NP-MRD: Showing NP-Card for Cinerubin R (NP0005074)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 02:25:32 UTC

Updated at

2021-07-15 16:50:58 UTC

NP-MRD ID

NP0005074

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cinerubin R

Provided By

NPAtlas

Description

Cinerubin R is found in Streptomyces and Streptomyces eurythermus. Cinerubin R was first documented in 1992 (PMID: 1473987). Based on a literature review very few articles have been published on Cinerubin R.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118003D          

109115  0  0  0  0            999 V2000
   -3.2526    2.6140   -2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    1.7089   -3.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5299    0.2858   -3.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4035   -0.2864   -4.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -0.5263   -2.7987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6345   -0.2989   -1.3056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0758   -1.4779   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -1.3141   -0.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1030   -2.3456   -1.1082 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5184   -2.3503   -0.6453 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0055   -3.6204   -0.1628 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9677   -4.5635   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -4.2176    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.2870    0.3779 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0402   -1.6646    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947   -0.8323    0.6896 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6441   -0.1586    1.9346 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1633   -0.1813    1.9201 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6047    0.3396    0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9958    0.3859    0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920    1.6651    0.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1843    1.6313   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.3802   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017    1.1388    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4471    0.9282    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4427    1.1503    1.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3301    1.4692    2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573    1.9850    1.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637   -0.5993   -0.4851 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4344    0.2344   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -1.4705   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -0.9841    1.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5412    0.5283    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -1.5267    0.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.0175   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    0.1386   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2907    0.4477   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293    0.6273    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567    0.5083    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    0.2046    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    0.0735    1.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666    0.7031    2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    0.6071    3.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777    1.0190    3.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    1.1956    4.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    1.0768    5.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2782    1.4903    5.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3408    1.6042    4.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1755    1.4292    2.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2253    1.5376    1.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359    1.1326    2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7369    0.9416    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7182    1.0503    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8947   -0.0685   -3.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0073    0.3844   -3.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    1.3311   -4.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444   -0.2259   -3.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3544    0.1790   -4.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    2.5947   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    2.6114   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    3.6694   -3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    1.7442   -4.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    2.1707   -4.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -0.0306   -5.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.6101   -2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -0.3484   -3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    0.4741   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045   -0.2709   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -2.1157   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -3.3119   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -2.1074   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -4.0467   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -5.0283   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -5.3771   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -3.6577    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -5.1971    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -4.5409    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -0.3342   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277   -0.0229    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274    0.8818    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -0.7513    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5579   -1.2062    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    0.5170    2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371    1.3202    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902    2.4281    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    1.8226   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9761    1.3569   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0349    0.1130    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036    0.8854    3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    1.3118    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2437    2.5819    2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836   -1.1734   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    1.1654   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -0.3654   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149    0.4399   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -1.3790    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    0.7888    1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    0.9135    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    1.0342    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1390    0.5490   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    0.1509    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087    1.2087    6.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4491    1.6350    6.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3411    1.8359    4.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1764    1.7483    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284   -1.2238   -3.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0837    0.7661   -4.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9780    0.9015   -5.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9234   -0.6657   -5.0852 H   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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 36 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 54  3  1  0  0  0  0
 34  8  1  0  0  0  0
 40 35  1  0  0  0  0
 51 44  1  0  0  0  0
 31 16  1  0  0  0  0
 52 38  1  0  0  0  0
 28 21  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  2 62  1  0  0  0  0
  2 63  1  0  0  0  0
  4 64  1  0  0  0  0
  5 65  1  0  0  0  0
  5 66  1  0  0  0  0
  6 67  1  6  0  0  0
  8 68  1  6  0  0  0
  9 69  1  0  0  0  0
  9 70  1  0  0  0  0
 10 71  1  6  0  0  0
 12 72  1  0  0  0  0
 12 73  1  0  0  0  0
 12 74  1  0  0  0  0
 13 75  1  0  0  0  0
 13 76  1  0  0  0  0
 13 77  1  0  0  0  0
 14 78  1  6  0  0  0
 16 79  1  6  0  0  0
 17 80  1  0  0  0  0
 17 81  1  0  0  0  0
 18 82  1  0  0  0  0
 18 83  1  0  0  0  0
 19 84  1  6  0  0  0
 21 85  1  6  0  0  0
 22 86  1  0  0  0  0
 23 87  1  0  0  0  0
 26 88  1  1  0  0  0
 27 89  1  0  0  0  0
 27 90  1  0  0  0  0
 27 91  1  0  0  0  0
 29 92  1  6  0  0  0
 30 93  1  0  0  0  0
 30 94  1  0  0  0  0
 30 95  1  0  0  0  0
 32 96  1  1  0  0  0
 33 97  1  0  0  0  0
 33 98  1  0  0  0  0
 33 99  1  0  0  0  0
 37100  1  0  0  0  0
 41101  1  0  0  0  0
 46102  1  0  0  0  0
 47103  1  0  0  0  0
 48104  1  0  0  0  0
 50105  1  0  0  0  0
 54106  1  1  0  0  0
 58107  1  0  0  0  0
 58108  1  0  0  0  0
 58109  1  0  0  0  0
M  END

     RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
   -3.2526    2.6140   -2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    1.7089   -3.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    0.2858   -3.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4035   -0.2864   -4.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -0.5263   -2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -0.2989   -1.3056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0758   -1.4779   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -1.3141   -0.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1030   -2.3456   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.3503   -0.6453 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0055   -3.6204   -0.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -4.5635   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -4.2176    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.2870    0.3779 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0402   -1.6646    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947   -0.8323    0.6896 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6441   -0.1586    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633   -0.1813    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047    0.3396    0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9958    0.3859    0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920    1.6651    0.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1843    1.6313   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.3802   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017    1.1388    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4471    0.9282    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4427    1.1503    1.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3301    1.4692    2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573    1.9850    1.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637   -0.5993   -0.4851 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4344    0.2344   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -1.4705   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -0.9841    1.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5412    0.5283    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -1.5267    0.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.0175   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    0.1386   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2907    0.4477   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293    0.6273    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567    0.5083    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    0.2046    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    0.0735    1.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666    0.7031    2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    0.6071    3.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777    1.0190    3.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    1.1956    4.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    1.0768    5.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2782    1.4903    5.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3408    1.6042    4.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1755    1.4292    2.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2253    1.5376    1.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359    1.1326    2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7369    0.9416    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7182    1.0503    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8947   -0.0685   -3.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0073    0.3844   -3.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    1.3311   -4.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444   -0.2259   -3.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3544    0.1790   -4.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    2.5947   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    2.6114   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    3.6694   -3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    1.7442   -4.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    2.1707   -4.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -0.0306   -5.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.6101   -2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -0.3484   -3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    0.4741   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045   -0.2709   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -2.1157   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -3.3119   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -2.1074   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -4.0467   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -5.0283   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -5.3771   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -3.6577    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -5.1971    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -4.5409    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -0.3342   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277   -0.0229    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274    0.8818    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -0.7513    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5579   -1.2062    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    0.5170    2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371    1.3202    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902    2.4281    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    1.8226   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9761    1.3569   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0349    0.1130    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036    0.8854    3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    1.3118    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2437    2.5819    2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836   -1.1734   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    1.1654   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -0.3654   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149    0.4399   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -1.3790    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    0.7888    1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    0.9135    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    1.0342    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1390    0.5490   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    0.1509    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087    1.2087    6.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4491    1.6350    6.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3411    1.8359    4.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1764    1.7483    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284   -1.2238   -3.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0837    0.7661   -4.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9780    0.9015   -5.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9234   -0.6657   -5.0852 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 19 29  1  0
 29 30  1  0
 29 31  1  0
 14 32  1  0
 32 33  1  0
 32 34  1  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 39 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 52 53  2  0
 36 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 54  3  1  0
 34  8  1  0
 40 35  1  0
 51 44  1  0
 31 16  1  0
 52 38  1  0
 28 21  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  2 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  6
  8 68  1  6
  9 69  1  0
  9 70  1  0
 10 71  1  6
 12 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  6
 16 79  1  6
 17 80  1  0
 17 81  1  0
 18 82  1  0
 18 83  1  0
 19 84  1  6
 21 85  1  6
 22 86  1  0
 23 87  1  0
 26 88  1  1
 27 89  1  0
 27 90  1  0
 27 91  1  0
 29 92  1  6
 30 93  1  0
 30 94  1  0
 30 95  1  0
 32 96  1  1
 33 97  1  0
 33 98  1  0
 33 99  1  0
 37100  1  0
 41101  1  0
 46102  1  0
 47103  1  0
 48104  1  0
 50105  1  0
 54106  1  1
 58107  1  0
 58108  1  0
 58109  1  0
M  END


  Mrv1652307012118003D          

109115  0  0  0  0            999 V2000
   -3.2526    2.6140   -2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    1.7089   -3.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5299    0.2858   -3.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4035   -0.2864   -4.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -0.5263   -2.7987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6345   -0.2989   -1.3056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0758   -1.4779   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -1.3141   -0.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1030   -2.3456   -1.1082 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5184   -2.3503   -0.6453 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0055   -3.6204   -0.1628 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9677   -4.5635   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -4.2176    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.2870    0.3779 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0402   -1.6646    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947   -0.8323    0.6896 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6441   -0.1586    1.9346 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1633   -0.1813    1.9201 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6047    0.3396    0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9958    0.3859    0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920    1.6651    0.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1843    1.6313   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.3802   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017    1.1388    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4471    0.9282    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4427    1.1503    1.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3301    1.4692    2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573    1.9850    1.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637   -0.5993   -0.4851 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4344    0.2344   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -1.4705   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -0.9841    1.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5412    0.5283    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -1.5267    0.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.0175   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    0.1386   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2907    0.4477   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293    0.6273    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567    0.5083    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    0.2046    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    0.0735    1.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666    0.7031    2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    0.6071    3.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777    1.0190    3.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    1.1956    4.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    1.0768    5.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2782    1.4903    5.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3408    1.6042    4.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1755    1.4292    2.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2253    1.5376    1.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359    1.1326    2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7369    0.9416    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7182    1.0503    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8947   -0.0685   -3.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0073    0.3844   -3.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    1.3311   -4.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444   -0.2259   -3.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3544    0.1790   -4.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    2.5947   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    2.6114   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    3.6694   -3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    1.7442   -4.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    2.1707   -4.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -0.0306   -5.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.6101   -2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -0.3484   -3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    0.4741   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045   -0.2709   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -2.1157   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -3.3119   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -2.1074   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -4.0467   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -5.0283   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -5.3771   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -3.6577    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -5.1971    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -4.5409    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -0.3342   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277   -0.0229    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274    0.8818    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -0.7513    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5579   -1.2062    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    0.5170    2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371    1.3202    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902    2.4281    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    1.8226   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9761    1.3569   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0349    0.1130    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036    0.8854    3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    1.3118    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2437    2.5819    2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836   -1.1734   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    1.1654   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -0.3654   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149    0.4399   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -1.3790    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    0.7888    1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    0.9135    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    1.0342    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1390    0.5490   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    0.1509    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087    1.2087    6.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4491    1.6350    6.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3411    1.8359    4.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1764    1.7483    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284   -1.2238   -3.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0837    0.7661   -4.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9780    0.9015   -5.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9234   -0.6657   -5.0852 H   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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 36 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 54  3  1  0  0  0  0
 34  8  1  0  0  0  0
 40 35  1  0  0  0  0
 51 44  1  0  0  0  0
 31 16  1  0  0  0  0
 52 38  1  0  0  0  0
 28 21  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  2 62  1  0  0  0  0
  2 63  1  0  0  0  0
  4 64  1  0  0  0  0
  5 65  1  0  0  0  0
  5 66  1  0  0  0  0
  6 67  1  6  0  0  0
  8 68  1  6  0  0  0
  9 69  1  0  0  0  0
  9 70  1  0  0  0  0
 10 71  1  6  0  0  0
 12 72  1  0  0  0  0
 12 73  1  0  0  0  0
 12 74  1  0  0  0  0
 13 75  1  0  0  0  0
 13 76  1  0  0  0  0
 13 77  1  0  0  0  0
 14 78  1  6  0  0  0
 16 79  1  6  0  0  0
 17 80  1  0  0  0  0
 17 81  1  0  0  0  0
 18 82  1  0  0  0  0
 18 83  1  0  0  0  0
 19 84  1  6  0  0  0
 21 85  1  6  0  0  0
 22 86  1  0  0  0  0
 23 87  1  0  0  0  0
 26 88  1  1  0  0  0
 27 89  1  0  0  0  0
 27 90  1  0  0  0  0
 27 91  1  0  0  0  0
 29 92  1  6  0  0  0
 30 93  1  0  0  0  0
 30 94  1  0  0  0  0
 30 95  1  0  0  0  0
 32 96  1  1  0  0  0
 33 97  1  0  0  0  0
 33 98  1  0  0  0  0
 33 99  1  0  0  0  0
 37100  1  0  0  0  0
 41101  1  0  0  0  0
 46102  1  0  0  0  0
 47103  1  0  0  0  0
 48104  1  0  0  0  0
 50105  1  0  0  0  0
 54106  1  1  0  0  0
 58107  1  0  0  0  0
 58108  1  0  0  0  0
 58109  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C([H])C4=C(C(O[H])=C3C(=O)C2=C(O[H])C([H])=C1[H])[C@@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C(=O)C([H])=C3[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]4([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H51NO15/c1-8-42(51)17-28(32-21(36(42)41(50)52-7)15-22-33(38(32)48)39(49)35-26(46)10-9-25(45)34(35)37(22)47)57-31-16-23(43(5)6)40(20(4)55-31)58-30-14-12-27(19(3)54-30)56-29-13-11-24(44)18(2)53-29/h9-11,13,15,18-20,23,27-31,36,40,45-46,48,51H,8,12,14,16-17H2,1-7H3/t18-,19+,20-,23+,27-,28+,29-,30+,31-,36+,40-,42-/m1/s1

> <INCHI_KEY>
HIMMZWQWBNOPJH-PUVRDKBCSA-N

> <FORMULA>
C42H51NO15

> <MOLECULAR_WEIGHT>
809.862

> <EXACT_MASS>
809.325869946

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
86.11090880122345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,4S)-4-{[(2S,4S,5S,6R)-4-(dimethylamino)-6-methyl-5-{[(2S,5R,6S)-6-methyl-5-{[(2S,6R)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
5.471510212963911

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.74518917919915

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.497861935315125

> <JCHEM_PKA_STRONGEST_BASIC>
8.192050172372367

> <JCHEM_POLAR_SURFACE_AREA>
217.04999999999998

> <JCHEM_REFRACTIVITY>
205.88170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,4S)-4-{[(2S,4S,5S,6R)-4-(dimethylamino)-6-methyl-5-{[(2S,5R,6S)-6-methyl-5-{[(2S,6R)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
   -3.2526    2.6140   -2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    1.7089   -3.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    0.2858   -3.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4035   -0.2864   -4.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -0.5263   -2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -0.2989   -1.3056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0758   -1.4779   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -1.3141   -0.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1030   -2.3456   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.3503   -0.6453 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0055   -3.6204   -0.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -4.5635   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -4.2176    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.2870    0.3779 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0402   -1.6646    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947   -0.8323    0.6896 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6441   -0.1586    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633   -0.1813    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047    0.3396    0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9958    0.3859    0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920    1.6651    0.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1843    1.6313   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.3802   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017    1.1388    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4471    0.9282    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4427    1.1503    1.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3301    1.4692    2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573    1.9850    1.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637   -0.5993   -0.4851 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4344    0.2344   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -1.4705   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -0.9841    1.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5412    0.5283    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -1.5267    0.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.0175   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    0.1386   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2907    0.4477   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293    0.6273    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567    0.5083    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    0.2046    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    0.0735    1.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666    0.7031    2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    0.6071    3.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777    1.0190    3.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    1.1956    4.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    1.0768    5.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2782    1.4903    5.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3408    1.6042    4.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1755    1.4292    2.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2253    1.5376    1.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359    1.1326    2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7369    0.9416    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7182    1.0503    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8947   -0.0685   -3.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0073    0.3844   -3.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    1.3311   -4.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444   -0.2259   -3.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3544    0.1790   -4.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    2.5947   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    2.6114   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    3.6694   -3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    1.7442   -4.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    2.1707   -4.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -0.0306   -5.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.6101   -2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -0.3484   -3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    0.4741   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045   -0.2709   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -2.1157   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -3.3119   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -2.1074   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -4.0467   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -5.0283   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -5.3771   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -3.6577    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -5.1971    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -4.5409    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -0.3342   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277   -0.0229    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274    0.8818    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -0.7513    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5579   -1.2062    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    0.5170    2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371    1.3202    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902    2.4281    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    1.8226   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9761    1.3569   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0349    0.1130    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036    0.8854    3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    1.3118    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2437    2.5819    2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836   -1.1734   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    1.1654   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -0.3654   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149    0.4399   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -1.3790    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    0.7888    1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    0.9135    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    1.0342    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1390    0.5490   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    0.1509    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087    1.2087    6.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4491    1.6350    6.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3411    1.8359    4.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1764    1.7483    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284   -1.2238   -3.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0837    0.7661   -4.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9780    0.9015   -5.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9234   -0.6657   -5.0852 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 19 29  1  0
 29 30  1  0
 29 31  1  0
 14 32  1  0
 32 33  1  0
 32 34  1  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 39 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 52 53  2  0
 36 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 54  3  1  0
 34  8  1  0
 40 35  1  0
 51 44  1  0
 31 16  1  0
 52 38  1  0
 28 21  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  2 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  6
  8 68  1  6
  9 69  1  0
  9 70  1  0
 10 71  1  6
 12 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  6
 16 79  1  6
 17 80  1  0
 17 81  1  0
 18 82  1  0
 18 83  1  0
 19 84  1  6
 21 85  1  6
 22 86  1  0
 23 87  1  0
 26 88  1  1
 27 89  1  0
 27 90  1  0
 27 91  1  0
 29 92  1  6
 30 93  1  0
 30 94  1  0
 30 95  1  0
 32 96  1  1
 33 97  1  0
 33 98  1  0
 33 99  1  0
 37100  1  0
 41101  1  0
 46102  1  0
 47103  1  0
 48104  1  0
 50105  1  0
 54106  1  1
 58107  1  0
 58108  1  0
 58109  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.253   2.614  -2.617  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.196   1.709  -3.784  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.530   0.286  -3.607  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.404  -0.286  -4.921  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.547  -0.526  -2.799  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.635  -0.299  -1.306  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.076  -1.478  -0.743  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.764  -1.314  -0.355  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.103  -2.346  -1.108  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.518  -2.350  -0.645  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.006  -3.620  -0.163  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.968  -4.564  -1.295  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.216  -4.218   0.872  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.849  -1.287   0.378  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.040  -1.665   0.976  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.095  -0.832   0.690  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.644  -0.159   1.935  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.163  -0.181   1.920  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.605   0.340   0.569  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.996   0.386   0.469  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.492   1.665   0.225  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.184   1.631  -1.097  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.475   1.380  -1.165  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.202   1.139   0.068  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.447   0.928   0.021  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.443   1.150   1.339  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.330   1.469   2.522  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.357   1.985   1.249  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.064  -0.599  -0.485  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.434   0.234  -1.595  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.119  -1.470  -0.013  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.734  -0.984   1.325  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.541   0.528   1.484  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.492  -1.527   0.981  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.972   0.018  -0.842  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.050   0.139  -1.681  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.291   0.448  -1.125  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.429   0.627   0.247  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.357   0.508   1.098  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.126   0.205   0.567  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.026   0.074   1.352  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.567   0.703   2.545  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.628   0.607   3.361  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.878   1.019   3.117  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.042   1.196   4.496  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.965   1.077   5.349  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.278   1.490   5.024  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.341   1.604   4.148  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.175   1.429   2.784  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.225   1.538   1.872  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.936   1.133   2.245  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.737   0.942   0.809  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.718   1.050   0.031  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.895  -0.069  -3.135  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.007   0.384  -3.959  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.886   1.331  -4.764  0.00  0.00           O+0
HETATM   57  O   UNK     0      -7.244  -0.226  -3.877  0.00  0.00           O+0
HETATM   58  C   UNK     0      -8.354   0.179  -4.657  0.00  0.00           C+0
HETATM   59  H   UNK     0      -2.433   2.595  -1.907  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.209   2.611  -2.058  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.220   3.669  -3.049  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.131   1.744  -4.162  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.773   2.171  -4.627  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.144  -0.031  -5.490  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.805  -1.610  -2.976  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.546  -0.348  -3.186  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.837   0.474  -1.102  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.405  -0.271  -0.581  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.062  -2.116  -2.205  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.395  -3.312  -0.968  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.207  -2.107  -1.526  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.615  -4.047  -2.213  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.947  -5.028  -1.473  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.218  -5.377  -1.124  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.224  -3.658   1.804  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.733  -5.197   1.117  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.205  -4.541   0.530  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.107  -0.334  -0.194  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.728  -0.023   0.025  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.327   0.882   2.045  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.297  -0.751   2.805  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.558  -1.206   2.090  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.506   0.517   2.699  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.137   1.320   0.431  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.690   2.428   0.184  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.570   1.823  -1.970  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.976   1.357  -2.147  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.035   0.113   1.478  0.00  0.00           H+0
HETATM   89  H   UNK     0      11.104   0.885   3.421  0.00  0.00           H+0
HETATM   90  H   UNK     0      12.393   1.312   2.212  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.244   2.582   2.706  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.884  -1.173  -0.976  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.966   1.165  -1.210  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.590  -0.365  -2.035  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.115   0.440  -2.423  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.989  -1.379   2.353  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.461   0.789   1.871  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.266   0.914   2.263  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.683   1.034   0.522  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.139   0.549  -1.770  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.890   0.151   2.287  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.109   1.209   6.337  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.449   1.635   6.081  0.00  0.00           H+0
HETATM  104  H   UNK     0     -10.341   1.836   4.510  0.00  0.00           H+0
HETATM  105  H   UNK     0     -11.176   1.748   2.130  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.928  -1.224  -3.255  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.084   0.766  -4.025  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.978   0.902  -5.414  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.923  -0.666  -5.085  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4    5   54                                             
CONECT    4    3   64                                                       
CONECT    5    3    6   65   66                                             
CONECT    6    5    7   35   67                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   34   68                                             
CONECT    9    8   10   69   70                                             
CONECT   10    9   11   14   71                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   72   73   74                                             
CONECT   13   11   75   76   77                                             
CONECT   14   10   15   32   78                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   31   79                                             
CONECT   17   16   18   80   81                                             
CONECT   18   17   19   82   83                                             
CONECT   19   18   20   29   84                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   28   85                                             
CONECT   22   21   23   86                                                  
CONECT   23   22   24   87                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   88                                             
CONECT   27   26   89   90   91                                             
CONECT   28   26   21                                                       
CONECT   29   19   30   31   92                                             
CONECT   30   29   93   94   95                                             
CONECT   31   29   16                                                       
CONECT   32   14   33   34   96                                             
CONECT   33   32   97   98   99                                             
CONECT   34   32    8                                                       
CONECT   35    6   36   40                                                  
CONECT   36   35   37   54                                                  
CONECT   37   36   38  100                                                  
CONECT   38   37   39   52                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41   35                                                  
CONECT   41   40  101                                                       
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   51                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45  102                                                       
CONECT   47   45   48  103                                                  
CONECT   48   47   49  104                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49  105                                                       
CONECT   51   49   52   44                                                  
CONECT   52   51   53   38                                                  
CONECT   53   52                                                            
CONECT   54   36   55    3  106                                             
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57  107  108  109                                             
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   33                                                            
CONECT  100   37                                                            
CONECT  101   41                                                            
CONECT  102   46                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   50                                                            
CONECT  106   54                                                            
CONECT  107   58                                                            
CONECT  108   58                                                            
CONECT  109   58                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  230    0
END

RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
   -3.2526    2.6140   -2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    1.7089   -3.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    0.2858   -3.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4035   -0.2864   -4.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -0.5263   -2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -0.2989   -1.3056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0758   -1.4779   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -1.3141   -0.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1030   -2.3456   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.3503   -0.6453 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0055   -3.6204   -0.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -4.5635   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -4.2176    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.2870    0.3779 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0402   -1.6646    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947   -0.8323    0.6896 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6441   -0.1586    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633   -0.1813    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047    0.3396    0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9958    0.3859    0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920    1.6651    0.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1843    1.6313   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.3802   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017    1.1388    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4471    0.9282    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4427    1.1503    1.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3301    1.4692    2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573    1.9850    1.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637   -0.5993   -0.4851 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4344    0.2344   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -1.4705   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -0.9841    1.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5412    0.5283    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -1.5267    0.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.0175   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    0.1386   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2907    0.4477   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293    0.6273    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567    0.5083    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    0.2046    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    0.0735    1.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666    0.7031    2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    0.6071    3.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777    1.0190    3.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    1.1956    4.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    1.0768    5.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2782    1.4903    5.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3408    1.6042    4.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1755    1.4292    2.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2253    1.5376    1.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359    1.1326    2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7369    0.9416    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7182    1.0503    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8947   -0.0685   -3.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0073    0.3844   -3.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    1.3311   -4.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2444   -0.2259   -3.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3544    0.1790   -4.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    2.5947   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    2.6114   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    3.6694   -3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    1.7442   -4.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    2.1707   -4.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -0.0306   -5.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.6101   -2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -0.3484   -3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    0.4741   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045   -0.2709   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -2.1157   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -3.3119   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -2.1074   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -4.0467   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -5.0283   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -5.3771   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -3.6577    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -5.1971    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -4.5409    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -0.3342   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277   -0.0229    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274    0.8818    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -0.7513    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5579   -1.2062    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    0.5170    2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371    1.3202    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902    2.4281    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    1.8226   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9761    1.3569   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0349    0.1130    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036    0.8854    3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    1.3118    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2437    2.5819    2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836   -1.1734   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    1.1654   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -0.3654   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149    0.4399   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -1.3790    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    0.7888    1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    0.9135    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    1.0342    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1390    0.5490   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    0.1509    2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087    1.2087    6.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4491    1.6350    6.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3411    1.8359    4.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1764    1.7483    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284   -1.2238   -3.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0837    0.7661   -4.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9780    0.9015   -5.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9234   -0.6657   -5.0852 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 19 29  1  0
 29 30  1  0
 29 31  1  0
 14 32  1  0
 32 33  1  0
 32 34  1  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 39 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 52 53  2  0
 36 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 54  3  1  0
 34  8  1  0
 40 35  1  0
 51 44  1  0
 31 16  1  0
 52 38  1  0
 28 21  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  2 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  6
  8 68  1  6
  9 69  1  0
  9 70  1  0
 10 71  1  6
 12 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  6
 16 79  1  6
 17 80  1  0
 17 81  1  0
 18 82  1  0
 18 83  1  0
 19 84  1  6
 21 85  1  6
 22 86  1  0
 23 87  1  0
 26 88  1  1
 27 89  1  0
 27 90  1  0
 27 91  1  0
 29 92  1  6
 30 93  1  0
 30 94  1  0
 30 95  1  0
 32 96  1  1
 33 97  1  0
 33 98  1  0
 33 99  1  0
 37100  1  0
 41101  1  0
 46102  1  0
 47103  1  0
 48104  1  0
 50105  1  0
 54106  1  1
 58107  1  0
 58108  1  0
 58109  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4''-Aculosyl-4'-rhodinosyl-7-rhodosaminyl-epsilon-pyrromycinone	MeSH
Methyl (1R,2R,4S)-4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid	Generator

Chemical Formula

C₄₂H₅₁NO₁₅

Average Mass

809.8620 Da

Monoisotopic Mass

809.32587 Da

IUPAC Name

methyl (1R,2R,4S)-4-{[(2S,4S,5S,6R)-4-(dimethylamino)-6-methyl-5-{[(2S,5R,6S)-6-methyl-5-{[(2S,6R)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Traditional Name

methyl (1R,2R,4S)-4-{[(2S,4S,5S,6R)-4-(dimethylamino)-6-methyl-5-{[(2S,5R,6S)-6-methyl-5-{[(2S,6R)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

CAS Registry Number

Not Available

SMILES

CC[C@@]1(O)C[C@H](OC2CC(C(OC3CCC(OC4OC(C)C(=O)C=C4)C(C)O3)C(C)O2)N(C)C)C2=C(C=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC

InChI Identifier

InChI=1S/C42H51NO15/c1-8-42(51)17-28(32-21(36(42)41(50)52-7)15-22-33(38(32)48)39(49)35-26(46)10-9-25(45)34(35)37(22)47)57-31-16-23(43(5)6)40(20(4)55-31)58-30-14-12-27(19(3)54-30)56-29-13-11-24(44)18(2)53-29/h9-11,13,15,18-20,23,27-31,36,40,45-46,48,51H,8,12,14,16-17H2,1-7H3/t18?,19?,20?,23?,27?,28-,29?,30?,31?,36-,40?,42+/m0/s1

InChI Key

HIMMZWQWBNOPJH-PUVRDKBCSA-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	NPAtlas	1473987
Streptomyces eurythermus	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Streptomyces eurythermus H1715MY2	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

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	3.06	ALOGPS
logP	5.47	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.5	ChemAxon
pKa (Strongest Basic)	8.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	217.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	205.88 m³·mol⁻¹	ChemAxon
Polarizability	86.11 Å³	ChemAxon
Number of Rings	7	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

NPAtlas ID

NPA010534

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016768

Chemspider ID

78445184

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586012

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakata M, Saito M, Inouye Y, Nakamura S, Hayakawa Y, Seto H: A new anthracycline antibiotic, cinerubin R. Taxonomy, structural elucidation and biological activity. J Antibiot (Tokyo). 1992 Oct;45(10):1599-608. doi: 10.7164/antibiotics.45.1599. [PubMed:1473987 ]

Showing NP-Card for Cinerubin R (NP0005074)

MOL for NP0005074 (Cinerubin R)

3D MOL for NP0005074 (Cinerubin R)

3D SDF for NP0005074 (Cinerubin R)

3D-SDF for NP0005074 (Cinerubin R)

PDB for NP0005074 (Cinerubin R)

3D PDB for NP0005074 (Cinerubin R)

SMILES for NP0005074 (Cinerubin R)

INCHI for NP0005074 (Cinerubin R)

Structure for NP0005074 (Cinerubin R)

3D Structure for NP0005074 (Cinerubin R)