NP-MRD: Showing NP-Card for FCE 21424 (NP0011175)

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Record Information

Version

2.0

Created at

2021-01-05 20:57:31 UTC

Updated at

2021-07-15 17:08:10 UTC

NP-MRD ID

NP0011175

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FCE 21424

Provided By

NPAtlas

Description

FCE 21424 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. FCE 21424 is found in Streptomyces and Streptomyces peucetius. FCE 21424 was first documented in 1990 (PMID: 2307627). Based on a literature review very few articles have been published on FCE 21424.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121373D          

 99105  0  0  0  0            999 V2000
    5.6370    0.1548    5.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    0.1216    4.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153    0.2735    3.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6977    0.4557    3.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052    0.6030    3.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1456    0.3851    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7581    0.0428    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -0.0907    2.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307012121373D          

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 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  8  3  1  0  0  0  0
 18 11  1  0  0  0  0
 56 30  1  0  0  0  0
 19  7  1  0  0  0  0
 53 32  1  0  0  0  0
 28 14  1  0  0  0  0
 42 35  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 62  1  0  0  0  0
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 53 95  1  6  0  0  0
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 55 97  1  0  0  0  0
 55 98  1  0  0  0  0
 55 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C(O[H])C2=C1C([H])([H])[C@@](O[H])(C(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]2([H])O[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[C@@]2([H])C1([H])[H])C1([H])C(=O)N([H])C(=O)N([H])C1=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])C(OC([H])([H])[H])=C([H])C([H])=C3[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H43N3O15/c1-13(42)9-22-53-14(2)29(28-35(48)40-37(50)41-36(28)49)39-19-10-23(54-15(3)34(19)56-22)55-21-12-38(51,16(4)43)11-18-25(21)33(47)27-26(31(18)45)30(44)17-7-6-8-20(52-5)24(17)32(27)46/h6-8,13-15,19,21-23,28-29,34,39,42,45,47,51H,9-12H2,1-5H3,(H2,40,41,48,49,50)/t13-,14+,15+,19-,21+,22+,23+,29+,34+,38-/m0/s1

> <INCHI_KEY>
VYVYRFZPGDQXLQ-RLZOOHAISA-N

> <FORMULA>
C38H43N3O15

> <MOLECULAR_WEIGHT>
781.768

> <EXACT_MASS>
781.269417697

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
79.14029249439054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(4R,5S,6aS,8S,10R,10aS)-8-{[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-2-[(2S)-2-hydroxypropyl]-4,10-dimethyl-octahydro-2H-pyrano[3,4-d][1,3,6]dioxazocin-5-yl]-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.7438447886686045

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.178736124862628

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.549413387705265

> <JCHEM_PKA_STRONGEST_BASIC>
7.541352400625207

> <JCHEM_POLAR_SURFACE_AREA>
265.58

> <JCHEM_REFRACTIVITY>
189.54400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4R,5S,6aS,8S,10R,10aS)-8-{[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy}-2-[(2S)-2-hydroxypropyl]-4,10-dimethyl-octahydro-2H-pyrano[3,4-d][1,3,6]dioxazocin-5-yl]-1,3-diazinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
    5.6370    0.1548    5.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    0.1216    4.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153    0.2735    3.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6977    0.4557    3.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052    0.6030    3.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4481    0.5703    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456    0.3851    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379    0.2380    2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8450   -0.0907    2.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
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 35 36  1  0
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 42 43  2  0
 34 44  1  0
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 48 49  1  0
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 49 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
  8  3  1  0
 18 11  1  0
 56 30  1  0
 19  7  1  0
 53 32  1  0
 28 14  1  0
 42 35  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  5 61  1  0
  6 62  1  0
 13 63  1  0
 17 64  1  0
 21 65  1  0
 21 66  1  0
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 25 68  1  0
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 25 70  1  0
 27 71  1  0
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 30 74  1  6
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 31 76  1  0
 32 77  1  1
 33 78  1  0
 34 79  1  6
 35 80  1  6
 38 81  1  0
 41 82  1  0
 44 83  1  1
 45 84  1  0
 45 85  1  0
 45 86  1  0
 47 87  1  6
 48 88  1  0
 48 89  1  0
 49 90  1  6
 50 91  1  0
 50 92  1  0
 50 93  1  0
 51 94  1  0
 53 95  1  6
 54 96  1  6
 55 97  1  0
 55 98  1  0
 55 99  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       5.637   0.155   5.833  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.374   0.122   4.439  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.415   0.274   3.540  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.698   0.456   3.997  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.705   0.603   3.064  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.448   0.570   1.726  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.146   0.385   1.272  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.138   0.238   2.183  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.758   0.043   1.727  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.845  -0.091   2.577  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.498   0.011   0.296  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.167  -0.176  -0.107  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.220  -0.320   0.878  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.814  -0.219  -1.417  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.860  -0.068  -2.350  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.185   0.118  -1.978  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.144   0.258  -2.939  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.486   0.156  -0.627  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.872   0.352  -0.165  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.826   0.490  -0.948  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.438  -0.152  -3.764  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.646  -1.433  -3.971  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.990  -1.398  -5.207  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.643  -2.539  -3.981  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.796  -3.363  -5.207  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.341  -2.792  -3.011  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.646  -1.698  -2.874  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.503  -0.383  -2.046  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.449  -0.455  -1.211  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.620   0.355  -1.586  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.985   1.268  -0.470  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.462   1.059  -0.065  0.00  0.00           C+0
HETATM   33  N   UNK     0      -2.500  -0.156   0.663  0.00  0.00           N+0
HETATM   34  C   UNK     0      -3.757  -0.846   0.672  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.471  -2.230   1.265  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.783  -2.929   1.251  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.523  -2.847   0.211  0.00  0.00           O+0
HETATM   38  N   UNK     0      -5.294  -3.700   2.324  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.577  -3.729   3.539  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.045  -4.420   4.486  0.00  0.00           O+0
HETATM   41  N   UNK     0      -3.372  -2.984   3.634  0.00  0.00           N+0
HETATM   42  C   UNK     0      -2.846  -2.209   2.572  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.835  -1.508   2.785  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.828  -0.161   1.428  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.261   0.454   2.717  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.643   0.709   0.864  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.402   1.430  -0.245  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.351   2.945   0.015  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.709   3.399   0.582  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.719   4.866   0.853  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.999   2.653   1.722  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.601   0.976  -1.209  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.276   1.164  -1.272  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.766   0.215  -2.333  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.462   0.981  -3.621  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.681  -0.501  -1.913  0.00  0.00           O+0
HETATM   57  H   UNK     0       6.430  -0.588   6.102  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.745  -0.087   6.423  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.069   1.160   6.092  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.931   0.486   5.072  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.722   0.748   3.414  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.209   0.681   0.966  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.280  -0.475   0.757  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.085   0.392  -2.975  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.383  -0.207  -4.380  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.883   0.709  -4.135  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.359  -2.156  -5.228  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.659  -4.065  -5.124  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.992  -2.640  -6.053  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.843  -3.863  -5.439  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.080  -2.436  -2.174  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.697  -1.981  -3.325  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.347   0.381  -2.871  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.301   0.877  -2.524  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.323   1.166   0.377  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.853   2.324  -0.837  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.645   1.957   0.586  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.666  -0.756   0.577  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.109  -1.123  -0.358  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.769  -2.754   0.549  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.205  -4.239   2.193  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.889  -3.055   4.579  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.489  -1.001   1.827  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.250   0.835   2.605  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.985   1.247   3.071  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.247  -0.288   3.553  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.435   1.376  -0.772  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.192   3.509  -0.899  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.632   3.235   0.774  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.489   3.169  -0.203  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.690   5.285   0.547  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.945   5.364   0.237  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.548   5.033   1.948  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.043   3.225   2.541  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.104   2.206  -1.689  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.546  -0.530  -2.628  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.770   0.374  -4.211  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.092   1.999  -3.403  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.420   1.111  -4.160  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   60                                                  
CONECT    5    4    6   61                                                  
CONECT    6    5    7   62                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   63                                                       
CONECT   14   12   15   28                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   64                                                       
CONECT   18   16   19   11                                                  
CONECT   19   18   20    7                                                  
CONECT   20   19                                                            
CONECT   21   15   22   65   66                                             
CONECT   22   21   23   24   27                                             
CONECT   23   22   67                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24   68   69   70                                             
CONECT   26   24                                                            
CONECT   27   22   28   71   72                                             
CONECT   28   27   29   14   73                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   56   74                                             
CONECT   31   30   32   75   76                                             
CONECT   32   31   33   53   77                                             
CONECT   33   32   34   78                                                  
CONECT   34   33   35   44   79                                             
CONECT   35   34   36   42   80                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   81                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   82                                                  
CONECT   42   41   43   35                                                  
CONECT   43   42                                                            
CONECT   44   34   45   46   83                                             
CONECT   45   44   84   85   86                                             
CONECT   46   44   47                                                       
CONECT   47   46   48   52   87                                             
CONECT   48   47   49   88   89                                             
CONECT   49   48   50   51   90                                             
CONECT   50   49   91   92   93                                             
CONECT   51   49   94                                                       
CONECT   52   47   53                                                       
CONECT   53   52   54   32   95                                             
CONECT   54   53   55   56   96                                             
CONECT   55   54   97   98   99                                             
CONECT   56   54   30                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63   13                                                            
CONECT   64   17                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   38                                                            
CONECT   82   41                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
CONECT   85   45                                                            
CONECT   86   45                                                            
CONECT   87   47                                                            
CONECT   88   48                                                            
CONECT   89   48                                                            
CONECT   90   49                                                            
CONECT   91   50                                                            
CONECT   92   50                                                            
CONECT   93   50                                                            
CONECT   94   51                                                            
CONECT   95   53                                                            
CONECT   96   54                                                            
CONECT   97   55                                                            
CONECT   98   55                                                            
CONECT   99   55                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  210    0
END

RDKit          3D

99105  0  0  0  0  0  0  0  0999 V2000
    5.6370    0.1548    5.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    0.1216    4.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153    0.2735    3.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6977    0.4557    3.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052    0.6030    3.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4481    0.5703    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456    0.3851    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379    0.2380    2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581    0.0428    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -0.0907    2.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981    0.0110    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -0.1760   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -0.3195    0.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -0.2187   -1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.0680   -2.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    0.1182   -1.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435    0.2580   -2.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    0.1555   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725    0.3515   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262    0.4902   -0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -0.1522   -3.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -1.4334   -3.9707 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9895   -1.3984   -5.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426   -2.5392   -3.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -3.3633   -5.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415   -2.7917   -3.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -1.6977   -2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.3834   -2.0457 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4488   -0.4553   -1.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    0.3552   -1.5858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9850    1.2677   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    1.0588   -0.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5004   -0.1564    0.6626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.8460    0.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4706   -2.2298    1.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7826   -2.9291    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225   -2.8466    0.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943   -3.6999    2.3238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -3.7292    3.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -4.4202    4.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   -2.9840    3.6343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   -2.2087    2.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -1.5078    2.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283   -0.1605    1.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2607    0.4538    2.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426    0.7090    0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019    1.4299   -0.2449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3512    2.9447    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090    3.3992    0.5819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7188    4.8659    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9986    2.6531    1.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012    0.9762   -1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758    1.1639   -1.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7660    0.2145   -2.3330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4617    0.9813   -3.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -0.5009   -1.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -0.5877    6.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -0.0869    6.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.1604    6.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308    0.4862    5.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7224    0.7476    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2092    0.6814    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -0.4753    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854    0.3915   -2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -0.2072   -4.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    0.7085   -4.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595   -2.1564   -5.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591   -4.0647   -5.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -2.6399   -6.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -3.8633   -5.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -2.4360   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -1.9813   -3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474    0.3810   -2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    0.8766   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    1.1662    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    2.3238   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452    1.9573    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -0.7555    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -1.1231   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694   -2.7537    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2050   -4.2389    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885   -3.0549    4.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885   -1.0011    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    0.8353    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854    1.2467    3.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4350    1.3761   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    3.5087   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    3.2350    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4889    3.1686   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6904    5.2845    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449    5.3639    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5479    5.0326    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425    3.2249    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    2.2060   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -0.5299   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696    0.3744   -4.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918    1.9987   -3.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    1.1115   -4.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₈H₄₃N₃O₁₅

Average Mass

781.7680 Da

Monoisotopic Mass

781.26942 Da

IUPAC Name

5-[(4R,5S,6aS,8S,10R,10aS)-8-{[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-2-[(2S)-2-hydroxypropyl]-4,10-dimethyl-octahydro-2H-pyrano[3,4-d][1,3,6]dioxazocin-5-yl]-1,3-diazinane-2,4,6-trione

Traditional Name

5-[(4R,5S,6aS,8S,10R,10aS)-8-{[(1R,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy}-2-[(2S)-2-hydroxypropyl]-4,10-dimethyl-octahydro-2H-pyrano[3,4-d][1,3,6]dioxazocin-5-yl]-1,3-diazinane-2,4,6-trione

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3C[C@](O)(C[C@@H](O[C@@H]4C[C@@H]5N[C@@H](C6C(=O)NC(=O)NC6=O)[C@@H](C)O[C@@H](C[C@H](C)O)O[C@@H]5[C@@H](C)O4)C3=C1O)C(C)=O)C2=O

InChI Identifier

InChI=1S/C38H43N3O15/c1-13(42)9-22-53-14(2)29(28-35(48)40-37(50)41-36(28)49)39-19-10-23(54-15(3)34(19)56-22)55-21-12-38(51,16(4)43)11-18-25(21)33(47)27-26(31(18)45)30(44)17-7-6-8-20(52-5)24(17)32(27)46/h6-8,13-15,19,21-23,28-29,34,39,42,45,47,51H,9-12H2,1-5H3,(H2,40,41,48,49,50)/t13-,14+,15+,19-,21+,22+,23+,29+,34+,38-/m0/s1

InChI Key

VYVYRFZPGDQXLQ-RLZOOHAISA-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	2307627
Streptomyces peucetius	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Streptomyces peucetius var. caesius	KNApSAcK Database	22123792

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
Tetracenequinone
Aminoglycoside core
1,4-anthraquinone
9,10-anthraquinone
Anthracene
Tetralin
Aryl ketone
Anisole
Pyrimidone
Alkyl aryl ether
Benzenoid
Pyrimidine
Oxane
Monosaccharide
2,5-dihydropyrimidine
Hydropyrimidine
Vinylogous acid
Tertiary alcohol
Alpha-hydroxy ketone
Secondary alcohol
Carbonic acid derivative
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Polyol
Ether
Secondary aliphatic amine
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	1.17	ALOGPS
logP	0.74	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.55	ChemAxon
pKa (Strongest Basic)	7.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	265.58 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	189.54 m³·mol⁻¹	ChemAxon
Polarizability	79.14 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

NPA021324

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017563

Chemspider ID

78443230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589266

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cassinelli G, Arlandini E, Ballabio M, Bordoni T, Geroni C, Giuliani F, Grein A, Merli S, Rivola G: New biosynthetic anthracyclines related to barminomycins incorporating barbiturates in their moiety. J Antibiot (Tokyo). 1990 Jan;43(1):19-28. doi: 10.7164/antibiotics.43.19. [PubMed:2307627 ]

Showing NP-Card for FCE 21424 (NP0011175)

MOL for NP0011175 (FCE 21424)

3D MOL for NP0011175 (FCE 21424)

3D SDF for NP0011175 (FCE 21424)

3D-SDF for NP0011175 (FCE 21424)

PDB for NP0011175 (FCE 21424)

3D PDB for NP0011175 (FCE 21424)

SMILES for NP0011175 (FCE 21424)

INCHI for NP0011175 (FCE 21424)

Structure for NP0011175 (FCE 21424)

3D Structure for NP0011175 (FCE 21424)