NP-MRD: Showing NP-Card for methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,4s,5s,6s)-4-hydroxy-5-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate (NP0229977)

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Record Information

Version

2.0

Created at

2022-09-06 10:16:13 UTC

Updated at

2022-09-06 10:16:14 UTC

NP-MRD ID

NP0229977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,4s,5s,6s)-4-hydroxy-5-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate

Description

Auramycin E belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,4s,5s,6s)-4-hydroxy-5-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate is found in Streptomyces galilaeus. Based on a literature review very few articles have been published on Auramycin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062212162D          

 57 63  0  0  1  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5403    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    1.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 28  1  1  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  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 23 39  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 15 42  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  6  0  0  0
  9 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 49 55  1  0  0  0  0
 55 56  1  0  0  0  0
  8 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  END

     RDKit          3D

110116  0  0  0  0  0  0  0  0999 V2000
   -5.3035    0.5914    5.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254    0.1161    3.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -1.2006    3.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148   -2.0215    4.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -1.6650    2.3709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6427   -1.4027    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   -0.7538    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5588   -0.5154    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0900   -0.8768   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401   -1.5297   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   -1.8956   -2.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219   -1.7914   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -2.5054   -0.0260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7400   -1.7143    0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -1.5507   -0.7992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7840   -0.0567   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    0.6026    0.0827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3408    1.9694    0.2100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    2.0922    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    2.6829   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    0.1580   -0.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9137    0.5833   -1.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    1.1533   -1.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2288    0.6110   -2.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    1.7071   -2.4850 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2869    1.0873   -3.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    2.4145   -1.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3170    1.5329   -0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197    1.9547   -0.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0274    1.9642    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4385    0.6020    1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4844    0.0578    0.8048 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9318   -1.1718    1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -0.0408   -0.5358 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7193   -0.6942   -1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    1.2300   -0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934    3.0172   -0.5941 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4523    2.7037    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    2.5516   -1.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -1.3623    0.1058 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7233   -1.9323   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -2.0555   -0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -3.5681    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578   -3.0767    2.3636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4805   -3.9875    2.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -3.1813    3.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112   -0.6222   -2.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181   -0.9836   -3.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1127    0.0578   -2.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8128    0.3183   -3.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2879   -0.0709   -4.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0453    0.9718   -3.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5295    1.3407   -2.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8158    1.0732   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5881    0.4238   -1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8552    0.1602    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2856    0.4909    1.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3516    0.2442    5.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371    0.2671    5.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3433    1.7039    5.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -1.0292    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721   -0.4658    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955   -2.3394   -2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -2.9908   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -2.0523   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    0.1380   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    0.3397   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.0468    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    3.0529    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    2.1302   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    1.2710    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    2.0687   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    3.2211   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    3.5111   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    0.5130    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    0.9244   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -0.1527   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    0.1178   -2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    2.3901   -3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    0.6789   -3.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014    3.2286   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014    2.9922   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8449    2.6775    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1678    2.2817    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112   -0.1076    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9449    0.7487    2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3481    0.7474    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113   -1.9153    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710   -0.6610   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7511   -0.3495   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304   -1.8104   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3263   -0.4885   -2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    4.1215   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100    2.6440    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    1.7182    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9451    3.5198    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -1.5374    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53109  1  0
 54110  1  0
M  END


  Mrv1652309062212162D          

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    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
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  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  6  0  0  0
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 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
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 29 28  1  1  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  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 23 39  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 15 42  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  6  0  0  0
  9 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 49 55  1  0  0  0  0
 55 56  1  0  0  0  0
  8 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0229977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H]1C2=CC3=C(C(O)=C2[C@H](C[C@@]1(C)O)O[C@H]1C[C@@H](C(O[C@H]2C[C@H](O)[C@H](O[C@H]4CC[C@@H](O)[C@H](C)O4)[C@H](C)O2)[C@H](C)O1)N(C)C)C(=O)C1=C(O)C=CC=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H53NO15/c1-17-24(43)11-12-28(52-17)56-39-19(3)54-30(15-26(39)45)57-38-18(2)53-29(14-23(38)42(5)6)55-27-16-41(4,50)34(40(49)51-7)21-13-22-33(37(48)32(21)27)36(47)31-20(35(22)46)9-8-10-25(31)44/h8-10,13,17-19,23-24,26-30,34,38-39,43-45,48,50H,11-12,14-16H2,1-7H3/t17-,18-,19-,23-,24+,26-,27-,28-,29-,30-,34-,38?,39+,41+/m0/s1

> <INCHI_KEY>
WGLYNEPBFANBDP-AXVDPITDSA-N

> <FORMULA>
C41H53NO15

> <MOLECULAR_WEIGHT>
799.867

> <EXACT_MASS>
799.341520011

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
83.53161366973852

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,4S)-4-{[(2R,4S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <JCHEM_LOGP>
3.041248852434919

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.101093751227967

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.469200795581773

> <JCHEM_PKA_STRONGEST_BASIC>
8.639240898941859

> <JCHEM_POLAR_SURFACE_AREA>
220.20999999999998

> <JCHEM_REFRACTIVITY>
200.23920000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,4S)-4-{[(2R,4S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.208   1.594   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.486   2.846   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   44                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   56                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13                                                  
CONECT   13   12   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   42                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22   40                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   27   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   23                                                       
CONECT   40   21   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   15                                                       
CONECT   43   13   44                                                       
CONECT   44   43    5   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    9   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   55                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   49   56                                                  
CONECT   56   55    8   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₃NO₁₅

Average Mass

799.8670 Da

Monoisotopic Mass

799.34152 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1C2=CC3=C(C(O)=C2[C@H](C[C@@]1(C)O)O[C@H]1C[C@@H](C(O[C@H]2C[C@H](O)[C@H](O[C@H]4CC[C@@H](O)[C@H](C)O4)[C@H](C)O2)[C@H](C)O1)N(C)C)C(=O)C1=C(O)C=CC=C1C3=O

InChI Identifier

InChI=1S/C41H53NO15/c1-17-24(43)11-12-28(52-17)56-39-19(3)54-30(15-26(39)45)57-38-18(2)53-29(14-23(38)42(5)6)55-27-16-41(4,50)34(40(49)51-7)21-13-22-33(37(48)32(21)27)36(47)31-20(35(22)46)9-8-10-25(31)44/h8-10,13,17-19,23-24,26-30,34,38-39,43-45,48,50H,11-12,14-16H2,1-7H3/t17-,18-,19-,23-,24+,26-,27-,28-,29-,30-,34-,38?,39+,41+/m0/s1

InChI Key

WGLYNEPBFANBDP-AXVDPITDSA-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
Streptomyces galilaeus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Anthracyclines

Sub Class

Not Available

Direct Parent

Anthracyclines

Alternative Parents

Substituents

Anthracyclinone-skeleton
Anthracycline
Tetracenequinone
Aminoglycoside core
Anthracene carboxylic acid or derivatives
Anthracene carboxylic acid
1,4-anthraquinone
9,10-anthraquinone
Anthracene
1-naphthalenecarboxylic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Tetralin
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Amino saccharide
Benzenoid
Oxane
Vinylogous acid
Methyl ester
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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

C00018455

Chemspider ID

152070

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

174333

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,4s,5s,6s)-4-hydroxy-5-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate (NP0229977)

MOL for NP0229977 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,4s,5s,6s)-4-hydroxy-5-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D MOL for NP0229977 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,4s,5s,6s)-4-hydroxy-5-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D SDF for NP0229977 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,4s,5s,6s)-4-hydroxy-5-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D-SDF for NP0229977 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,4s,5s,6s)-4-hydroxy-5-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

PDB for NP0229977 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,4s,5s,6s)-4-hydroxy-5-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D PDB for NP0229977 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,4s,5s,6s)-4-hydroxy-5-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

SMILES for NP0229977 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,4s,5s,6s)-4-hydroxy-5-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

INCHI for NP0229977 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,4s,5s,6s)-4-hydroxy-5-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

Structure for NP0229977 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,4s,5s,6s)-4-hydroxy-5-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D Structure for NP0229977 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,4s,5s,6s)-4-hydroxy-5-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)