NP-MRD: Showing NP-Card for 3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid (NP0280469)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 06:16:53 UTC

Updated at

2022-09-09 06:16:53 UTC

NP-MRD ID

NP0280469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid

Description

3,6,9,13,16,20-Hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on 3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092208162D          

 80 83  0  0  0  0            999 V2000
    5.0165    6.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687    5.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    4.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    5.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    6.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    5.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    9.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535    5.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  4  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
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 34 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  4  0  0  0
 49 48  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  4  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
 56 64  1  0  0  0  0
 64 65  1  0  0  0  0
 48 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 70 71  1  4  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 71 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
  2 79  1  0  0  0  0
 79 80  1  0  0  0  0
M  END

     RDKit          3D

157160  0  0  0  0  0  0  0  0999 V2000
    4.6071   -6.8987   -2.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -6.0485   -1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -4.6295   -1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -4.3205   -3.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -3.6628   -1.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3061   -3.7015    0.0163 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8039   -3.6804   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -2.5364    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -2.9060    2.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.4581    0.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -0.2398   -0.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7436    0.0233   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021    0.0794   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2254    0.3489   -1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    0.3894   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1526   -0.7263    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2291   -0.6135    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6148    0.5861    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6972    0.6950    2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8418    1.7000    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    1.6275    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903    0.8407    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291    0.3923    2.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680    1.9857    0.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    2.8924   -0.3079 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8764    3.4607   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    4.1578   -2.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    3.2018   -0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    2.5798   -1.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2293    3.8833   -1.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    2.2470   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    1.9660    1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    2.1791   -0.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    2.3003   -1.5233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9152    3.2705   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    4.6461   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007    5.5200   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    6.8844   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113    7.8273   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    9.1025   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504    9.4579    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739   10.6936    0.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    8.4887    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148    7.2175    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    0.9989   -1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    0.6224   -3.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    0.1987   -0.9806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242    0.1660    0.4265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3520    0.5700    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787    0.1420    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696    0.5356    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826    1.4392    2.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8224    0.0319    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2613    0.1547    0.7084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7421    1.0339    1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9274   -1.2074    0.7195 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4111   -1.2078    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1666   -0.8666   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5991    0.4014   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3290    0.6806   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6214   -0.3162   -2.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1875   -1.5994   -2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4744   -1.8467   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4626   -2.0705   -0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7731   -3.1335    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -1.2828    0.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9238   -1.7620    1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -2.2029   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -1.9016   -1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809   -3.2171   -0.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -3.7520    0.8642 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1034   -2.9247    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115   -1.9258    0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -3.3303    2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -5.1539    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859   -5.1916   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -6.1072    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -6.5304    1.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -6.5458   -0.2825 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -7.5699    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -6.5713   -3.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -7.9613   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911   -4.2082   -4.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142   -4.6712    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0082   -3.0428   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818   -4.7059   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815   -3.3333    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -2.9492    2.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -0.1903   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709    0.7860   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029   -0.9514   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394    0.8751    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827   -0.8632    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151   -0.4732   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566    1.3027   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9005   -1.6855   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8010   -1.5005    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2693   -0.0821    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1667    2.6445    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1898    2.5204    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    1.0356    3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    3.8291    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    3.4017    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013    1.7919   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    3.8829   -2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    4.1494   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    4.7701   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    1.0144    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    2.6674   -2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    3.4004   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    2.9323   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    4.6037    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689    5.1522   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164    5.6294   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    5.0992    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    7.6215   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    9.8569   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   11.4723    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    8.7424    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    6.5125    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    1.3509   -3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    0.8628    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    1.2416    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -0.5294   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    1.4418    2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5087    1.1556    3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498    2.4923    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6184   -0.6612   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6549    0.6278   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6813    0.6326    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2203    2.0019    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8319    1.3410    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5720   -1.6654    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7001   -0.6161    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6997   -2.2642    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4418    1.2579   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6773    1.6774   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1851   -0.1232   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4253   -2.3750   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1371   -2.8472   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3988   -3.7509    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3812   -3.7473   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263   -2.7487    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -1.2072    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -2.4766    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -2.2030    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -0.8701    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -2.6687   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -3.8544    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -3.9483    3.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -5.5926   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -5.7720    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -4.1400   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -5.5111   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532   -7.9622    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891   -7.1373    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583   -8.4681   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
 65 64  1  0
 64 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 56 54  1  0
 54 55  1  0
 54 53  1  0
 53 51  2  0
 51 52  1  0
 51 50  1  0
 50 49  2  0
 49 48  1  0
 48 47  1  0
 47 45  2  0
 45 46  1  0
 45 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 34 33  1  0
 33 31  2  0
 31 32  1  0
 31 29  1  0
 29 30  1  0
 29 25  1  0
 25 24  1  0
 24 22  2  0
 22 23  1  0
 22 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 11 10  1  0
 10  8  2  0
  8  9  1  0
  8  6  1  0
  6  7  1  0
  6  5  1  0
  5  3  2  0
  3  4  1  0
  3  2  1  0
  2  1  2  0
  2 79  1  0
 79 80  1  0
 79 77  1  0
 77 78  2  0
 77 76  1  0
 76 75  1  0
 75 71  1  0
 71 70  1  0
 70 68  2  0
 68 69  1  0
 68 66  1  0
 66 67  1  0
 71 72  1  0
 72 74  1  0
 72 73  2  0
 25 26  1  0
 26 28  1  0
 26 27  2  0
 63 58  1  0
 66 48  1  0
 44 38  1  0
 21 15  1  0
 65141  1  0
 65142  1  0
 65143  1  0
 56133  1  1
 57134  1  0
 57135  1  0
 59136  1  0
 60137  1  0
 61138  1  0
 62139  1  0
 63140  1  0
 54129  1  6
 55130  1  0
 55131  1  0
 55132  1  0
 53128  1  0
 52125  1  0
 52126  1  0
 52127  1  0
 50124  1  0
 49123  1  0
 48122  1  1
 46121  1  0
 34109  1  6
 35110  1  0
 35111  1  0
 36112  1  0
 36113  1  0
 37114  1  0
 37115  1  0
 39116  1  0
 40117  1  0
 42118  1  0
 43119  1  0
 44120  1  0
 32108  1  0
 29104  1  6
 30105  1  0
 30106  1  0
 30107  1  0
 25102  1  1
 23101  1  0
 11 89  1  6
 12 90  1  0
 12 91  1  0
 13 92  1  0
 13 93  1  0
 14 94  1  0
 14 95  1  0
 16 96  1  0
 17 97  1  0
 19 98  1  0
 20 99  1  0
 21100  1  0
  9 88  1  0
  6 84  1  1
  7 85  1  0
  7 86  1  0
  7 87  1  0
  4 83  1  0
  1 81  1  0
  1 82  1  0
 80155  1  0
 80156  1  0
 80157  1  0
 76153  1  0
 76154  1  0
 75151  1  0
 75152  1  0
 71149  1  1
 69148  1  0
 66144  1  1
 67145  1  0
 67146  1  0
 67147  1  0
 74150  1  0
 28103  1  0
M  END


  Mrv1652309092208162D          

 80 83  0  0  0  0            999 V2000
    5.0165    6.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687    5.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    4.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    5.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    6.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    5.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    9.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535    5.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  4  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
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 34 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  4  0  0  0
 49 48  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  4  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
 56 64  1  0  0  0  0
 64 65  1  0  0  0  0
 48 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 70 71  1  4  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 71 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
  2 79  1  0  0  0  0
 79 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1N=C(O)C(CCCC2=CC=C(O)C=C2)N=C(O)C(C)C(N=C(O)C(CCCC2=CC=C(O)C=C2)N=C(O)C(C)N=C(O)C(=C)N(C)C(=O)CCC(N=C(O)C1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C59H77N7O14/c1-34(32-35(2)49(80-8)33-42-14-10-9-11-15-42)20-29-45-36(3)52(70)64-48(58(76)77)30-31-50(69)66(7)39(6)55(73)60-38(5)54(72)63-47(19-13-17-41-23-27-44(68)28-24-41)57(75)65-51(59(78)79)37(4)53(71)62-46(56(74)61-45)18-12-16-40-21-25-43(67)26-22-40/h9-11,14-15,20-29,32,35-38,45-49,51,67-68H,6,12-13,16-19,30-31,33H2,1-5,7-8H3,(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,64,70)(H,65,75)(H,76,77)(H,78,79)

> <INCHI_KEY>
BTTNRPYLPGDHOC-UHFFFAOYSA-N

> <FORMULA>
C59H77N7O14

> <MOLECULAR_WEIGHT>
1108.3

> <EXACT_MASS>
1107.552850187

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
117.10418766636556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid

> <JCHEM_LOGP>
9.621662652666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4466219876042263

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.010773732740341

> <JCHEM_POLAR_SURFACE_AREA>
340.14

> <JCHEM_REFRACTIVITY>
301.2091

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       9.364  11.588   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.582  10.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.106   9.180   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.011   7.934   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       8.566   9.180   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.090  10.645   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.956  11.918   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.318  10.809   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       6.668  13.090   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       4.001  16.170   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  16.940   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  17.710   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.136  18.641   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  20.020   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.334  20.790   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       4.001  20.790   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.001  22.330   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  23.100   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  24.640   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  25.410   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  26.950   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.000  27.720   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.000  29.260   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  30.030   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.334  31.570   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.667  29.260   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  27.720   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.335  24.640   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       6.668  22.330   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002  21.560   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.002  23.100   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.336  23.870   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.002  26.180   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.668  25.410   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002  27.720   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.668  28.490   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.668  30.030   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.335  30.800   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.335  32.340   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.668  33.110   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.002  32.340   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.002  30.800   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       9.336  28.490   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       9.336  30.030   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       6.668  17.710   0.000  0.00  0.00           O+0
HETATM   70  N   UNK     0       9.336  17.710   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      10.669  16.940   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      10.669  18.480   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   79  N   UNK     0      12.003  11.550   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      13.353  10.809   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   79                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22   11   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38                                                       
CONECT   45   34   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   66                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   64                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   58                                                       
CONECT   64   56   65                                                       
CONECT   65   64                                                            
CONECT   66   48   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72   75                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   71   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77    2   80                                                  
CONECT   80   79                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

View in JSmol

Synonyms

Value	Source
3,6,9,13,16,20-Hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate	Generator

Chemical Formula

C₅₉H₇₇N₇O₁₄

Average Mass

1108.3000 Da

Monoisotopic Mass

1107.55285 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1N=C(O)C(CCCC2=CC=C(O)C=C2)N=C(O)C(C)C(N=C(O)C(CCCC2=CC=C(O)C=C2)N=C(O)C(C)N=C(O)C(=C)N(C)C(=O)CCC(N=C(O)C1C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C59H77N7O14/c1-34(32-35(2)49(80-8)33-42-14-10-9-11-15-42)20-29-45-36(3)52(70)64-48(58(76)77)30-31-50(69)66(7)39(6)55(73)60-38(5)54(72)63-47(19-13-17-41-23-27-44(68)28-24-41)57(75)65-51(59(78)79)37(4)53(71)62-46(56(74)61-45)18-12-16-40-21-25-43(67)26-22-40/h9-11,14-15,20-29,32,35-38,45-49,51,67-68H,6,12-13,16-19,30-31,33H2,1-5,7-8H3,(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,64,70)(H,65,75)(H,76,77)(H,78,79)

InChI Key

BTTNRPYLPGDHOC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	9.62	ChemAxon
pKa (Strongest Acidic)	3.01	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	340.14 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	301.21 m³·mol⁻¹	ChemAxon
Polarizability	117.1 Å³	ChemAxon
Number of Rings	4	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

163070901

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid (NP0280469)

MOL for NP0280469 (3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

3D MOL for NP0280469 (3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

3D SDF for NP0280469 (3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

3D-SDF for NP0280469 (3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

PDB for NP0280469 (3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

3D PDB for NP0280469 (3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

SMILES for NP0280469 (3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

INCHI for NP0280469 (3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

Structure for NP0280469 (3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)

3D Structure for NP0280469 (3,6,9,13,16,20-hexahydroxy-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid)