NP-MRD: Showing NP-Card for Amaranzole A (NP0081323)

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Record Information

Version

2.0

Created at

2022-04-29 02:17:12 UTC

Updated at

2022-04-29 02:17:13 UTC

NP-MRD ID

NP0081323

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amaranzole A

Description

[(1S,2R,4S,5R,7S,8S,10S,11S,14R,15R)-14-[(2R,5R)-5-[5-(4-hydroxyphenyl)-1H-imidazol-1-yl]-6-methylhept-6-en-2-yl]-2,15-dimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl]oxidanesulfonic acid belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Amaranzole A is found in Phorbas amaranthus. Based on a literature review very few articles have been published on [(1S,2R,4S,5R,7S,8S,10S,11S,14R,15R)-14-[(2R,5R)-5-[5-(4-hydroxyphenyl)-1H-imidazol-1-yl]-6-methylhept-6-en-2-yl]-2,15-dimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204172D          

 54 59  0  0  1  0            999 V2000
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7118   -2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946   -3.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0459   -2.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7656   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9358   -2.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147   -4.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051   -2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.4789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    2.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141    1.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    1.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    0.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    3.0805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    2.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    3.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    3.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  6  0  0  0
  7 10  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  6  0  0  0
 37 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 36 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 34 49  1  6  0  0  0
 32 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  2  0  0  0  0
 51 54  1  0  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
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   -1.2599   -0.7865    0.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1088   -0.0812    2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    0.1602    1.0637 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1917    0.0244    1.2885 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6571    1.3035    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    1.2440    2.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5934    2.7357    5.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8613    3.0989    4.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640    1.0017    0.8924 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.9217    1.1175   -0.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3156    1.1650   -0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2904    2.3980   -1.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8803    0.9012   -1.3831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    1.3985   -2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0152    1.6080   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.4743   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5196    3.3429   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8177    0.0580    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6674    0.3206    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5131    2.4310   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2957    2.6698   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
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 23 24  1  0
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  4 60  1  1
 44100  1  0
 46101  1  0
 49102  1  0
 50103  1  0
 52104  1  0
 53105  1  0
 54106  1  0
  3 57  1  0
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  1 55  1  0
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 35 87  1  0
 35 88  1  0
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 37 90  1  0
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 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 42 97  1  0
 42 98  1  0
 42 99  1  0
 34 86  1  0
M  END


  Mrv1652304292204172D          

 54 59  0  0  1  0            999 V2000
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    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4347   -1.2185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7118   -2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946   -3.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0459   -2.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9358   -2.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0147   -4.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051   -2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.4789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    2.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141    1.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    1.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    0.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    3.0805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    2.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    3.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    3.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  6  0  0  0
  7 10  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  6  0  0  0
 37 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 36 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 34 49  1  6  0  0  0
 32 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  2  0  0  0  0
 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@H](N1C=NC=C1C1=CC=C(O)C=C1)C(C)=C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(O)(=O)=O)[C@H]4C[C@@H](OS(O)(=O)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H52N2O13S3/c1-21(2)30(38-20-37-19-31(38)23-7-9-24(39)10-8-23)13-6-22(3)26-11-12-27-25-16-32(49-52(40,41)42)29-17-33(50-53(43,44)45)34(51-54(46,47)48)18-36(29,5)28(25)14-15-35(26,27)4/h7-10,19-20,22,25-30,32-34,39H,1,6,11-18H2,2-5H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)/t22-,25+,26-,27+,28+,29-,30-,32+,33-,34+,35-,36-/m1/s1

> <INCHI_KEY>
RBOJSUADYKRPSB-JHGSQTGVSA-N

> <FORMULA>
C36H52N2O13S3

> <MOLECULAR_WEIGHT>
816.99

> <EXACT_MASS>
816.263153264

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
84.57280918225595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,4S,5R,7S,8S,10S,11S,14R,15R)-14-[(2R,5R)-5-[5-(4-hydroxyphenyl)-1H-imidazol-1-yl]-6-methylhept-6-en-2-yl]-2,15-dimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
0.6677014738715783

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.90624035726686

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4284650000733174

> <JCHEM_PKA_STRONGEST_BASIC>
6.440369983762989

> <JCHEM_POLAR_SURFACE_AREA>
228.84999999999994

> <JCHEM_REFRACTIVITY>
196.63170000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,4S,5R,7S,8S,10S,11S,14R,15R)-14-[(2R,5R)-5-[5-(4-hydroxyphenyl)imidazol-1-yl]-6-methylhept-6-en-2-yl]-2,15-dimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      14.823  -3.490   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      14.395  -4.970   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.670  -5.834   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      16.886  -4.889   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      16.363  -3.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.947  -5.493   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.676  -7.009   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.227  -7.532   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.050  -6.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.321  -5.023   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.770  -4.500   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.602  -7.063   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.458  -0.848   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.513   0.368   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.984  -0.637   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   40  S   UNK     0      -2.221   2.761   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0      -2.745   4.209   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.773   3.284   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.670   2.237   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.652  -1.585   0.000  0.00  0.00           O+0
HETATM   45  S   UNK     0      -2.168  -1.314   0.000  0.00  0.00           S+0
HETATM   46  O   UNK     0      -1.897   0.202   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.439  -2.830   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.684  -1.043   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.796   4.573   0.000  0.00  0.00           O+0
HETATM   51  S   UNK     0       3.789   5.750   0.000  0.00  0.00           S+0
HETATM   52  O   UNK     0       4.966   4.758   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.611   6.743   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.781   6.928   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7   30                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20   16   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   14   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    5                                                            
CONECT   31    3   32                                                       
CONECT   32   31   33   50                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33    2   35   49                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   36   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   34                                                            
CONECT   50   32   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
[(1S,2R,4S,5R,7S,8S,10S,11S,14R,15R)-14-[(2R,5R)-5-[5-(4-Hydroxyphenyl)-1H-imidazol-1-yl]-6-methylhept-6-en-2-yl]-2,15-dimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulfonate	Generator
[(1S,2R,4S,5R,7S,8S,10S,11S,14R,15R)-14-[(2R,5R)-5-[5-(4-Hydroxyphenyl)-1H-imidazol-1-yl]-6-methylhept-6-en-2-yl]-2,15-dimethyl-4,5-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulphonate	Generator
[(1S,2R,4S,5R,7S,8S,10S,11S,14R,15R)-14-[(2R,5R)-5-[5-(4-Hydroxyphenyl)-1H-imidazol-1-yl]-6-methylhept-6-en-2-yl]-2,15-dimethyl-4,5-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₆H₅₂N₂O₁₃S₃

Average Mass

816.9900 Da

Monoisotopic Mass

816.26315 Da

IUPAC Name

Traditional Name

[(1S,2R,4S,5R,7S,8S,10S,11S,14R,15R)-14-[(2R,5R)-5-[5-(4-hydroxyphenyl)imidazol-1-yl]-6-methylhept-6-en-2-yl]-2,15-dimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@H](N1C=NC=C1C1=CC=C(O)C=C1)C(C)=C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(O)(=O)=O)[C@H]4C[C@@H](OS(O)(=O)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C36H52N2O13S3/c1-21(2)30(38-20-37-19-31(38)23-7-9-24(39)10-8-23)13-6-22(3)26-11-12-27-25-16-32(49-52(40,41)42)29-17-33(50-53(43,44)45)34(51-54(46,47)48)18-36(29,5)28(25)14-15-35(26,27)4/h7-10,19-20,22,25-30,32-34,39H,1,6,11-18H2,2-5H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)/t22-,25+,26-,27+,28+,29-,30-,32+,33-,34+,35-,36-/m1/s1

InChI Key

RBOJSUADYKRPSB-JHGSQTGVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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
Phorbas amaranthus	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol
Sulfated steroid skeleton
5-phenylimidazole
4-phenylimidazole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
N-substituted imidazole
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Azole
Imidazole
Organic sulfuric acid or derivatives
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.43	ALOGPS
logP	0.67	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	6.44	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	228.85 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	196.63 m³·mol⁻¹	ChemAxon
Polarizability	84.57 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

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

25047678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Amaranzole A (NP0081323)

MOL for NP0081323 (Amaranzole A)

3D MOL for NP0081323 (Amaranzole A)

3D SDF for NP0081323 (Amaranzole A)

3D-SDF for NP0081323 (Amaranzole A)

PDB for NP0081323 (Amaranzole A)

3D PDB for NP0081323 (Amaranzole A)

SMILES for NP0081323 (Amaranzole A)

INCHI for NP0081323 (Amaranzole A)

Structure for NP0081323 (Amaranzole A)

3D Structure for NP0081323 (Amaranzole A)