NP-MRD: Showing NP-Card for Betaclamycin B (NP0061676)

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Record Information

Version

2.0

Created at

2022-04-28 06:25:10 UTC

Updated at

2022-04-28 06:25:10 UTC

NP-MRD ID

NP0061676

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Betaclamycin B

Description

(7R,8S,10R)-10-{[(2S,4R,5S,6R)-5-{[(1S,3R,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,7,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione 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. Betaclamycin B is found in Streptomyces galilaeus and Streptomyces galilaeus 2HK-0134. Based on a literature review very few articles have been published on (7R,8S,10R)-10-{[(2S,4R,5S,6R)-5-{[(1S,3R,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,7,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208252D          

 56 63  0  0  1  0            999 V2000
    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  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  1  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
    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  2  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  2  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
    7.1447   -2.4750    0.0000 C   0  0  1  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
    5.7158   -2.4750    0.0000 O   0  0  0  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
    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
    7.8592   -5.3625    0.0000 C   0  0  2  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
    7.1447   -4.1250    0.0000 O   0  0  0  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
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  1  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
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  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
    3.5724   -0.4125    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
    2.8579    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
    3.5724    2.0625    0.0000 O   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
    1.4289    0.8250    0.0000 C   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
    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
    0.7145   -0.4125    0.0000 C   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
    0.7145   -1.2375    0.0000 O   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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403    0.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656    2.2531    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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  6  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
  8 13  1  0  0  0  0
 12 14  1  1  0  0  0
 11 15  1  6  0  0  0
 16 15  1  1  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  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  1  0  0  0
 19 23  1  1  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 18 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 30 32  1  1  0  0  0
 10 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  2  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 43 50  1  0  0  0  0
 47 51  1  0  0  0  0
 36 52  1  0  0  0  0
  3 53  1  1  0  0  0
  2 54  1  1  0  0  0
  2 55  1  6  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

105112  0  0  0  0  0  0  0  0999 V2000
    1.7058    4.4900    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    4.8736    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    3.7307    0.8784 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0855    4.1379    0.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    3.2376   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    1.7198   -0.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3612    1.2839   -1.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    0.6965   -1.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9891   -0.7080   -1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -1.1863   -1.4202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3871   -2.4436   -0.7050 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.5240   -1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -2.3890    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -0.1506   -0.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5562   -0.5190   -0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -0.6447    0.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2739    0.3656    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5505   -0.1375    1.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5673    0.6910    0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8317    0.3110    0.9743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7862    0.9850   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1501    0.4433    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0856    1.0158   -0.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3378   -0.7934    0.9378 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6021   -1.5077    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2591   -1.6287    0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443   -1.1566    1.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0740   -1.7814    0.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6095    2.2821   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    1.4654   -1.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9222    0.1698   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716   -0.3372   -2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -0.3255   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    0.1142    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155    1.0776    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374    1.5327    2.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    1.5709    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    2.5987    1.8578 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7915    3.0476    2.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764   -0.4468    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468   -0.1051    2.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578   -1.4476    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8758   -1.9936    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6786    5.1916    2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    5.7678    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487    5.0992    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365    3.5678   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    3.6718   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    1.4345    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291    0.7070   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -0.6520   -2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -1.3704   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -1.3942   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -3.5830   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -4.4687   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -3.3887   -2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -2.9582    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -1.3771    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -2.9413    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -0.0362    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9282    1.2148    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8338    2.0671    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3983    0.9051   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4260   -0.5560    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8119   -1.4521    2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734   -2.1067    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923   -3.4057    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575   -3.2155   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542   -1.5710   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7613    1.0577   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    2.0628    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    3.2322   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    2.4614   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -0.1824   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297    1.3640    3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    2.1917    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    2.7407    3.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925   -1.6445    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4743   -3.3173    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5021   -4.1294   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617   -3.9741   -3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
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  6  7  1  0
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 10 14  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
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 22 24  1  0
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 29 30  1  0
 30 31  1  0
 30 32  1  0
 14 33  1  0
 33 34  1  0
 33 35  1  0
 10 11  1  0
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 11 13  1  0
  6 36  1  0
 36 43  2  0
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 43 41  1  0
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 48 54  2  0
 54 52  1  0
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 55 39  1  0
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 44  3  1  0
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  6 65  1  1
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  9 68  1  0
 10 69  1  6
 14 76  1  1
 16 77  1  1
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 18 80  1  1
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 24 84  1  1
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 27 88  1  1
 29 89  1  1
 30 90  1  1
 31 91  1  0
 31 92  1  0
 31 93  1  0
 33 94  1  6
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 12 70  1  0
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 44100  1  1
 45101  1  0
 42 99  1  0
 53105  1  0
 51104  1  0
 50103  1  0
 49102  1  0
 38 98  1  0
M  END


  Mrv1652304282208252D          

 56 63  0  0  1  0            999 V2000
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    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -6.1875    0.0000 C   0  0  1  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
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   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  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
    3.5724   -0.4125    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
    2.8579    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
    3.5724    2.0625    0.0000 O   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
    1.4289    0.8250    0.0000 C   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
    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
    0.7145   -0.4125    0.0000 C   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
    0.7145   -1.2375    0.0000 O   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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403    0.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656    2.2531    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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  6  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
  8 13  1  0  0  0  0
 12 14  1  1  0  0  0
 11 15  1  6  0  0  0
 16 15  1  1  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  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  1  0  0  0
 19 23  1  1  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 18 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 30 32  1  1  0  0  0
 10 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  2  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 43 50  1  0  0  0  0
 47 51  1  0  0  0  0
 36 52  1  0  0  0  0
  3 53  1  1  0  0  0
  2 54  1  1  0  0  0
  2 55  1  6  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H]([C@H](O[C@H]3C[C@H]4O[C@H]5CC(=O)[C@@H](C)O[C@H]5O[C@H]4[C@@H](C)O3)[C@@H](C)O2)N(C)C)C2=C([C@H]1O)C(O)=C1C(=O)C3=C(C(O)=CC=C3)C(=O)C1=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C40H49NO15/c1-7-40(49)14-24(28-31(38(40)48)35(47)29-30(34(28)46)33(45)27-18(32(29)44)9-8-10-20(27)42)54-25-11-19(41(5)6)36(16(3)50-25)55-26-13-22-37(17(4)51-26)56-39-23(53-22)12-21(43)15(2)52-39/h8-10,15-17,19,22-26,36-39,42,46-49H,7,11-14H2,1-6H3/t15-,16-,17-,19-,22-,23+,24-,25-,26+,36-,37+,38-,39+,40+/m1/s1

> <INCHI_KEY>
GOYNNCPGHOBFCK-BQMMFQMRSA-N

> <FORMULA>
C40H49NO15

> <MOLECULAR_WEIGHT>
783.824

> <EXACT_MASS>
783.310219882

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
80.23853405211645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,8S,10R)-10-{[(2S,4R,5S,6R)-5-{[(1S,3R,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,7,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
4.528918225345907

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.703004514736254

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.213501200866224

> <JCHEM_PKA_STRONGEST_BASIC>
7.709343593588718

> <JCHEM_POLAR_SURFACE_AREA>
220.20999999999998

> <JCHEM_REFRACTIVITY>
193.78620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,8S,10R)-10-{[(2S,4R,5S,6R)-5-{[(1S,3R,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,7,8,11-pentahydroxy-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338 -11.550   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      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334   2.310   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  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.208   1.594   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.486   2.846   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.763   4.206   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   54   55                                             
CONECT    3    2    4   53                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6   36                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   18                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   24                                                       
CONECT   32   30                                                            
CONECT   33   10   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    5   37   52                                                  
CONECT   37   36   38   45                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38    4   40                                                  
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   50                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   37   46                                                  
CONECT   46   45                                                            
CONECT   47   44   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   43                                                       
CONECT   51   47                                                            
CONECT   52   36                                                            
CONECT   53    3                                                            
CONECT   54    2                                                            
CONECT   55    2   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₉NO₁₅

Average Mass

783.8240 Da

Monoisotopic Mass

783.31022 Da

IUPAC Name

(7R,8S,10R)-10-{[(2S,4R,5S,6R)-5-{[(1S,3R,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,7,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H]([C@H](O[C@H]3C[C@H]4O[C@H]5CC(=O)[C@@H](C)O[C@H]5O[C@H]4[C@@H](C)O3)[C@@H](C)O2)N(C)C)C2=C([C@H]1O)C(O)=C1C(=O)C3=C(C(O)=CC=C3)C(=O)C1=C2O

InChI Identifier

InChI=1S/C40H49NO15/c1-7-40(49)14-24(28-31(38(40)48)35(47)29-30(34(28)46)33(45)27-18(32(29)44)9-8-10-20(27)42)54-25-11-19(41(5)6)36(16(3)50-25)55-26-13-22-37(17(4)51-26)56-39-23(53-22)12-21(43)15(2)52-39/h8-10,15-17,19,22-26,36-39,42,46-49H,7,11-14H2,1-6H3/t15-,16-,17-,19-,22-,23+,24-,25-,26+,36-,37+,38-,39+,40+/m1/s1

InChI Key

GOYNNCPGHOBFCK-BQMMFQMRSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces galilaeus 2HK-0134	Bacteria	KNApSAcK

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
1,4-anthraquinone
9,10-anthraquinone
Anthracene
O-glycosyl compound
Glycosyl compound
Disaccharide
Tetralin
Pyranodioxin
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Amino saccharide
Benzenoid
Oxane
Para-dioxane
Vinylogous acid
Tertiary alcohol
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
1,2-diol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
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
logP	2.56	ALOGPS
logP	4.53	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	7.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	220.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	193.79 m³·mol⁻¹	ChemAxon
Polarizability	80.24 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162986296

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Betaclamycin B (NP0061676)

MOL for NP0061676 (Betaclamycin B)

3D MOL for NP0061676 (Betaclamycin B)

3D SDF for NP0061676 (Betaclamycin B)

3D-SDF for NP0061676 (Betaclamycin B)

PDB for NP0061676 (Betaclamycin B)

3D PDB for NP0061676 (Betaclamycin B)

SMILES for NP0061676 (Betaclamycin B)

INCHI for NP0061676 (Betaclamycin B)

Structure for NP0061676 (Betaclamycin B)

3D Structure for NP0061676 (Betaclamycin B)