NP-MRD: Showing NP-Card for heterophylline (NP0031448)

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Record Information

Version

2.0

Created at

2021-06-19 22:31:52 UTC

Updated at

2021-06-30 00:00:02 UTC

NP-MRD ID

NP0031448

Secondary Accession Numbers

None

Natural Product Identification

Common Name

heterophylline

Provided By

JEOL Database JEOL Logo

Description

(1R)-4beta,8abeta,9,9-Tetramethyl-4aalpha,6alpha-(epoxymethano)decahydronaphthalene-1beta,2beta,5alpha,8alpha-tetrol 1-acetate 2,5-dinicotinate 8-benzoate belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). heterophylline is found in Maytenus heterophylla. heterophylline was first documented in 2001 (Orabi, K. Y., et al.). Based on a literature review very few articles have been published on (1R)-4beta,8abeta,9,9-Tetramethyl-4aalpha,6alpha-(epoxymethano)decahydronaphthalene-1beta,2beta,5alpha,8alpha-tetrol 1-acetate 2,5-dinicotinate 8-benzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100313D          

 85 90  0  0  0  0            999 V2000
    0.4243   -3.9720    2.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -2.6610    2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -2.3539    3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -1.8855    1.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.5855    1.3355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2437    0.4221    2.4519 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6729    0.5436    2.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -0.2953    3.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -1.1286    4.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -0.0994    3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.9698    2.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    1.0610    3.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4401    0.0789    3.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294   -0.9646    4.3817 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -1.0289    4.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    1.8102    2.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0174    2.3505    0.7286 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3467    3.0460    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    1.2894   -0.3724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7737    1.1034   -0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    1.1738   -1.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9223    2.5731   -1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388    0.1819   -1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    0.9267   -2.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5489   -0.5422   -2.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2360   -1.1710   -1.1826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4040   -1.8631   -0.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -3.1359   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -3.7258   -1.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992   -3.7377   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -5.0072   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -5.6183   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555   -4.9668    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -3.7053    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -3.0892    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -0.1415   -0.1055 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8481   -0.1849   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    1.7356   -1.8220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1565    3.1486   -2.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    3.6421   -3.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    2.9916   -4.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    5.1018   -3.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    5.8576   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    7.2319   -2.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    7.8037   -3.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    7.1033   -4.6047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7675   -4.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -4.5274    3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -4.5569    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -3.8034    2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -0.6656    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    0.0949    3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    1.7369    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053    1.8811    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213    0.1072    3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -1.8812    4.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    1.7561    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    2.5295    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    3.1616    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    3.3688   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    2.4329    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    3.9464    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102    2.6128   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    3.3648   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    2.8253   -2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    0.3159   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -0.8599   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    0.3187   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.2687   -3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -0.5635   -3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -1.1612   -3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -1.9324   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -5.5260   -1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373   -6.6032   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295   -5.4440    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186   -3.2006    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -2.1093    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.0797   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    0.5856    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -1.1463    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    1.4872   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    5.3952   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    7.8433   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    8.8706   -3.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    5.2383   -5.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  2  0  0  0  0
 27 28  1  0  0  0  0
 36 19  1  0  0  0  0
 26 27  1  0  0  0  0
 30 28  1  0  0  0  0
 28 29  2  0  0  0  0
 38 39  1  0  0  0  0
 30 31  2  0  0  0  0
 25 24  1  0  0  0  0
 31 32  1  0  0  0  0
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 32 33  2  0  0  0  0
 25 26  1  0  0  0  0
 33 34  1  0  0  0  0
  5  4  1  0  0  0  0
 35 30  1  0  0  0  0
 24 38  1  0  0  0  0
 10  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
 38 19  1  0  0  0  0
 17 18  1  0  0  0  0
 10 15  2  0  0  0  0
 36 26  1  0  0  0  0
 15 14  1  0  0  0  0
 24 21  1  0  0  0  0
 14 13  2  0  0  0  0
 36  5  1  0  0  0  0
 13 12  1  0  0  0  0
 19 20  1  6  0  0  0
 12 11  2  0  0  0  0
 11 10  1  0  0  0  0
 21 20  1  0  0  0  0
 42 43  2  0  0  0  0
 19 17  1  0  0  0  0
 43 44  1  0  0  0  0
 21 22  1  6  0  0  0
 44 45  2  0  0  0  0
  7  8  1  0  0  0  0
 45 46  1  0  0  0  0
 17 16  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 39 40  1  0  0  0  0
 21 23  1  0  0  0  0
 16  6  1  0  0  0  0
  4  2  1  0  0  0  0
 40 42  1  0  0  0  0
  2  1  1  0  0  0  0
  6  5  1  0  0  0  0
  2  3  2  0  0  0  0
 35 34  2  0  0  0  0
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 24 69  1  6  0  0  0
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 17 59  1  6  0  0  0
 16 57  1  0  0  0  0
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  6 52  1  1  0  0  0
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  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
M  END

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
    0.4243   -3.9720    2.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -2.6610    2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -2.3539    3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -1.8855    1.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.5855    1.3355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2437    0.4221    2.4519 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6729    0.5436    2.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -0.2953    3.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -1.1286    4.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -0.0994    3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.9698    2.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    1.0610    3.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4401    0.0789    3.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294   -0.9646    4.3817 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -1.0289    4.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    1.8102    2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    2.3505    0.7286 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3467    3.0460    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    1.2894   -0.3724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7737    1.1034   -0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    1.1738   -1.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9223    2.5731   -1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388    0.1819   -1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    0.9267   -2.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5489   -0.5422   -2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -1.1710   -1.1826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4040   -1.8631   -0.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -3.1359   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -3.7258   -1.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992   -3.7377   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -5.0072   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -5.6183   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555   -4.9668    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -3.7053    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -3.0892    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -0.1415   -0.1055 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8481   -0.1849   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    1.7356   -1.8220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1565    3.1486   -2.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    3.6421   -3.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    2.9916   -4.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    5.1018   -3.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    5.8576   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    7.2319   -2.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    7.8037   -3.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    7.1033   -4.6047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7675   -4.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -4.5274    3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2179   -0.6656    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    0.0949    3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    1.7369    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053    1.8811    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213    0.1072    3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -1.8812    4.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    1.7561    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    2.5295    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    3.1616    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    3.3688   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    2.4329    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    3.9464    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102    2.6128   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    3.3648   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    2.8253   -2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    0.3159   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -0.8599   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    0.3187   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.2687   -3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -0.5635   -3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -1.1612   -3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -1.9324   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -5.5260   -1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373   -6.6032   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295   -5.4440    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186   -3.2006    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -2.1093    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.0797   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    0.5856    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -1.1463    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    1.4872   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    5.3952   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    7.8433   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    8.8706   -3.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    5.2383   -5.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  2  0
 27 28  1  0
 36 19  1  0
 26 27  1  0
 30 28  1  0
 28 29  2  0
 38 39  1  0
 30 31  2  0
 25 24  1  0
 31 32  1  0
 36 37  1  1
 32 33  2  0
 25 26  1  0
 33 34  1  0
  5  4  1  0
 35 30  1  0
 24 38  1  0
 10  8  1  0
  6  7  1  0
  8  9  2  0
 38 19  1  0
 17 18  1  0
 10 15  2  0
 36 26  1  0
 15 14  1  0
 24 21  1  0
 14 13  2  0
 36  5  1  0
 13 12  1  0
 19 20  1  6
 12 11  2  0
 11 10  1  0
 21 20  1  0
 42 43  2  0
 19 17  1  0
 43 44  1  0
 21 22  1  6
 44 45  2  0
  7  8  1  0
 45 46  1  0
 17 16  1  0
 46 47  2  0
 47 42  1  0
 39 40  1  0
 21 23  1  0
 16  6  1  0
  4  2  1  0
 40 42  1  0
  2  1  1  0
  6  5  1  0
  2  3  2  0
 35 34  2  0
 25 70  1  0
 25 71  1  0
 24 69  1  6
 38 81  1  6
 26 72  1  6
 17 59  1  6
 16 57  1  0
 16 58  1  0
  6 52  1  1
  5 51  1  6
 37 78  1  0
 37 79  1  0
 37 80  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 15 56  1  0
 13 55  1  0
 12 54  1  0
 11 53  1  0
 43 82  1  0
 44 83  1  0
 45 84  1  0
 47 85  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
M  END


  Mrv1652306202100313D          

 85 90  0  0  0  0            999 V2000
    0.4243   -3.9720    2.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -2.6610    2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -2.3539    3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -1.8855    1.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.5855    1.3355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2437    0.4221    2.4519 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6729    0.5436    2.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -0.2953    3.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -1.1286    4.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -0.0994    3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.9698    2.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    1.0610    3.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4401    0.0789    3.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294   -0.9646    4.3817 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -1.0289    4.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    1.8102    2.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0174    2.3505    0.7286 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3467    3.0460    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    1.2894   -0.3724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7737    1.1034   -0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    1.1738   -1.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9223    2.5731   -1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388    0.1819   -1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    0.9267   -2.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5489   -0.5422   -2.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2360   -1.1710   -1.1826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4040   -1.8631   -0.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -3.1359   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -3.7258   -1.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992   -3.7377   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -5.0072   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -5.6183   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555   -4.9668    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586   -3.7053    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -3.0892    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -0.1415   -0.1055 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8481   -0.1849   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    1.7356   -1.8220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1565    3.1486   -2.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    3.6421   -3.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    2.9916   -4.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    5.1018   -3.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    5.8576   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    7.2319   -2.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    7.8037   -3.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    7.1033   -4.6047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7675   -4.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -4.5274    3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -4.5569    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -3.8034    2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -0.6656    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    0.0949    3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    1.7369    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053    1.8811    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213    0.1072    3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -1.8812    4.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    1.7561    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    2.5295    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    3.1616    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    3.3688   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    2.4329    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    3.9464    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102    2.6128   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    3.3648   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    2.8253   -2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    0.3159   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -0.8599   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    0.3187   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.2687   -3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -0.5635   -3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -1.1612   -3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -1.9324   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -5.5260   -1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373   -6.6032   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295   -5.4440    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186   -3.2006    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -2.1093    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.0797   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    0.5856    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -1.1463    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    1.4872   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    5.3952   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    7.8433   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    8.8706   -3.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    5.2383   -5.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  2  0  0  0  0
 27 28  1  0  0  0  0
 36 19  1  0  0  0  0
 26 27  1  0  0  0  0
 30 28  1  0  0  0  0
 28 29  2  0  0  0  0
 38 39  1  0  0  0  0
 30 31  2  0  0  0  0
 25 24  1  0  0  0  0
 31 32  1  0  0  0  0
 36 37  1  1  0  0  0
 32 33  2  0  0  0  0
 25 26  1  0  0  0  0
 33 34  1  0  0  0  0
  5  4  1  0  0  0  0
 35 30  1  0  0  0  0
 24 38  1  0  0  0  0
 10  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
 38 19  1  0  0  0  0
 17 18  1  0  0  0  0
 10 15  2  0  0  0  0
 36 26  1  0  0  0  0
 15 14  1  0  0  0  0
 24 21  1  0  0  0  0
 14 13  2  0  0  0  0
 36  5  1  0  0  0  0
 13 12  1  0  0  0  0
 19 20  1  6  0  0  0
 12 11  2  0  0  0  0
 11 10  1  0  0  0  0
 21 20  1  0  0  0  0
 42 43  2  0  0  0  0
 19 17  1  0  0  0  0
 43 44  1  0  0  0  0
 21 22  1  6  0  0  0
 44 45  2  0  0  0  0
  7  8  1  0  0  0  0
 45 46  1  0  0  0  0
 17 16  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 39 40  1  0  0  0  0
 21 23  1  0  0  0  0
 16  6  1  0  0  0  0
  4  2  1  0  0  0  0
 40 42  1  0  0  0  0
  2  1  1  0  0  0  0
  6  5  1  0  0  0  0
  2  3  2  0  0  0  0
 35 34  2  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 24 69  1  6  0  0  0
 38 81  1  6  0  0  0
 26 72  1  6  0  0  0
 17 59  1  6  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
  6 52  1  1  0  0  0
  5 51  1  6  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  0  0  0  0
 15 56  1  0  0  0  0
 13 55  1  0  0  0  0
 12 54  1  0  0  0  0
 11 53  1  0  0  0  0
 43 82  1  0  0  0  0
 44 83  1  0  0  0  0
 45 84  1  0  0  0  0
 47 85  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031448

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=NC([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]23OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@]2(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])[C@@]3([H])OC(=O)C1=C([H])C([H])=C([H])N=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N2O9/c1-21-17-27(44-32(41)24-13-9-15-37-19-24)30(43-22(2)39)35(5)28(45-31(40)23-11-7-6-8-12-23)18-26-29(36(21,35)47-34(26,3)4)46-33(42)25-14-10-16-38-20-25/h6-16,19-21,26-30H,17-18H2,1-5H3/t21-,26-,27+,28+,29-,30+,35-,36-/m1/s1

> <INCHI_KEY>
FVMMOSQBOWPRQW-DMAIFBPDSA-N

> <FORMULA>
C36H38N2O9

> <MOLECULAR_WEIGHT>
642.705

> <EXACT_MASS>
642.257730812

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.0975213982015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-7-(benzoyloxy)-2,6,10,10-tetramethyl-12-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.881538747666666

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.5410383220687005

> <JCHEM_POLAR_SURFACE_AREA>
140.21000000000004

> <JCHEM_REFRACTIVITY>
166.4839

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-7-(benzoyloxy)-2,6,10,10-tetramethyl-12-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
    0.4243   -3.9720    2.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -2.6610    2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -2.3539    3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2179   -0.6656    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    0.0949    3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3053    1.8811    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213    0.1072    3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -1.8812    4.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    1.7561    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    2.5295    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6260    3.3688   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    2.4329    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    3.9464    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102    2.6128   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    3.3648   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    2.8253   -2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    0.3159   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5415   -1.9324   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -5.5260   -1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373   -6.6032   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295   -5.4440    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186   -3.2006    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -2.1093    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.0797   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    0.5856    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -1.1463    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    1.4872   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    5.3952   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    7.8433   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    8.8706   -3.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    5.2383   -5.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.424  -3.972   2.690  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.271  -2.661   2.489  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.335  -2.354   3.007  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.440  -1.886   1.621  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.123  -0.586   1.335  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.244   0.422   2.452  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.673   0.544   2.632  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.247  -0.295   3.532  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.675  -1.129   4.215  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.712  -0.099   3.578  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.376   0.970   2.974  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.764   1.061   3.075  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.440   0.079   3.781  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.829  -0.965   4.382  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.479  -1.029   4.270  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.330   1.810   2.142  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.017   2.350   0.729  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.347   3.046   0.688  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.303   1.289  -0.372  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.774   1.103  -0.338  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.291   1.174  -1.683  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.922   2.573  -1.855  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.439   0.182  -1.899  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.047   0.927  -2.557  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.549  -0.542  -2.571  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.236  -1.171  -1.183  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.404  -1.863  -0.693  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.589  -3.136  -1.129  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.880  -3.726  -1.929  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.799  -3.738  -0.508  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.203  -5.007  -0.945  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.329  -5.618  -0.390  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.056  -4.967   0.606  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.659  -3.705   1.048  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.535  -3.089   0.493  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.302  -0.142  -0.106  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.848  -0.185  -0.262  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.015   1.736  -1.822  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.157   3.149  -2.023  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.340   3.642  -3.184  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.892   2.992  -4.056  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.124   5.102  -3.262  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.450   5.858  -2.235  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.611   7.232  -2.404  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.190   7.804  -3.595  0.00  0.00           C+0
HETATM   46  N   UNK     0       0.370   7.103  -4.605  0.00  0.00           N+0
HETATM   47  C   UNK     0       0.515   5.768  -4.416  0.00  0.00           C+0
HETATM   48  H   UNK     0      -0.075  -4.527   3.489  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.379  -4.557   1.768  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.463  -3.803   2.987  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.218  -0.666   1.349  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.200   0.095   3.401  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.833   1.737   2.434  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.305   1.881   2.616  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.521   0.107   3.887  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.023  -1.881   4.769  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.422   1.756   2.252  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.020   2.530   2.893  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.745   3.162   0.574  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.626   3.369  -0.317  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.156   2.433   1.076  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.318   3.946   1.314  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.910   2.613  -1.378  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.358   3.365  -1.357  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.054   2.825  -2.912  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.215   0.316  -1.137  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.142  -0.860  -1.828  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.893   0.319  -2.887  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.216   1.269  -3.584  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.378  -0.564  -3.161  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.268  -1.161  -3.119  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.542  -1.932  -1.334  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.641  -5.526  -1.719  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.637  -6.603  -0.732  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.930  -5.444   1.043  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.219  -3.201   1.832  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.241  -2.109   0.862  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.160  -0.080  -1.306  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.367   0.586   0.299  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.253  -1.146   0.075  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.038   1.487  -2.113  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.773   5.395  -1.307  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.054   7.843  -1.626  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.295   8.871  -3.773  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.969   5.238  -5.251  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4   36    6   51                                             
CONECT    6    7   16    5   52                                             
CONECT    7    6    8                                                       
CONECT    8   10    9    7                                                  
CONECT    9    8                                                            
CONECT   10    8   15   11                                                  
CONECT   11   12   10   53                                                  
CONECT   12   13   11   54                                                  
CONECT   13   14   12   55                                                  
CONECT   14   15   13                                                       
CONECT   15   10   14   56                                                  
CONECT   16   17    6   57   58                                             
CONECT   17   18   19   16   59                                             
CONECT   18   17   60   61   62                                             
CONECT   19   36   38   20   17                                             
CONECT   20   19   21                                                       
CONECT   21   24   20   22   23                                             
CONECT   22   21   63   64   65                                             
CONECT   23   21   66   67   68                                             
CONECT   24   25   38   21   69                                             
CONECT   25   24   26   70   71                                             
CONECT   26   27   25   36   72                                             
CONECT   27   28   26                                                       
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32   73                                                  
CONECT   32   31   33   74                                                  
CONECT   33   32   34   75                                                  
CONECT   34   33   35   76                                                  
CONECT   35   30   34   77                                                  
CONECT   36   19   37   26    5                                             
CONECT   37   36   78   79   80                                             
CONECT   38   39   24   19   81                                             
CONECT   39   38   40                                                       
CONECT   40   41   39   42                                                  
CONECT   41   40                                                            
CONECT   42   43   47   40                                                  
CONECT   43   42   44   82                                                  
CONECT   44   43   45   83                                                  
CONECT   45   44   46   84                                                  
CONECT   46   45   47                                                       
CONECT   47   46   42   85                                                  
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
CONECT   85   47                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  180    0
END

RDKit          3D

85 90  0  0  0  0  0  0  0  0999 V2000
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    1.6745   -1.1286    4.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -0.0994    3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.9698    2.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    1.0610    3.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4401    0.0789    3.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294   -0.9646    4.3817 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(1R)-4b,8Abeta,9,9-tetramethyl-4aalpha,6a-(epoxymethano)decahydronaphthalene-1b,2b,5a,8a-tetrol 1-acetate 2,5-dinicotinate 8-benzoate	Generator
(1R)-4b,8Abeta,9,9-tetramethyl-4aalpha,6a-(epoxymethano)decahydronaphthalene-1b,2b,5a,8a-tetrol 1-acetic acid 2,5-dinicotinic acid 8-benzoic acid	Generator
(1R)-4beta,8Abeta,9,9-tetramethyl-4aalpha,6alpha-(epoxymethano)decahydronaphthalene-1beta,2beta,5alpha,8alpha-tetrol 1-acetic acid 2,5-dinicotinic acid 8-benzoic acid	Generator
(1R)-4Β,8abeta,9,9-tetramethyl-4aalpha,6α-(epoxymethano)decahydronaphthalene-1β,2β,5α,8α-tetrol 1-acetate 2,5-dinicotinate 8-benzoate	Generator
(1R)-4Β,8abeta,9,9-tetramethyl-4aalpha,6α-(epoxymethano)decahydronaphthalene-1β,2β,5α,8α-tetrol 1-acetic acid 2,5-dinicotinic acid 8-benzoic acid	Generator

Chemical Formula

C₃₆H₃₈N₂O₉

Average Mass

642.7050 Da

Monoisotopic Mass

642.25773 Da

IUPAC Name

(1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-7-(benzoyloxy)-2,6,10,10-tetramethyl-12-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl pyridine-3-carboxylate

Traditional Name

(1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-7-(benzoyloxy)-2,6,10,10-tetramethyl-12-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=NC([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]23OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@]2(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])[C@@]3([H])OC(=O)C1=C([H])C([H])=C([H])N=C1[H]

InChI Identifier

InChI=1S/C36H38N2O9/c1-21-17-27(44-32(41)24-13-9-15-37-19-24)30(43-22(2)39)35(5)28(45-31(40)23-11-7-6-8-12-23)18-26-29(36(21,35)47-34(26,3)4)46-33(42)25-14-10-16-38-20-25/h6-16,19-21,26-30H,17-18H2,1-5H3/t21-,26-,27+,28+,29-,30+,35-,36-/m1/s1

InChI Key

FVMMOSQBOWPRQW-DMAIFBPDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Maytenus heterophylla	JEOL database	Orabi, K. Y., et al, Phytochemistry 58, 475 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Benzoyl
Oxepane
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	4.69	ALOGPS
logP	4.88	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	3.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	140.21 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.48 m³·mol⁻¹	ChemAxon
Polarizability	67.1 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

553020

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637404

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Orabi, K. Y., et al. (2001). Orabi, K. Y., et al, Phytochemistry 58, 475 (2001) . Phytochem..

Showing NP-Card for heterophylline (NP0031448)

MOL for NP0031448 (heterophylline)

3D MOL for NP0031448 (heterophylline)

3D SDF for NP0031448 (heterophylline)

3D-SDF for NP0031448 (heterophylline)

PDB for NP0031448 (heterophylline)

3D PDB for NP0031448 (heterophylline)

SMILES for NP0031448 (heterophylline)

INCHI for NP0031448 (heterophylline)

Structure for NP0031448 (heterophylline)

3D Structure for NP0031448 (heterophylline)