NP-MRD: Showing NP-Card for 2-[(3s,9s,15s,18s,21s,24s)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid (NP0322796)

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Record Information

Version

2.0

Created at

2022-09-12 01:47:06 UTC

Updated at

2022-09-12 01:47:06 UTC

NP-MRD ID

NP0322796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(3s,9s,15s,18s,21s,24s)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid

Description

Cyclomontanin D belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Cyclomontanin D is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 2-[(3s,9s,15s,18s,21s,24s)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid is found in Annona montana. Based on a literature review very few articles have been published on cyclomontanin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122203472D          

 51 54  0  0  1  0            999 V2000
    1.2373    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    0.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    1.6972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6765    1.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    1.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616    1.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452    2.4210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4675    2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584    3.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    3.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    3.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208    3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453    3.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    4.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3135    5.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1068    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997    5.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3070    4.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273    4.7832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204    6.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    5.9468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0192    6.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262    5.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    5.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    6.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    5.5451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3081    5.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    6.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    8.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    8.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    9.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    8.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    7.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    4.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    4.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    5.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    3.6539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2928    3.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    3.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.9471    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  4  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  1  0  0  0
 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

     RDKit          3D

 99102  0  0  0  0  0  0  0  0999 V2000
    5.2127   -2.6096    3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -2.3303    2.7415 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -1.4296    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -0.8242    1.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -1.0204    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155   -1.2706   -0.4252 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8810    1.7846   -1.1519 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3782    1.8827   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    2.1311   -0.1758 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    2.3744    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    2.3007    2.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    2.8351    0.8566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0732    4.3476    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    4.7698   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    4.9924   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    5.3864   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    5.5684   -2.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    5.9616   -3.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    5.3496   -2.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    4.9526   -1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    2.3129    2.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    1.7808    2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    1.3820    3.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    1.5425    1.2518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5615    2.7990    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3055    2.9586    2.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    1.5280    2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 50 46  1  0
 23 17  1  0
 31 27  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 36 82  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 35 80  1  0
 35 81  1  0
 34 79  1  6
 41 89  1  0
 42 90  1  0
 42 91  1  0
 45 92  1  0
 46 93  1  6
 47 94  1  0
 47 95  1  0
 48 96  1  0
 48 97  1  0
 49 98  1  0
 49 99  1  0
  6 56  1  1
  5 54  1  0
  5 55  1  0
  4 53  1  0
  2  1  1  0
  9 57  1  0
 10 58  1  6
 11 59  1  0
 11 60  1  0
 11 61  1  0
 14 62  1  0
 15 63  1  6
 16 64  1  0
 16 65  1  0
 18 66  1  0
 19 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 26 71  1  0
 27 72  1  6
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
M  END


  Mrv1652309122203472D          

 51 54  0  0  1  0            999 V2000
    1.2373    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    0.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    1.6972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6765    1.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    1.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616    1.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452    2.4210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4675    2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584    3.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    3.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    3.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208    3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453    3.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    4.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3135    5.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1068    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997    5.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3070    4.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273    4.7832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204    6.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    5.9468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0192    6.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262    5.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    5.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    6.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    5.5451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3081    5.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    6.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    8.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    8.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    9.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    8.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    7.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    4.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    4.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    5.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    3.6539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2928    3.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    3.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.9471    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  4  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  1  0  0  0
 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0322796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=N)N=C(O)[C@H](C)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48N8O9/c1-18(2)14-23-33(50)42-13-5-7-26(42)32(49)39-22(15-20-8-10-21(43)11-9-20)30(47)37-19(3)29(46)40-24(16-27(35)44)34(51)41-12-4-6-25(41)31(48)36-17-28(45)38-23/h8-11,18-19,22-26,43H,4-7,12-17H2,1-3H3,(H2,35,44)(H,36,48)(H,37,47)(H,38,45)(H,39,49)(H,40,46)/t19-,22-,23-,24-,25-,26-/m0/s1

> <INCHI_KEY>
SRGSUICLJQYQAF-KTHKBMNISA-N

> <FORMULA>
C34H48N8O9

> <MOLECULAR_WEIGHT>
712.805

> <EXACT_MASS>
712.354425158

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.16006128594172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,9S,15S,18S,21S,24S)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid

> <JCHEM_LOGP>
-0.35365563860897187

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.2462621876806033

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0818153169877176

> <JCHEM_PKA_STRONGEST_BASIC>
12.6980735420335

> <JCHEM_POLAR_SURFACE_AREA>
267.88

> <JCHEM_REFRACTIVITY>
193.6423

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3S,9S,15S,18S,21S,24S)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.310   2.646   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.295   1.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.762   0.017   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.812   1.723   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.345   3.168   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.863   3.429   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.660   2.112   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.918   0.762   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.200   2.144   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       9.942   3.493   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.469   3.295   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.062   1.874   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.404   4.519   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.939   4.643   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.296   6.141   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.295   6.642   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      11.812   5.941   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      12.919   7.011   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.458   7.066   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.545   8.505   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.652   9.576   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.133   9.153   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      16.239  10.224   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      15.506   7.659   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      11.064   8.929   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      10.917  10.462   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.171  11.355   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.516  11.101   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.369  12.634   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.262  10.207   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.972  11.048   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.055  12.586   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.599  10.351   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.309  11.192   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.392  12.730   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.101  13.570   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.185  15.108   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.558  15.805   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.641  17.343   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.848  14.964   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.765  13.426   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       5.516   8.813   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       4.054   8.329   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.903   9.353   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.742   6.821   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.413   6.043   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.742   4.538   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.960   4.688   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       4.893   5.797   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       4.360   4.352   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.997   3.634   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42   33   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45   50                                                  
CONECT   50   49    5   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈N₈O₉

Average Mass

712.8050 Da

Monoisotopic Mass

712.35443 Da

IUPAC Name

2-[(3S,9S,15S,18S,21S,24S)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=N)N=C(O)[C@H](C)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C34H48N8O9/c1-18(2)14-23-33(50)42-13-5-7-26(42)32(49)39-22(15-20-8-10-21(43)11-9-20)30(47)37-19(3)29(46)40-24(16-27(35)44)34(51)41-12-4-6-25(41)31(48)36-17-28(45)38-23/h8-11,18-19,22-26,43H,4-7,12-17H2,1-3H3,(H2,35,44)(H,36,48)(H,37,47)(H,38,45)(H,39,49)(H,40,46)/t19-,22-,23-,24-,25-,26-/m0/s1

InChI Key

SRGSUICLJQYQAF-KTHKBMNISA-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

Species Name	Source	Reference
Annona montana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Primary carboxylic acid amide
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

homodetic cyclic peptide (CHEBI:65708 )

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	-0.35	ChemAxon
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	12.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	267.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	193.64 m³·mol⁻¹	ChemAxon
Polarizability	72.16 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

C00038896

Chemspider ID

24710250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25018460

PDB ID

Not Available

ChEBI ID

65708

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(3s,9s,15s,18s,21s,24s)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid (NP0322796)

MOL for NP0322796 (2-[(3s,9s,15s,18s,21s,24s)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid)

3D MOL for NP0322796 (2-[(3s,9s,15s,18s,21s,24s)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid)

3D SDF for NP0322796 (2-[(3s,9s,15s,18s,21s,24s)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid)

3D-SDF for NP0322796 (2-[(3s,9s,15s,18s,21s,24s)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid)

PDB for NP0322796 (2-[(3s,9s,15s,18s,21s,24s)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid)

3D PDB for NP0322796 (2-[(3s,9s,15s,18s,21s,24s)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid)

SMILES for NP0322796 (2-[(3s,9s,15s,18s,21s,24s)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid)

INCHI for NP0322796 (2-[(3s,9s,15s,18s,21s,24s)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid)

Structure for NP0322796 (2-[(3s,9s,15s,18s,21s,24s)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid)

3D Structure for NP0322796 (2-[(3s,9s,15s,18s,21s,24s)-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidic acid)