NP-MRD: Showing NP-Card for Phenochalasin B (NP0003108)

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Record Information

Version

2.0

Created at

2020-12-09 00:11:54 UTC

Updated at

2021-07-15 16:45:32 UTC

NP-MRD ID

NP0003108

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phenochalasin B

Provided By

NPAtlas

Description

Phenochalasin B is found in Botryotinia, Libertella sp. and Phomopsis sp. FT-0211. Phenochalasin B was first documented in 1999 (PMID: 10604753). Based on a literature review very few articles have been published on (1S,5Z,7R,9S,11Z,13S,14S,16R,17S,18S,19S)-7,21-dihydroxy-19-[(4-methoxyphenyl)methyl]-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0¹,¹⁸.0¹⁴,¹⁶]Henicosa-5,11,20-triene-3,8-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117453D          

 73 77  0  0  0  0            999 V2000
    8.0646    2.2929    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269    2.7547    0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    2.3062    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    1.4170   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    0.9690   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    1.4100   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    0.8831   -1.5006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6666   -0.4557   -0.9613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5105   -0.8343   -1.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -1.0465   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -1.7863   -1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -0.2939    0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5673    1.0327    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    1.9481   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    3.0254    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    1.9835   -1.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    1.0989   -2.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    0.7543   -2.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562    1.2625   -1.3720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7221    2.7948   -1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9511    0.9070   -1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    0.7394    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    1.5035    0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628   -0.6538    0.3831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1662   -1.5684   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -1.2612    1.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1632   -0.3115    2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -0.2734    2.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585   -1.0042    1.6563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7431   -2.4404    1.4422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0104   -3.1870    2.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -2.7919    1.2951 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1598   -3.9822    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.6271    1.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9955   -2.0791    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.4478    0.4427 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2493    2.2962    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    2.7330    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856    2.6798    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889    1.1905    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399    2.5852   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882    1.0878   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    0.2706   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    1.6445   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.7855   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -1.1578   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236   -0.9242   -2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    0.5933   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    0.0206   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    3.1166   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762    3.0496   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155    3.2691   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5926    1.1065   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   -0.5849    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046   -1.3430   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -1.6496   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749   -2.5948   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -1.8911    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -2.0441    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005    0.3799    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    0.5339    3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -0.7904    2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -3.0378    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -4.4275    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -4.7929    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -3.7393   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -1.2873    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -1.2062    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -2.8058   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -2.6252    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.4401    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    2.6507    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    3.4303    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38  3  1  0  0  0  0
 36  8  1  0  0  0  0
 29 12  1  0  0  0  0
 32 30  1  0  0  0  0
 36 12  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  1  0  0  0
  9 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 24 54  1  1  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  1  0  0  0
 30 63  1  6  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  1  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  1  0  0  0
 37 72  1  0  0  0  0
 38 73  1  0  0  0  0
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    8.0646    2.2929    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269    2.7547    0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    2.3062    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    1.4170   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    0.9690   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    1.4100   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    0.8831   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -0.4557   -0.9613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5105   -0.8343   -1.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -1.0465   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -1.7863   -1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -0.2939    0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5673    1.0327    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    1.9481   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    3.0254    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    1.9835   -1.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    1.0989   -2.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    0.7543   -2.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562    1.2625   -1.3720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7221    2.7948   -1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9511    0.9070   -1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    0.7394    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    1.5035    0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628   -0.6538    0.3831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1662   -1.5684   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -1.2612    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6378   -1.6271    1.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.0889    1.1905    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399    2.5852   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3048    1.6445   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4925   -1.1578   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236   -0.9242   -2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5683   -2.6252    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3083    2.6507    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    3.4303    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 16 17  1  0
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 19 20  1  0
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  6 37  1  0
 37 38  2  0
 38  3  1  0
 36  8  1  0
 29 12  1  0
 32 30  1  0
 36 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  1
  9 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 24 54  1  1
 25 55  1  0
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 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  1
 30 63  1  6
 33 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  1
 35 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  1
 37 72  1  0
 38 73  1  0
M  END


  Mrv1652306242117453D          

 73 77  0  0  0  0            999 V2000
    8.0646    2.2929    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269    2.7547    0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    2.3062    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    1.4170   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    0.9690   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    1.4100   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    0.8831   -1.5006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6666   -0.4557   -0.9613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5105   -0.8343   -1.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -1.0465   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -1.7863   -1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -0.2939    0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5673    1.0327    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    1.9481   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    3.0254    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8628   -0.6538    0.3831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1662   -1.5684   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -1.2612    1.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1632   -0.3115    2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -0.2734    2.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585   -1.0042    1.6563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7431   -2.4404    1.4422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0104   -3.1870    2.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -2.7919    1.2951 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1598   -3.9822    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.6271    1.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9955   -2.0791    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.4478    0.4427 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2493    2.2962    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    2.7330    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856    2.6798    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889    1.1905    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399    2.5852   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4925   -1.1578   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8617   -0.5849    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2749   -2.5948   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -1.8911    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -2.0441    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005    0.3799    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0573   -0.7904    2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -3.0378    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -4.4275    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -4.7929    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -3.7393   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -1.2873    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -1.2062    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5683   -2.6252    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.4401    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    2.6507    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    3.4303    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 21  1  6  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38  3  1  0  0  0  0
 36  8  1  0  0  0  0
 29 12  1  0  0  0  0
 32 30  1  0  0  0  0
 36 12  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
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  5 43  1  0  0  0  0
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  8 46  1  1  0  0  0
  9 47  1  0  0  0  0
 17 48  1  0  0  0  0
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 29 62  1  1  0  0  0
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 34 67  1  1  0  0  0
 35 68  1  0  0  0  0
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 35 70  1  0  0  0  0
 36 71  1  1  0  0  0
 37 72  1  0  0  0  0
 38 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003108

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H35NO8/c1-16-7-6-8-20-24-28(4,37-24)17(2)22-21(15-18-9-11-19(35-5)12-10-18)30-25(32)29(20,22)38-26(33)36-14-13-27(3,34)23(16)31/h6,8-14,16-17,20-22,24,34H,7,15H2,1-5H3,(H,30,32)/b8-6-,14-13-/t16-,17-,20-,21-,22-,24-,27+,28+,29+/m0/s1

> <INCHI_KEY>
LVWIBRGJAUUGDB-GIMNUZERSA-N

> <FORMULA>
C29H35NO8

> <MOLECULAR_WEIGHT>
525.598

> <EXACT_MASS>
525.236267091

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.08009872333785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5Z,7R,9S,11Z,13S,14S,16R,17S,18S,19S)-7-hydroxy-19-[(4-methoxyphenyl)methyl]-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-5,11-diene-3,8,21-trione

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.5451050106666644

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.132566124580421

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.486121877247342

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7670801772790155

> <JCHEM_POLAR_SURFACE_AREA>
123.69

> <JCHEM_REFRACTIVITY>
137.7901

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5Z,7R,9S,11Z,13S,14S,16R,17S,18S,19S)-7-hydroxy-19-[(4-methoxyphenyl)methyl]-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-5,11-diene-3,8,21-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    8.0646    2.2929    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269    2.7547    0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    2.3062    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    1.4170   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    0.9690   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    1.4100   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    0.8831   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -0.4557   -0.9613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5105   -0.8343   -1.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -1.0465   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -1.7863   -1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -0.2939    0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4996    3.0254    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2674    1.5035    0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628   -0.6538    0.3831 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1632   -0.3115    2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0104   -3.1870    2.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1598   -3.9822    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.6271    1.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9955   -2.0791    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.4478    0.4427 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2493    2.2962    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    2.7330    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856    2.6798    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889    1.1905    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8617   -0.5849    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046   -1.3430   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -1.6496   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749   -2.5948   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -1.8911    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -2.0441    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005    0.3799    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    0.5339    3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -0.7904    2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -3.0378    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -4.4275    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -4.7929    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -3.7393   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -1.2873    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -1.2062    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -2.8058   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -2.6252    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.4401    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    2.6507    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    3.4303    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  6
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 34 36  1  0
  6 37  1  0
 37 38  2  0
 38  3  1  0
 36  8  1  0
 29 12  1  0
 32 30  1  0
 36 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
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  7 45  1  0
  8 46  1  1
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 34 67  1  1
 35 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  1
 37 72  1  0
 38 73  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       8.065   2.293   0.512  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.827   2.755   0.992  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.642   2.306   0.398  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.694   1.417  -0.651  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.542   0.969  -1.242  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.293   1.410  -0.788  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.111   0.883  -1.501  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.667  -0.456  -0.961  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.510  -0.834  -1.755  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.601  -1.046  -0.843  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.539  -1.786  -1.232  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.340  -0.294   0.395  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.567   1.033   0.348  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.314   1.948  -0.271  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.500   3.025   0.425  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.919   1.984  -1.478  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.379   1.099  -2.368  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.671   0.754  -2.322  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.656   1.262  -1.372  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.722   2.795  -1.383  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.951   0.907  -1.836  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.581   0.739   0.004  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.267   1.504   0.893  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.863  -0.654   0.383  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.166  -1.568  -0.781  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.788  -1.261   1.289  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.163  -0.312   2.184  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.873  -0.273   2.276  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.859  -1.004   1.656  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.743  -2.440   1.442  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.010  -3.187   2.400  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.751  -2.792   1.295  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.160  -3.982   0.452  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.638  -1.627   1.270  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.995  -2.079   0.693  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.207  -0.448   0.443  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.249   2.296   0.257  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.409   2.733   0.836  0.00  0.00           C+0
HETATM   39  H   UNK     0       8.886   2.680   1.150  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.089   1.190   0.609  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.240   2.585  -0.546  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.688   1.088  -0.987  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.607   0.271  -2.064  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.305   1.645  -1.441  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.404   0.786  -2.588  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.493  -1.158  -1.194  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.524  -0.924  -2.786  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.804   0.593  -3.173  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.994   0.021  -3.084  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.009   3.117  -2.387  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.576   3.050  -0.698  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.816   3.269  -1.028  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.593   1.107  -1.110  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.862  -0.585   0.922  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.105  -1.343  -1.280  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.272  -1.650  -1.409  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.275  -2.595  -0.313  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.447  -1.891   2.005  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.232  -2.044   0.831  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.801   0.380   2.807  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.536   0.534   3.010  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.057  -0.790   2.369  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.260  -3.038   0.664  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.084  -4.428   0.821  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.377  -4.793   0.531  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.171  -3.739  -0.641  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.960  -1.287   2.303  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.643  -1.206   0.469  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.897  -2.806  -0.107  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.568  -2.625   1.506  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.642   0.440   0.948  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.308   2.651   0.608  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.328   3.430   1.656  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6   43                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8   44   45                                             
CONECT    8    7    9   36   46                                             
CONECT    9    8   10   47                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   29   36                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   48                                                  
CONECT   18   17   19   49                                                  
CONECT   19   18   20   21   22                                             
CONECT   20   19   50   51   52                                             
CONECT   21   19   53                                                       
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   54                                             
CONECT   25   24   55   56   57                                             
CONECT   26   24   27   58   59                                             
CONECT   27   26   28   60                                                  
CONECT   28   27   29   61                                                  
CONECT   29   28   30   12   62                                             
CONECT   30   29   31   32   63                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34   30                                             
CONECT   33   32   64   65   66                                             
CONECT   34   32   35   36   67                                             
CONECT   35   34   68   69   70                                             
CONECT   36   34    8   12   71                                             
CONECT   37    6   38   72                                                  
CONECT   38   37    3   73                                                  
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   33                                                            
CONECT   65   33                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
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    5.6941    1.4170   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2928    1.4100   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    0.8831   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -0.4557   -0.9613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5105   -0.8343   -1.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -1.0465   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -1.7863   -1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -0.2939    0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5673    1.0327    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0104   -3.1870    2.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6378   -1.6271    1.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9955   -2.0791    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.4478    0.4427 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2493    2.2962    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    2.7330    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856    2.6798    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889    1.1905    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399    2.5852   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882    1.0878   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    0.2706   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    1.6445   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.7855   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -1.1578   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236   -0.9242   -2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    0.5933   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    0.0206   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1046   -1.3430   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -1.6496   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749   -2.5948   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -1.8911    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -2.0441    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005    0.3799    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    0.5339    3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -0.7904    2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -3.0378    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -4.4275    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -4.7929    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -3.7393   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -1.2873    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -1.2062    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -2.8058   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -2.6252    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.4401    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    2.6507    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    3.4303    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  6
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 34 36  1  0
  6 37  1  0
 37 38  2  0
 38  3  1  0
 36  8  1  0
 29 12  1  0
 32 30  1  0
 36 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  1
  9 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 24 54  1  1
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  1
 30 63  1  6
 33 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  1
 35 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  1
 37 72  1  0
 38 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₃₅NO₈

Average Mass

525.5980 Da

Monoisotopic Mass

525.23627 Da

IUPAC Name

(1S,5Z,7R,9S,11Z,13S,14S,16R,17S,18S,19S)-7-hydroxy-19-[(4-methoxyphenyl)methyl]-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-5,11-diene-3,8,21-trione

Traditional Name

(1S,5Z,7R,9S,11Z,13S,14S,16R,17S,18S,19S)-7-hydroxy-19-[(4-methoxyphenyl)methyl]-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-5,11-diene-3,8,21-trione

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C[C@@H]2NC(=O)[C@]34OC(=O)O\C=C/[C@@](C)(O)C(=O)[C@@H](C)C\C=C/[C@H]3[C@@H]3O[C@]3(C)[C@@H](C)[C@@H]24)C=C1

InChI Identifier

InChI=1S/C29H35NO8/c1-16-7-6-8-20-24-28(4,37-24)17(2)22-21(15-18-9-11-19(35-5)12-10-18)30-25(32)29(20,22)38-26(33)36-14-13-27(3,34)23(16)31/h6,8-14,16-17,20-22,24,34H,7,15H2,1-5H3,(H,30,32)/b8-6-,14-13-/t16-,17-,20-,21-,22-,24-,27+,28+,29+/m0/s1

InChI Key

LVWIBRGJAUUGDB-GIMNUZERSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Botryotinia	NPAtlas	10604753
Libertella sp.	-	KNApSAcK
Phomopsis sp. FT-0211	Fungi	KNApSAcK

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	3.36	ALOGPS
logP	3.55	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	137.79 m³·mol⁻¹	ChemAxon
Polarizability	54.08 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA001139

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tomoda H, Namatame I, Si S, Kawaguchi K, Masuma R, Namikoshi M, Omura S: Phenochalasins, inhibitors of lipid droplet formation in mouse macrophages, produced by Phomopsis sp. FT-0211. J Antibiot (Tokyo). 1999 Oct;52(10):851-6. doi: 10.7164/antibiotics.52.851. [PubMed:10604753 ]

Showing NP-Card for Phenochalasin B (NP0003108)

MOL for NP0003108 (Phenochalasin B)

3D MOL for NP0003108 (Phenochalasin B)

3D SDF for NP0003108 (Phenochalasin B)

3D-SDF for NP0003108 (Phenochalasin B)

PDB for NP0003108 (Phenochalasin B)

3D PDB for NP0003108 (Phenochalasin B)

SMILES for NP0003108 (Phenochalasin B)

INCHI for NP0003108 (Phenochalasin B)

Structure for NP0003108 (Phenochalasin B)

3D Structure for NP0003108 (Phenochalasin B)