NP-MRD: Showing NP-Card for 3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2h-quinolin-1-ium (NP0255173)

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Record Information

Version

1.0

Created at

2022-09-07 19:34:26 UTC

Updated at

2022-09-07 19:34:26 UTC

NP-MRD ID

NP0255173

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2h-quinolin-1-ium

Description

3-[(2-{[2-({1,3-Dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroquinolin-1-ium 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. Based on a literature review very few articles have been published on 3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroquinolin-1-ium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221342D          

 55 57  0  0  0  0            999 V2000
    4.6697   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -1.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -3.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    1.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    3.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.2408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    5.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822    3.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072    2.5263    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9825    2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0639    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    2.5263    0.0000 C   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  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 14  1  4  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
 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
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  4  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 44 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 42 55  1  0  0  0  0
M  CHG  1  52   1
M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
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    4.9157    1.6624    2.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619    0.9844    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228   -0.1246    1.8033 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2329   -1.3073    1.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3988   -0.4877    1.6521 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2201    0.6627    2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957    1.7086    1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7797   -1.0359    0.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9176   -1.4719   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2940   -2.0403   -1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6738    0.2836   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6339    0.5759   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5641   -0.1989   -2.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1957   -3.0554    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5010   -3.0437    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4162   -2.8019    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2256   -1.1078    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6084   -1.2438    3.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1224    0.3719    2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8304   -1.2934    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7772   -0.6715    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 25 20  1  0
 55 42  1  0
 51 44  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  6
  3 60  1  0
  4 61  1  1
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  6
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  1
 13 70  1  0
 14 71  1  1
 15 72  1  0
 15 73  1  0
 16 74  1  0
 19 75  1  0
 21 76  1  0
 22 77  1  0
 23 78  1  0
 24 79  1  0
 26 80  1  0
 28 81  1  0
 30 82  1  1
 31 83  1  0
 31 84  1  0
 32 85  1  0
 34 86  1  0
 36 87  1  6
 37 88  1  0
 37 89  1  0
 38 90  1  0
 40 91  1  0
 42 92  1  6
 43 93  1  0
 43 94  1  0
 45 95  1  0
 47 96  1  0
 49 97  1  0
 50 98  1  0
 53 99  1  0
 53100  1  0
 53101  1  0
 54102  1  0
 54103  1  0
 54104  1  0
 55105  1  0
 55106  1  0
M  CHG  1  52   1
M  END


  Mrv1652309072221342D          

 55 57  0  0  0  0            999 V2000
    4.6697   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -1.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -3.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    1.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    3.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.2408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    5.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822    3.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072    2.5263    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9825    2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0639    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    2.5263    0.0000 C   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  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 14  1  4  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
 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
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  4  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 44 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 42 55  1  0  0  0  0
M  CHG  1  52   1
M  END
> <DATABASE_ID>
NP0255173

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(N=C(O)CC(O)CC(O)C(CO)N=C(O)C1=CC=CC=C1O)C(O)=NC(CO)C(O)=NC(CO)C(O)=NC1CC2=CC(O)=C(O)C=C2[N+](C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H50N6O14/c1-17(45)31(40-30(51)11-20(46)10-27(48)22(14-42)37-32(52)21-6-4-5-7-26(21)47)35(55)39-24(16-44)34(54)38-23(15-43)33(53)36-19-8-18-9-28(49)29(50)12-25(18)41(2,3)13-19/h4-7,9,12,17,19-20,22-24,27,31,42-46,48H,8,10-11,13-16H2,1-3H3,(H7-,36,37,38,39,40,47,49,50,51,52,53,54,55)/p+1

> <INCHI_KEY>
RTZSUJWUBYBFSE-UHFFFAOYSA-O

> <FORMULA>
C35H51N6O14

> <MOLECULAR_WEIGHT>
779.82

> <EXACT_MASS>
779.345776766

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
79.72168222523005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroquinolin-1-ium

> <JCHEM_LOGP>
-4.187059939471743

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.0892857629462505

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5395349416121213

> <JCHEM_PKA_STRONGEST_BASIC>
-6.196928144113767

> <JCHEM_POLAR_SURFACE_AREA>
345.0200000000001

> <JCHEM_REFRACTIVITY>
206.4723

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       8.717  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.947  -3.286   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.407  -3.286   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.717  -1.953   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      10.257  -1.953   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      11.027  -3.286   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.257  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.567  -3.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.567  -5.954   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.877  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.647  -5.954   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.877  -7.287   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.187  -5.954   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.957  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.497  -4.620   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      17.957  -7.287   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      17.187  -8.621   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.647  -8.621   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.957  -9.955   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.497  -9.955   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.267 -11.288   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.497 -12.622   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.957 -12.622   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.187 -11.288   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.647 -11.288   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.947  -0.619   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.407  -0.619   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       8.717   0.715   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.947   2.048   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.407   2.048   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.637   3.382   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.717   3.382   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.947   4.716   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      10.257   3.382   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      11.027   4.716   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.257   6.049   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.027   7.383   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.567   4.716   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.337   3.382   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      13.337   6.049   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      14.877   6.049   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.647   7.383   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.187   7.383   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.957   8.717   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.497   8.717   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      20.267  10.050   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      20.267   7.383   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      21.807   7.383   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      19.497   6.049   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.957   6.049   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      17.187   4.716   0.000  0.00  0.00           N+1
HETATM   53  C   UNK     0      18.634   4.189   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.919   3.199   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.647   4.716   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27    4   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   55                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   44   52                                                  
CONECT   52   51   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52   42                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₁N₆O₁₄

Average Mass

779.8200 Da

Monoisotopic Mass

779.34578 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(O)C(N=C(O)CC(O)CC(O)C(CO)N=C(O)C1=CC=CC=C1O)C(O)=NC(CO)C(O)=NC(CO)C(O)=NC1CC2=CC(O)=C(O)C=C2[N+](C)(C)C1

InChI Identifier

InChI=1S/C35H50N6O14/c1-17(45)31(40-30(51)11-20(46)10-27(48)22(14-42)37-32(52)21-6-4-5-7-26(21)47)35(55)39-24(16-44)34(54)38-23(15-43)33(53)36-19-8-18-9-28(49)29(50)12-25(18)41(2,3)13-19/h4-7,9,12,17,19-20,22-24,27,31,42-46,48H,8,10-11,13-16H2,1-3H3,(H7-,36,37,38,39,40,47,49,50,51,52,53,54,55)/p+1

InChI Key

RTZSUJWUBYBFSE-UHFFFAOYSA-O

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 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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Tetrahydroquinoline
Salicylamide
Salicylic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Polyol
Azacycle
Alcohol
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Organic cation
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

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

28282416

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72800177

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2h-quinolin-1-ium (NP0255173)

MOL for NP0255173 (3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2h-quinolin-1-ium)

3D MOL for NP0255173 (3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2h-quinolin-1-ium)

3D SDF for NP0255173 (3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2h-quinolin-1-ium)

3D-SDF for NP0255173 (3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2h-quinolin-1-ium)

PDB for NP0255173 (3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2h-quinolin-1-ium)

3D PDB for NP0255173 (3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2h-quinolin-1-ium)

SMILES for NP0255173 (3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2h-quinolin-1-ium)

INCHI for NP0255173 (3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2h-quinolin-1-ium)

Structure for NP0255173 (3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2h-quinolin-1-ium)

3D Structure for NP0255173 (3-[(2-{[2-({1,3-dihydroxy-2-[(1,3,5,7-tetrahydroxy-6-{[hydroxy(2-hydroxyphenyl)methylidene]amino}heptylidene)amino]butylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2h-quinolin-1-ium)