NP-MRD: Showing NP-Card for (1r,3s,4r,12r,21r,22s)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate (NP0299676)

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Record Information

Version

2.0

Created at

2022-09-10 11:38:16 UTC

Updated at

2022-09-10 11:38:16 UTC

NP-MRD ID

NP0299676

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,4r,12r,21r,22s)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate

Description

(1R,3S,4R,12R,21R,22S)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]Nonatriaconta-7,13,15,17,25,27,29,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate 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. (1r,3s,4r,12r,21r,22s)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate is found in Geranium thunbergii. Based on a literature review very few articles have been published on (1R,3S,4R,12R,21R,22S)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]Nonatriaconta-7,13,15,17,25,27,29,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102213382D          

 67 74  0  0  1  0            999 V2000
    2.2121    2.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    3.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051    4.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316    3.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    4.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    5.2497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8047    5.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3424    6.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    7.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    8.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865    8.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    8.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0700    9.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1717    7.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    7.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    6.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2735    6.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    6.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6276    6.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899    5.3672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9129    5.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3752    4.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    4.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535    4.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2998    3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7621    2.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5850    2.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4015    1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8638    1.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5786    1.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    1.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036    2.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    3.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    2.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201    1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7492    0.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3951    1.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    2.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458    3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    4.5664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7293    4.6252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2607    3.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9095    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    2.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699    3.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1461    2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685    2.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776    1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315    0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868    1.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014    2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    2.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2106    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645    1.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883    1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198    1.2758    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
  9 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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  8 49  1  0  0  0  0
 49 50  1  0  0  0  0
 23 50  1  0  0  0  0
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 60 62  2  0  0  0  0
 54 62  1  0  0  0  0
 63 62  1  1  0  0  0
  4 63  1  0  0  0  0
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 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
  2 66  1  0  0  0  0
 66 67  2  0  0  0  0
M  END

     RDKit          3D

 93100  0  0  0  0  0  0  0  0999 V2000
    3.8404   -0.5460   -6.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775   -1.1961   -5.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -0.6150   -4.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256   -1.2734   -2.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326   -0.3491   -1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    0.5218   -1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -0.3944   -0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    0.3767   -0.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4203    1.5992   -1.1523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4072    2.6870   -0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1465    4.8637    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4790    8.1157    1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6086    0.7200   -2.0215 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1877    8.3990    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7522   -5.3899    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961   -5.0489    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4089    4.4423    4.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7874    2.2066    3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7551   -1.4187    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1208   -4.5591   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -7.0358    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -7.0074    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912   -5.1807   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465   -2.8937   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 14  2  0
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 21 19  1  0
 19 20  1  0
 19 17  2  0
 17 18  1  0
 13 11  1  0
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 10  9  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
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 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
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 66 67  2  0
 66  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
 17 15  1  0
  8  9  1  0
 50 23  1  0
 62 54  1  0
  4 63  1  0
 36 28  1  0
 44 37  1  0
  8 49  1  0
 16 72  1  0
 14 71  1  0
 21 75  1  0
 20 74  1  0
 18 73  1  0
  9 70  1  6
 23 76  1  6
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 29 79  1  0
 31 80  1  0
 33 81  1  0
 35 82  1  0
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 41 84  1  0
 43 85  1  0
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 49 87  1  1
 50 88  1  1
 55 89  1  0
 57 90  1  0
 59 91  1  0
 61 92  1  0
 63 93  1  1
  3 68  1  0
  8 69  1  1
M  END


  Mrv1652309102213382D          

 67 74  0  0  1  0            999 V2000
    2.2121    2.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    3.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051    4.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316    3.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    4.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    5.2497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8047    5.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3424    6.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    7.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    8.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6276    6.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9129    5.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1535    4.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2998    3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5850    2.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8638    1.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7492    0.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3951    1.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    2.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458    3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    4.5664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7293    4.6252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2607    3.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9095    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    2.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699    3.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1461    2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685    2.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776    1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315    0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868    1.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014    2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    2.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2106    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645    1.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883    1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198    1.2758    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
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 11 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
  9 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 49 48  1  6  0  0  0
  8 49  1  0  0  0  0
 49 50  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
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 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 54 62  1  0  0  0  0
 63 62  1  1  0  0  0
  4 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
  2 66  1  0  0  0  0
 66 67  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0299676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]3[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2[C@H]2C(=O)C(=O)C(=O)C=C2C(=O)O[C@@H]13

> <INCHI_IDENTIFIER>
InChI=1S/C41H26O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34-33(64-38(59)10-4-16(45)27(51)31(55)22(10)23-12(40(61)66-35)6-18(47)28(52)32(23)56)19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-11(39(60)65-34)5-17(46)26(50)30(21)54/h1-6,19,23,33-35,41-46,48-51,53-55H,7H2/t19-,23+,33-,34+,35-,41+/m1/s1

> <INCHI_KEY>
DJFTVQHEUVITLG-BYICOMAMSA-N

> <FORMULA>
C41H26O26

> <MOLECULAR_WEIGHT>
934.633

> <EXACT_MASS>
934.071230957

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
80.08169805909802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,12R,21R,22S)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0^{4,22}.0^{7,12}.0^{13,18}.0^{25,30}.0^{31,36}]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
3.6915783859999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.442779922093613

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.711938072649371

> <JCHEM_PKA_STRONGEST_BASIC>
-6.12066467104025

> <JCHEM_POLAR_SURFACE_AREA>
434.70000000000005

> <JCHEM_REFRACTIVITY>
210.00960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,12R,21R,22S)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0^{4,22}.0^{7,12}.0^{13,18}.0^{25,30}.0^{31,36}]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       4.129   5.164   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.664   5.040   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.539   6.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.074   6.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.970   7.612   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.886   7.425   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.771   9.139   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.162   9.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.835  11.185   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.973  12.460   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.646  13.845   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.783  15.121   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.182  13.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.855  15.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.391  15.450   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.064  16.835   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.254  14.174   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.790  14.284   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.581  12.789   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.444  11.513   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.045  12.679   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.372  11.294   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.235  10.019   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.771  10.128   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.634   8.853   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.961   7.468   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.353   7.564   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.823   6.192   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.360   6.302   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.223   5.026   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.759   5.136   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.549   3.641   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.412   2.366   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.013   3.532   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.340   2.147   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.150   4.807   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.820   4.769   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.609   6.385   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.002   6.481   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.257   5.302   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.077   4.163   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.611   3.274   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.732   1.818   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.147   3.384   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.804   2.037   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.358   5.452   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.613   4.273   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.352   7.139   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.025   8.524   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.561   8.634   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.553   7.081   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.939   6.919   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.126   5.040   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.144   5.937   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.679   5.814   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.339   4.423   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      14.874   4.299   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      12.465   3.155   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      13.125   1.764   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      10.930   3.279   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      10.055   2.011   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      10.269   4.670   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.734   4.793   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.860   3.526   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       8.520   2.134   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       6.325   3.649   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       5.450   2.382   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   66                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   63                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   49                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   13                                                       
CONECT   22    9   23                                                       
CONECT   23   22   24   50                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   28   37                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   37   45                                                  
CONECT   45   44                                                            
CONECT   46   38   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48    8   50                                                  
CONECT   50   49   23   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   62                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   54   63                                                  
CONECT   63   62    4   64                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64    2   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Value	Source
(1R,3S,4R,12R,21R,22S)-14,15,16,27,28,29,32,33,34-Nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0,.0,.0,.0,.0,]nonatriaconta-7,13,15,17,25,27,29,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₁H₂₆O₂₆

Average Mass

934.6330 Da

Monoisotopic Mass

934.07123 Da

IUPAC Name

(1R,3S,4R,12R,21R,22S)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0^{4,22}.0^{7,12}.0^{13,18}.0^{25,30}.0^{31,36}]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]3[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2[C@H]2C(=O)C(=O)C(=O)C=C2C(=O)O[C@@H]13

InChI Identifier

InChI=1S/C41H26O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34-33(64-38(59)10-4-16(45)27(51)31(55)22(10)23-12(40(61)66-35)6-18(47)28(52)32(23)56)19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-11(39(60)65-34)5-17(46)26(50)30(21)54/h1-6,19,23,33-35,41-46,48-51,53-55H,7H2/t19-,23+,33-,34+,35-,41+/m1/s1

InChI Key

DJFTVQHEUVITLG-BYICOMAMSA-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
Geranium thunbergii	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
Macrolide
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Cyclohexenone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Cyclic ketone
Ketone
Lactone
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen 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
logP	3.69	ChemAxon
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	434.7 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	210.01 m³·mol⁻¹	ChemAxon
Polarizability	80.08 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162954030

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0299676 ((1r,3s,4r,12r,21r,22s)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0299676 ((1r,3s,4r,12r,21r,22s)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0299676 ((1r,3s,4r,12r,21r,22s)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0299676 ((1r,3s,4r,12r,21r,22s)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate)

PDB for NP0299676 ((1r,3s,4r,12r,21r,22s)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0299676 ((1r,3s,4r,12r,21r,22s)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0299676 ((1r,3s,4r,12r,21r,22s)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0299676 ((1r,3s,4r,12r,21r,22s)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate)

Structure for NP0299676 ((1r,3s,4r,12r,21r,22s)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0299676 ((1r,3s,4r,12r,21r,22s)-14,15,16,27,28,29,32,33,34-nonahydroxy-6,9,10,11,19,24,37-heptaoxo-2,5,20,23,38-pentaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,13,15,17,25(30),26,28,31,33,35-decaen-3-yl 3,4,5-trihydroxybenzoate)