NP-MRD: Showing NP-Card for methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,5s,6s)-5-{[(2s,5s,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 (NP0329063)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 13:05:39 UTC

Updated at

2022-09-12 13:05:39 UTC

NP-MRD ID

NP0329063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,5s,6s)-5-{[(2s,5s,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 G 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,5s,6s)-5-{[(2s,5s,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. methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,5s,6s)-5-{[(2s,5s,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 was first documented in 1982 (PMID: 7186414). Based on a literature review very few articles have been published on Auramycin G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122215052D          

 56 62  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  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  2  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  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 23 38  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 15 41  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  6  0  0  0
  9 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
  8 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END

     RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
   -6.1936   -0.4334   -6.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    0.1517   -5.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435   -0.0472   -3.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8429   -0.7406   -3.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    0.5500   -2.6482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5084    0.2703   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068   -0.5644   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8100   -0.7406    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1056   -0.0730    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908    0.7762    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    1.4807    1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956    0.9456   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    1.8385   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6131    1.0163   -1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    1.2414   -0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2202    0.0451    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    0.1419    1.0913 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4583    1.4683    1.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    1.6706    2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    1.8145    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289   -0.1678   -0.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3670    0.0833   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -1.0174   -0.1458 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0196   -0.8545   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658   -1.5148   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233   -0.5624   -0.0847 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3004   -0.9522    0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786   -0.0531   -0.2477 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1344    0.5084    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.1362    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9675   -0.9493   -0.1189 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6080   -0.4115   -1.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7528   -1.6980   -0.6198 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1008   -2.8249   -1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9525   -0.7293   -1.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -0.4673    1.0734 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7254   -0.7395    2.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -1.2880    0.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    0.5935   -1.3082 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4369    1.2050   -2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    1.6456   -0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150    2.6474   -1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099    2.0835   -2.7814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4545    2.5321   -2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9439    2.4774   -4.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4598   -0.2927    2.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8461    0.2931    3.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5364   -1.1958    3.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8440   -1.3791    4.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355   -0.7081    5.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8557   -2.2281    5.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5474   -2.8859    4.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2516   -2.7125    2.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2292   -1.8542    2.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8880   -1.6463    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5309   -2.2549    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6551   -1.2094   -6.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3853    0.3888   -6.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2017   -0.7626   -5.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    0.2093   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1076   -1.1307   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    1.5423    2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    2.5059    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    2.0826    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -0.9130    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.0480    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -0.5885    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.8117    3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    2.5381    2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    1.8922    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    2.6470    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    2.2520    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    0.9723    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -1.2462   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -1.9396   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496   -1.3285   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    0.2275   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   -2.5005   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -1.5605   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    0.4103   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7148    0.7578   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0327    1.6339    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7022    0.1936    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1929    1.0408    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284   -0.1544    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7083   -1.6540    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2964    0.5339   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837   -2.0335    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1301   -3.1631   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9883   -2.5224   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4001   -3.7037   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    0.5841    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895    0.1213    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100   -0.7149    3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -1.7032    2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -0.1289   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    1.7491   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    0.5059   -2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    2.0009   -2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    2.7130   -2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    3.6887   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4093    2.7858   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888    3.4105   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2090    1.7045   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270    3.3553   -4.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3525   -0.8346    6.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1041   -2.3774    6.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3427   -3.5540    4.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7754   -3.2130    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 26 36  1  0
 36 37  1  0
 36 38  1  0
 21 39  1  0
 39 40  1  0
 39 41  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  9 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 43  5  1  0
 41 15  1  0
 54 48  1  0
 12  6  1  0
 38 23  1  0
 55  8  1  0
 35 28  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  5 60  1  1
  7 61  1  0
 11 62  1  0
 13 63  1  1
 42100  1  0
 42101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
 45105  1  0
 15 64  1  1
 16 65  1  0
 16 66  1  0
 17 67  1  1
 21 74  1  6
 23 75  1  6
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  6
 28 81  1  6
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  1
 32 87  1  0
 33 88  1  1
 34 89  1  0
 34 90  1  0
 34 91  1  0
 36 92  1  1
 37 93  1  0
 37 94  1  0
 37 95  1  0
 39 96  1  6
 40 97  1  0
 40 98  1  0
 40 99  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 50106  1  0
 51107  1  0
 52108  1  0
 53109  1  0
M  END


  Mrv1652309122215052D          

 56 62  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  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  2  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  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 23 38  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 15 41  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  6  0  0  0
  9 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
  8 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0329063

> <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]2CC[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/C41H53NO14/c1-18-25(43)11-13-29(51-18)54-27-12-14-30(52-19(27)2)56-39-20(3)53-31(16-24(39)42(5)6)55-28-17-41(4,49)35(40(48)50-7)22-15-23-34(38(47)33(22)28)37(46)32-21(36(23)45)9-8-10-26(32)44/h8-10,15,18-20,24-25,27-31,35,39,43-44,47,49H,11-14,16-17H2,1-7H3/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39?,41+/m0/s1

> <INCHI_KEY>
BZIVYVVGTVHFSZ-OAFXGJGYSA-N

> <FORMULA>
C41H53NO14

> <MOLECULAR_WEIGHT>
783.868

> <EXACT_MASS>
783.346605391

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
82.74426758321187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,4S)-4-{[(2R,4S,6S)-4-(dimethylamino)-5-{[(2S,5S,6S)-5-{[(2S,5S,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>
3.7499017687050387

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.10109450792019

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.469201044655266

> <JCHEM_PKA_STRONGEST_BASIC>
8.639242794116994

> <JCHEM_POLAR_SURFACE_AREA>
199.98

> <JCHEM_REFRACTIVITY>
199.44530000000003

> <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,5S,6S)-5-{[(2S,5S,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                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       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  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.208   1.594   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.486   2.846   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   56  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   43                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   55                                                  
CONECT    9    8   10   46                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13                                                  
CONECT   13   12   14   42                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   41                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28                                                       
CONECT   36   26   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   23                                                       
CONECT   39   21   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   15                                                       
CONECT   42   13   43                                                       
CONECT   43   42    5   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46    9   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   54                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   48   55                                                  
CONECT   55   54    8   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₃NO₁₄

Average Mass

783.8680 Da

Monoisotopic Mass

783.34661 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]2CC[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/C41H53NO14/c1-18-25(43)11-13-29(51-18)54-27-12-14-30(52-19(27)2)56-39-20(3)53-31(16-24(39)42(5)6)55-28-17-41(4,49)35(40(48)50-7)22-15-23-34(38(47)33(22)28)37(46)32-21(36(23)45)9-8-10-26(32)44/h8-10,15,18-20,24-25,27-31,35,39,43-44,47,49H,11-14,16-17H2,1-7H3/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39?,41+/m0/s1

InChI Key

BZIVYVVGTVHFSZ-OAFXGJGYSA-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
Aminoglycoside core
Tetracenequinone
Anthracene carboxylic acid
Anthracene carboxylic acid or derivatives
1,4-anthraquinone
9,10-anthraquinone
Anthracene
1-naphthalenecarboxylic acid or derivatives
O-glycosyl compound
Glycosyl compound
Tetralin
Aryl ketone
Amino saccharide
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Benzenoid
Monosaccharide
Vinylogous acid
Methyl ester
Tertiary alcohol
Secondary alcohol
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid ester
Ketone
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Carbonyl group
Aldehyde
Organic nitrogen compound
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
logP	3.75	ChemAxon
pKa (Strongest Acidic)	7.47	ChemAxon
pKa (Strongest Basic)	8.64	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018457

Chemspider ID

152071

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

174334

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hoshino T, Tazoe M, Nomura S, Fujiwara A: New anthracycline antibiotics, auramycins and sulfurmycins. II. Isolation and characterization of 10 minor components (C approximately G). J Antibiot (Tokyo). 1982 Oct;35(10):1271-9. doi: 10.7164/antibiotics.35.1271. [PubMed:7186414 ]
LOTUS database [Link]

Showing NP-Card for methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,5s,6s)-5-{[(2s,5s,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 (NP0329063)

MOL for NP0329063 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,5s,6s)-5-{[(2s,5s,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 NP0329063 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,5s,6s)-5-{[(2s,5s,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 NP0329063 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,5s,6s)-5-{[(2s,5s,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 NP0329063 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,5s,6s)-5-{[(2s,5s,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 NP0329063 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,5s,6s)-5-{[(2s,5s,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 NP0329063 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,5s,6s)-5-{[(2s,5s,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 NP0329063 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,5s,6s)-5-{[(2s,5s,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 NP0329063 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,5s,6s)-5-{[(2s,5s,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 NP0329063 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,5s,6s)-5-{[(2s,5s,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 NP0329063 (methyl (1r,2r,4s)-4-{[(2r,4s,6s)-4-(dimethylamino)-5-{[(2s,5s,6s)-5-{[(2s,5s,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)