NP-MRD: Showing NP-Card for 2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxotetracen-1-yl]amino}ethoxy(2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy)phosphinic acid (NP0146284)

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Record Information

Version

2.0

Created at

2022-09-02 01:39:12 UTC

Updated at

2022-09-02 01:39:12 UTC

NP-MRD ID

NP0146284

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxotetracen-1-yl]amino}ethoxy(2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy)phosphinic acid

Description

Kyanomycin belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. 2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxotetracen-1-yl]amino}ethoxy(2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy)phosphinic acid was first documented in 2000 (PMID: 10757705). Based on a literature review very few articles have been published on Kyanomycin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309022203392D          

 82 85  0  0  0  0            999 V2000
    4.2868  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -18.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -20.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -21.4500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.8302  -21.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1802  -21.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -22.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -23.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -27.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -27.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -27.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -27.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -28.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -27.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4341  -23.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -23.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2920  -23.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5775  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -27.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -18.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657  -18.9750    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 33 50  2  0  0  0  0
 43 50  1  0  0  0  0
 47 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
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 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 53 59  1  0  0  0  0
 59 60  1  0  0  0  0
 46 60  1  0  0  0  0
 60 61  2  0  0  0  0
 23 62  1  0  0  0  0
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 63 64  2  0  0  0  0
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 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
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 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
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 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
M  END


  Mrv1652309022203392D          

 82 85  0  0  0  0            999 V2000
    4.2868  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -18.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -20.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -21.4500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.8302  -21.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1802  -21.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -22.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -23.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -27.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -27.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -27.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -27.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -28.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -27.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -23.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -23.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -23.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -27.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -18.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657  -18.9750    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 33 50  2  0  0  0  0
 43 50  1  0  0  0  0
 47 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 53 59  1  0  0  0  0
 59 60  1  0  0  0  0
 46 60  1  0  0  0  0
 60 61  2  0  0  0  0
 23 62  1  0  0  0  0
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 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146284

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCNC1=C2C(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C(O)C2=C(C(=O)OC)C(CC)=C1)OC(=O)C(O)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C64H98NO16P/c1-5-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-40-52(68)78-44-47(81-63(73)51(67)38-34-32-30-28-26-24-21-19-17-15-13-11-9-6-2)45-80-82(75,76)79-42-41-65-49-43-46(7-3)53(64(74)77-4)56-55(49)61(71)58-57(62(56)72)59(69)48-37-36-39-50(66)54(48)60(58)70/h36-37,39,43,47,51,65-67,71-72H,5-35,38,40-42,44-45H2,1-4H3,(H,75,76)

> <INCHI_KEY>
VFMUTABVXMDTSG-UHFFFAOYSA-N

> <FORMULA>
C64H98NO16P

> <MOLECULAR_WEIGHT>
1168.453

> <EXACT_MASS>
1167.662323078

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
137.51431667413598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxo-6,11-dihydrotetracen-1-yl]amino}ethoxy)({2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy})phosphinic acid

> <ALOGPS_LOGP>
8.93

> <JCHEM_LOGP>
18.415965586550143

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.614101895536569

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.020064033148047

> <JCHEM_PKA_STRONGEST_BASIC>
1.225902459892798

> <JCHEM_POLAR_SURFACE_AREA>
261.74999999999994

> <JCHEM_REFRACTIVITY>
320.9874999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxotetracen-1-yl]amino}ethoxy(2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002 -35.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -36.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -35.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -36.190   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -35.420   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -36.190   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004 -35.420   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -36.190   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672 -35.420   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -36.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339 -35.420   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673 -36.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006 -35.420   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340 -36.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674 -35.420   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.007 -36.190   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.341 -35.420   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.675 -36.190   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.008 -35.420   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      32.008 -33.880   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      33.342 -36.190   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      34.676 -35.420   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.009 -36.190   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.009 -37.730   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      37.343 -38.500   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      37.343 -40.040   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      38.883 -40.040   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      35.803 -40.040   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      37.343 -41.580   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      36.009 -42.350   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.009 -43.890   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      37.343 -44.660   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      37.343 -46.200   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.009 -46.970   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.009 -48.510   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.676 -49.280   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.676 -50.820   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.343 -49.280   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.343 -50.820   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      36.009 -51.590   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      38.677 -51.590   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      38.677 -53.130   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.677 -48.510   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.010 -49.280   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      40.010 -50.820   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      41.344 -48.510   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      41.344 -46.970   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      40.010 -46.200   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      40.010 -44.660   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      38.677 -46.970   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      42.678 -46.200   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      42.678 -44.660   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      44.011 -46.970   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      45.345 -46.200   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      45.345 -44.660   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      46.679 -46.970   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      46.679 -48.510   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      45.345 -49.280   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      44.011 -48.510   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      42.678 -49.280   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      42.678 -50.820   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      37.343 -35.420   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      38.677 -36.190   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      38.677 -37.730   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      40.010 -35.420   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      40.010 -33.880   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      41.344 -36.190   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      42.678 -35.420   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      44.011 -36.190   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      45.345 -35.420   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      46.679 -36.190   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      48.012 -35.420   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      49.346 -36.190   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      50.680 -35.420   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      52.013 -36.190   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      53.347 -35.420   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      54.681 -36.190   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      56.015 -35.420   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      57.348 -36.190   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      58.682 -35.420   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      60.016 -36.190   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      61.349 -35.420   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   62                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   50                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38   44   50                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   60                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   33   43                                                  
CONECT   51   47   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   59                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   53   60                                                  
CONECT   60   59   46   61                                                  
CONECT   61   60                                                            
CONECT   62   23   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₄H₉₈NO₁₆P

Average Mass

1168.4530 Da

Monoisotopic Mass

1167.66232 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCNC1=C2C(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C(O)C2=C(C(=O)OC)C(CC)=C1)OC(=O)C(O)CCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C64H98NO16P/c1-5-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-40-52(68)78-44-47(81-63(73)51(67)38-34-32-30-28-26-24-21-19-17-15-13-11-9-6-2)45-80-82(75,76)79-42-41-65-49-43-46(7-3)53(64(74)77-4)56-55(49)61(71)58-57(62(56)72)59(69)48-37-36-39-50(66)54(48)60(58)70/h36-37,39,43,47,51,65-67,71-72H,5-35,38,40-42,44-45H2,1-4H3,(H,75,76)

InChI Key

VFMUTABVXMDTSG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
Anthracene carboxylic acid
Anthracene carboxylic acid or derivatives
9,10-anthraquinone
1,4-anthraquinone
1-naphthalenecarboxylic acid or derivatives
1-naphthol
Aminobenzoic acid or derivatives
Monosaccharide phosphate
Glycerophospholipid
Tricarboxylic acid or derivatives
Hydroquinone
Phosphoethanolamine
Aryl ketone
Dialkyl phosphate
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
Fatty acyl
Alkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Methyl ester
Vinylogous acid
Amino acid or derivatives
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Secondary amine
Carboxylic acid derivative
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	8.93	ALOGPS
logS	-6.8	ALOGPS

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

78435583

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583956

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pfefferle CM, Breinholt J, Olsen CE, Kroppenstedt RM, Wellington EM, Gurtler H, Fiedler HP: Kyanomycin, a complex of unusual anthracycline-phospholipid hybrids from Nonomuria species. J Nat Prod. 2000 Mar;63(3):295-8. doi: 10.1021/np9904408. [PubMed:10757705 ]
LOTUS database [Link]

Showing NP-Card for 2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxotetracen-1-yl]amino}ethoxy(2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy)phosphinic acid (NP0146284)

MOL for NP0146284 (2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxotetracen-1-yl]amino}ethoxy(2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy)phosphinic acid)

3D MOL for NP0146284 (2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxotetracen-1-yl]amino}ethoxy(2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy)phosphinic acid)

3D SDF for NP0146284 (2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxotetracen-1-yl]amino}ethoxy(2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy)phosphinic acid)

3D-SDF for NP0146284 (2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxotetracen-1-yl]amino}ethoxy(2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy)phosphinic acid)

PDB for NP0146284 (2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxotetracen-1-yl]amino}ethoxy(2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy)phosphinic acid)

3D PDB for NP0146284 (2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxotetracen-1-yl]amino}ethoxy(2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy)phosphinic acid)

SMILES for NP0146284 (2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxotetracen-1-yl]amino}ethoxy(2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy)phosphinic acid)

INCHI for NP0146284 (2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxotetracen-1-yl]amino}ethoxy(2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy)phosphinic acid)

Structure for NP0146284 (2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxotetracen-1-yl]amino}ethoxy(2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy)phosphinic acid)

3D Structure for NP0146284 (2-{[3-ethyl-5,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxotetracen-1-yl]amino}ethoxy(2-[(2-hydroxyoctadecanoyl)oxy]-3-(nonadecanoyloxy)propoxy)phosphinic acid)