoic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Hemiacetal
Lactone
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041085

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

514181

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang ST, Wang CY, Yang RC, Chu CJ, Wu HT, Pang JH: Phyllanthus urinaria increases apoptosis and reduces telomerase activity in human nasopharyngeal carcinoma cells. Forsch Komplementmed. 2009 Feb;16(1):34-40. doi: 10.1159/000194154. Epub 2009 Feb 6. [PubMed:19295228 ]
LOTUS database [Link]

MOL for NP0324108 ((7r,8s,26r,28s,29r)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]nonatriaconta-11(16),12,14,17,19,21,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0324108 ((7r,8s,26r,28s,29r)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]nonatriaconta-11(16),12,14,17,19,21,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0324108 ((7r,8s,26r,28s,29r)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]nonatriaconta-11(16),12,14,17,19,21,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0324108 ((7r,8s,26r,28s,29r)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]nonatriaconta-11(16),12,14,17,19,21,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate)

PDB for NP0324108 ((7r,8s,26r,28s,29r)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]nonatriaconta-11(16),12,14,17,19,21,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0324108 ((7r,8s,26r,28s,29r)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]nonatriaconta-11(16),12,14,17,19,21,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0324108 ((7r,8s,26r,28s,29r)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]nonatriaconta-11(16),12,14,17,19,21,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0324108 ((7r,8s,26r,28s,29r)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]nonatriaconta-11(16),12,14,17,19,21,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate)