NP-MRD: Showing NP-Card for Nyssoside. Pteleoellagic acid glucoside. (NP0030489)

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Record Information

Version

1.0

Created at

2021-06-19 21:49:46 UTC

Updated at

2021-06-29 23:58:29 UTC

NP-MRD ID

NP0030489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nyssoside. Pteleoellagic acid glucoside.

Provided By

JEOL Database JEOL Logo

Description

Nyssoside. Pteleoellagic acid glucoside. is found in Nyssa sylvatica. It was first documented in 1999 (Li, X. -C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123493D          

 53 58  0  0  0  0            999 V2000
    1.4584   -2.7970   -2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.6026   -0.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -1.4415   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -1.1216    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -1.9309    1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -1.7981    1.3990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5230   -0.8648    2.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1239    0.5018    2.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -0.9843    2.1018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6978   -0.2113    3.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -2.3233    2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -3.1639    1.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4976   -4.5658    1.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1024   -5.3926    0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -3.2151    1.4366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7531   -4.0462    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -0.0101    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    0.8365    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    2.0316    1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    2.2941    3.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238    2.8351    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    2.5387   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    3.3672   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254    3.0893   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    1.9843   -2.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    1.1372   -2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -0.0642   -2.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -0.3458   -3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.8559   -2.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.5813   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    0.5528   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961    1.4129   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0186    4.0118   -2.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    4.9038   -1.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2332    4.4974   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770   -3.6198   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -1.9140   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -3.1017   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.4102    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -1.1112    3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.0232    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -0.5669    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -0.3309    2.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -2.7699    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -5.0601    2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -4.4955    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -5.2702    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -3.6733    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -3.8051    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    0.1976    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    1.7836   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1199    4.9421   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    5.9069   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  6  1  0  0  0  0
 30 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 26  1  0  0  0  0
  9 10  1  0  0  0  0
 31 18  1  0  0  0  0
  7  8  1  0  0  0  0
 18 17  2  0  0  0  0
 17  4  1  0  0  0  0
  4  3  2  0  0  0  0
 26 25  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 24  2  0  0  0  0
 26 32  2  0  0  0  0
 22 23  2  0  0  0  0
 32 22  1  0  0  0  0
 27 28  2  0  0  0  0
  6  7  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 22 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 23  1  0  0  0  0
  4  5  1  0  0  0  0
 32 31  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
  6  5  1  0  0  0  0
  6 39  1  6  0  0  0
 16 49  1  0  0  0  0
 15 48  1  1  0  0  0
  9 42  1  6  0  0  0
 10 43  1  0  0  0  0
  7 40  1  1  0  0  0
  8 41  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 12 44  1  6  0  0  0
 25 51  1  0  0  0  0
 17 50  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 14 47  1  0  0  0  0
M  END

     RDKit          3D

 53 58  0  0  0  0  0  0  0  0999 V2000
    1.4584   -2.7970   -2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.6026   -0.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -1.4415   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -1.1216    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -1.9309    1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -1.7981    1.3990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5230   -0.8648    2.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1239    0.5018    2.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -0.9843    2.1018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6978   -0.2113    3.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -2.3233    2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -3.1639    1.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4976   -4.5658    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -5.3926    0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -3.2151    1.4366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7531   -4.0462    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -0.0101    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    0.8365    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    2.0316    1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    2.2941    3.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238    2.8351    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    2.5387   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    3.3672   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254    3.0893   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    1.9843   -2.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    1.1372   -2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -0.0642   -2.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -0.3458   -3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.8559   -2.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.5813   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    0.5528   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961    1.4129   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0186    4.0118   -2.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    4.9038   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    4.4974   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770   -3.6198   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -1.9140   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -3.1017   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.4102    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6824    1.0232    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -0.5669    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -0.3309    2.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -2.7699    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -5.0601    2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -4.4955    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -5.2702    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -3.6733    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -3.8051    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    0.1976    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    1.7836   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1199    4.9421   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    5.9069   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 27  1  0
 27 26  1  0
  9 10  1  0
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 17  4  1  0
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  4  5  1  0
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 13 14  1  0
 12 13  1  0
 15 16  1  0
  6  5  1  0
  6 39  1  6
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 17 50  1  0
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 14 47  1  0
M  END


  Mrv1652306192123493D          

 53 58  0  0  0  0            999 V2000
    1.4584   -2.7970   -2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.6026   -0.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -1.4415   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -1.1216    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -1.9309    1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -1.7981    1.3990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5230   -0.8648    2.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1239    0.5018    2.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -0.9843    2.1018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6978   -0.2113    3.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -2.3233    2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -3.1639    1.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1024   -5.3926    0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4159    2.0316    1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    2.2941    3.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238    2.8351    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    2.5387   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6434   -0.3458   -3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.8559   -2.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.5813   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    0.5528   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961    1.4129   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0186    4.0118   -2.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    4.9038   -1.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2332    4.4974   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770   -3.6198   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -1.9140   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -3.1017   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.4102    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -1.1112    3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.0232    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -0.5669    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -0.3309    2.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -2.7699    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -5.0601    2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -4.4955    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -5.2702    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -3.6733    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -3.8051    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    0.1976    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    1.7836   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1199    4.9421   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    5.9069   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  6  1  0  0  0  0
 30 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 26  1  0  0  0  0
  9 10  1  0  0  0  0
 31 18  1  0  0  0  0
  7  8  1  0  0  0  0
 18 17  2  0  0  0  0
 17  4  1  0  0  0  0
  4  3  2  0  0  0  0
 26 25  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 24  2  0  0  0  0
 26 32  2  0  0  0  0
 22 23  2  0  0  0  0
 32 22  1  0  0  0  0
 27 28  2  0  0  0  0
  6  7  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 22 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 23  1  0  0  0  0
  4  5  1  0  0  0  0
 32 31  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
  6  5  1  0  0  0  0
  6 39  1  6  0  0  0
 16 49  1  0  0  0  0
 15 48  1  1  0  0  0
  9 42  1  6  0  0  0
 10 43  1  0  0  0  0
  7 40  1  1  0  0  0
  8 41  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 12 44  1  6  0  0  0
 25 51  1  0  0  0  0
 17 50  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 14 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(OC2=C(OC([H])([H])[H])C3=C4C(=C2[H])C(=O)OC2=C5OC([H])([H])OC5=C([H])C(C(=O)O3)=C42)[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O13/c1-29-15-9(32-19-13(24)10(4-23)33-22(28)14(19)25)3-7-11-12-6(20(26)34-17(11)15)2-8-16(31-5-30-8)18(12)35-21(7)27/h2-3,10,13-14,19,22-25,28H,4-5H2,1H3/t10-,13-,14-,19+,22-/m1/s1

> <INCHI_KEY>
IZBNNDLNNKURBN-CVAMLLTBSA-N

> <FORMULA>
C22H18O13

> <MOLECULAR_WEIGHT>
490.373

> <EXACT_MASS>
490.07474064

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.976794798659284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-methoxy-13-{[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,5,10,17-tetraoxapentacyclo[9.6.2.0^{2,6}.0^{8,18}.0^{15,19}]nonadeca-1,6,8(18),11(19),12,14-hexaene-9,16-dione

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.8758875083333336

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.84042680830676

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.302730035666471

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981097562023394

> <JCHEM_POLAR_SURFACE_AREA>
179.66999999999996

> <JCHEM_REFRACTIVITY>
109.03939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-methoxy-13-{[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,5,10,17-tetraoxapentacyclo[9.6.2.0^{2,6}.0^{8,18}.0^{15,19}]nonadeca-1,6,8(18),11(19),12,14-hexaene-9,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 58  0  0  0  0  0  0  0  0999 V2000
    1.4584   -2.7970   -2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.6026   -0.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -1.4415   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -1.1216    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -1.9309    1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -1.7981    1.3990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5230   -0.8648    2.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1239    0.5018    2.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -0.9843    2.1018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6978   -0.2113    3.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -2.3233    2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -3.1639    1.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4976   -4.5658    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -5.3926    0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -3.2151    1.4366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7531   -4.0462    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -0.0101    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    0.8365    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    2.0316    1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    2.2941    3.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238    2.8351    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    2.5387   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    3.3672   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254    3.0893   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    1.9843   -2.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    1.1372   -2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -0.0642   -2.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -0.3458   -3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.8559   -2.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.5813   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    0.5528   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961    1.4129   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0186    4.0118   -2.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    4.9038   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    4.4974   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770   -3.6198   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -1.9140   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -3.1017   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.4102    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -1.1112    3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.0232    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -0.5669    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -0.3309    2.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -2.7699    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -5.0601    2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -4.4955    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -5.2702    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -3.6733    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -3.8051    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    0.1976    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    1.7836   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1199    4.9421   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    5.9069   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  6  1  0
 30 29  1  0
 29 27  1  0
 27 26  1  0
  9 10  1  0
 31 18  1  0
  7  8  1  0
 18 17  2  0
 17  4  1  0
  4  3  2  0
 26 25  1  0
  3 30  1  0
 30 31  2  0
 25 24  2  0
 26 32  2  0
 22 23  2  0
 32 22  1  0
 27 28  2  0
  6  7  1  0
 19 20  2  0
 23 24  1  0
  7  9  1  0
  9 11  1  0
 22 21  1  0
 21 19  1  0
 19 18  1  0
 24 33  1  0
 33 34  1  0
 34 35  1  0
 35 23  1  0
  4  5  1  0
 32 31  1  0
  3  2  1  0
 11 12  1  0
  2  1  1  0
 12 15  1  0
 13 14  1  0
 12 13  1  0
 15 16  1  0
  6  5  1  0
  6 39  1  6
 16 49  1  0
 15 48  1  1
  9 42  1  6
 10 43  1  0
  7 40  1  1
  8 41  1  0
 13 45  1  0
 13 46  1  0
 12 44  1  6
 25 51  1  0
 17 50  1  0
 34 52  1  0
 34 53  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 14 47  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.458  -2.797  -2.057  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.417  -2.603  -0.648  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.928  -1.442  -0.135  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.492  -1.122   1.163  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.621  -1.931   1.851  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.751  -1.798   1.399  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.523  -0.865   2.343  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.124   0.502   2.142  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.037  -0.984   2.102  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.698  -0.211   3.095  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.482  -2.323   2.216  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.876  -3.164   1.230  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.498  -4.566   1.318  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.102  -5.393   0.228  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.353  -3.215   1.437  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.753  -4.046   0.433  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.988  -0.010   1.848  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.905   0.837   1.223  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.416   2.032   1.944  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.058   2.294   3.084  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.324   2.835   1.254  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.766   2.539  -0.046  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.677   3.367  -0.663  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.125   3.089  -1.933  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.691   1.984  -2.637  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.763   1.137  -2.013  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.271  -0.064  -2.725  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.643  -0.346  -3.855  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.357  -0.856  -2.031  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.857  -0.581  -0.733  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.341   0.553  -0.071  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.296   1.413  -0.719  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.019   4.012  -2.379  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.084   4.904  -1.246  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.233   4.497  -0.155  0.00  0.00           O+0
HETATM   36  H   UNK     0       0.777  -3.620  -2.296  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.106  -1.914  -2.600  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.459  -3.102  -2.377  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.785  -1.410   0.371  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.280  -1.111   3.384  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.682   1.023   2.753  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.315  -0.567   1.126  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.645  -0.331   2.909  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.095  -2.770   0.227  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.220  -5.060   2.256  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.590  -4.495   1.310  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.135  -5.270   0.118  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.123  -3.673   2.407  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.199  -3.805   0.408  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.644   0.198   2.860  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.062   1.784  -3.639  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.120   4.942  -0.889  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.785   5.907  -1.571  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3    4   30    2                                                  
CONECT    4   17    3    5                                                  
CONECT    5    4    6                                                       
CONECT    6   15    7    5   39                                             
CONECT    7    8    6    9   40                                             
CONECT    8    7   41                                                       
CONECT    9   10    7   11   42                                             
CONECT   10    9   43                                                       
CONECT   11    9   12                                                       
CONECT   12   11   15   13   44                                             
CONECT   13   14   12   45   46                                             
CONECT   14   13   47                                                       
CONECT   15    6   12   16   48                                             
CONECT   16   15   49                                                       
CONECT   17   18    4   50                                                  
CONECT   18   31   17   19                                                  
CONECT   19   20   21   18                                                  
CONECT   20   19                                                            
CONECT   21   22   19                                                       
CONECT   22   23   32   21                                                  
CONECT   23   22   24   35                                                  
CONECT   24   25   23   33                                                  
CONECT   25   26   24   51                                                  
CONECT   26   27   25   32                                                  
CONECT   27   29   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30   27                                                       
CONECT   30   29    3   31                                                  
CONECT   31   18   30   32                                                  
CONECT   32   26   22   31                                                  
CONECT   33   24   34                                                       
CONECT   34   33   35   52   53                                             
CONECT   35   34   23                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   25                                                            
CONECT   52   34                                                            
CONECT   53   34                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

RDKit          3D

53 58  0  0  0  0  0  0  0  0999 V2000
    1.4584   -2.7970   -2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.6026   -0.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -1.4415   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -1.1216    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -1.9309    1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -1.7981    1.3990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5230   -0.8648    2.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1239    0.5018    2.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4825   -2.3233    2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -3.1639    1.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4976   -4.5658    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -5.3926    0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -3.2151    1.4366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7531   -4.0462    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -0.0101    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    0.8365    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    2.0316    1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    2.2941    3.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238    2.8351    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    2.5387   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    3.3672   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254    3.0893   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    1.9843   -2.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    1.1372   -2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -0.0642   -2.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -0.3458   -3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.8559   -2.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.5813   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    0.5528   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961    1.4129   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0186    4.0118   -2.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    4.9038   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    4.4974   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770   -3.6198   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -1.9140   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -3.1017   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.4102    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -1.1112    3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.0232    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -0.5669    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -0.3309    2.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -2.7699    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -5.0601    2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -4.4955    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -5.2702    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -3.6733    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -3.8051    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    0.1976    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    1.7836   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1199    4.9421   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    5.9069   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  6  1  0
 30 29  1  0
 29 27  1  0
 27 26  1  0
  9 10  1  0
 31 18  1  0
  7  8  1  0
 18 17  2  0
 17  4  1  0
  4  3  2  0
 26 25  1  0
  3 30  1  0
 30 31  2  0
 25 24  2  0
 26 32  2  0
 22 23  2  0
 32 22  1  0
 27 28  2  0
  6  7  1  0
 19 20  2  0
 23 24  1  0
  7  9  1  0
  9 11  1  0
 22 21  1  0
 21 19  1  0
 19 18  1  0
 24 33  1  0
 33 34  1  0
 34 35  1  0
 35 23  1  0
  4  5  1  0
 32 31  1  0
  3  2  1  0
 11 12  1  0
  2  1  1  0
 12 15  1  0
 13 14  1  0
 12 13  1  0
 15 16  1  0
  6  5  1  0
  6 39  1  6
 16 49  1  0
 15 48  1  1
  9 42  1  6
 10 43  1  0
  7 40  1  1
  8 41  1  0
 13 45  1  0
 13 46  1  0
 12 44  1  6
 25 51  1  0
 17 50  1  0
 34 52  1  0
 34 53  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 14 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₈O₁₃

Average Mass

490.3730 Da

Monoisotopic Mass

490.07474 Da

IUPAC Name

12-methoxy-13-{[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,5,10,17-tetraoxapentacyclo[9.6.2.0^{2,6}.0^{8,18}.0^{15,19}]nonadeca-1,6,8(18),11(19),12,14-hexaene-9,16-dione

Traditional Name

12-methoxy-13-{[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,5,10,17-tetraoxapentacyclo[9.6.2.0^{2,6}.0^{8,18}.0^{15,19}]nonadeca-1,6,8(18),11(19),12,14-hexaene-9,16-dione

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(OC2=C(OC([H])([H])[H])C3=C4C(=C2[H])C(=O)OC2=C5OC([H])([H])OC5=C([H])C(C(=O)O3)=C42)[C@]1([H])O[H]

InChI Identifier

InChI=1S/C22H18O13/c1-29-15-9(32-19-13(24)10(4-23)33-22(28)14(19)25)3-7-11-12-6(20(26)34-17(11)15)2-8-16(31-5-30-8)18(12)35-21(7)27/h2-3,10,13-14,19,22-25,28H,4-5H2,1H3/t10-,13-,14-,19+,22-/m1/s1

InChI Key

IZBNNDLNNKURBN-CVAMLLTBSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nyssa sylvatica	JEOL database	Li, X. -C., et al, Magn. Reson. Chem. 37, 856 (1999)

Chemical Taxonomy

Classification

Not classified

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	-0.07	ALOGPS
logP	-0.88	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	179.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.04 m³·mol⁻¹	ChemAxon
Polarizability	45.98 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Li, X. -C., et al. (1999). Li, X. -C., et al, Magn. Reson. Chem. 37, 856 (1999). Mag. Reson. Chem..

Showing NP-Card for Nyssoside. Pteleoellagic acid glucoside. (NP0030489)

MOL for NP0030489 (Nyssoside. Pteleoellagic acid glucoside.)

3D MOL for NP0030489 (Nyssoside. Pteleoellagic acid glucoside.)

3D SDF for NP0030489 (Nyssoside. Pteleoellagic acid glucoside.)

3D-SDF for NP0030489 (Nyssoside. Pteleoellagic acid glucoside.)

PDB for NP0030489 (Nyssoside. Pteleoellagic acid glucoside.)

3D PDB for NP0030489 (Nyssoside. Pteleoellagic acid glucoside.)

SMILES for NP0030489 (Nyssoside. Pteleoellagic acid glucoside.)

INCHI for NP0030489 (Nyssoside. Pteleoellagic acid glucoside.)

Structure for NP0030489 (Nyssoside. Pteleoellagic acid glucoside.)

3D Structure for NP0030489 (Nyssoside. Pteleoellagic acid glucoside.)