NP-MRD: Showing NP-Card for 7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione (NP0234468)

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Record Information

Version

1.0

Created at

2022-09-06 16:31:14 UTC

Updated at

2022-09-06 16:31:14 UTC

NP-MRD ID

NP0234468

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione

Description

7,10-Bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. 7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione is found in Streptomyces violaceus. 7,10-Bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171509422D          

 87 96  0  0  0  0            999 V2000
    1.0488   -4.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3309   -3.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  9 10  1  0  0  0  0
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M  END

     RDKit          3D

175184  0  0  0  0  0  0  0  0999 V2000
   -0.6355   -2.8299    4.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -1.6706    3.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -1.7515    2.0518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9781   -2.9378    1.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.7803    1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -0.7190    1.0363 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171509422D          

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    2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6 37  1  0  0  0  0
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  3 57  1  0  0  0  0
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 85 86  1  0  0  0  0
 85 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234468

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2C1OC1CC(C(OC2CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O2)C(C)O1)N(C)C)C(=O)C1=C(O)C=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C60H88N2O25/c1-12-60(75)21-36(82-37-15-28(61(8)9)55(24(4)78-37)83-41-19-34(67)57(26(6)80-41)85-39-17-32(65)49(69)22(2)76-39)45-48(54(74)47-46(53(45)73)51(71)43-30(63)13-14-31(64)44(43)52(47)72)59(60)87-38-16-29(62(10)11)56(25(5)79-38)84-42-20-35(68)58(27(7)81-42)86-40-18-33(66)50(70)23(3)77-40/h13-14,22-29,32-42,49-50,55-59,63-70,73-75H,12,15-21H2,1-11H3

> <INCHI_KEY>
BUFDUWWSTPPVQS-UHFFFAOYSA-N

> <FORMULA>
C60H88N2O25

> <MOLECULAR_WEIGHT>
1237.353

> <EXACT_MASS>
1236.567616342

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
132.17047531109205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
4.044982492804281

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.841430801845481

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.551531675649543

> <JCHEM_PKA_STRONGEST_BASIC>
8.426165939002233

> <JCHEM_POLAR_SURFACE_AREA>
373.91000000000014

> <JCHEM_REFRACTIVITY>
299.6749000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.958  -8.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.474  -8.377   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.484  -6.663   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   85  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM   86  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   57                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   34                                                  
CONECT   11   10   12   31                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   19                                                       
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   13                                                       
CONECT   31   11   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    8                                                       
CONECT   34   10   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    6   38   56                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   53                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   50                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   40   54                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   37   57                                                  
CONECT   57   56    3   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   84                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   85                                                  
CONECT   62   61   63   82                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   81                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   79                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   78                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   70                                                       
CONECT   79   68   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   64                                                       
CONECT   82   62   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   59                                                       
CONECT   85   61   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  192    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₈₈N₂O₂₅

Average Mass

1237.3530 Da

Monoisotopic Mass

1236.56762 Da

IUPAC Name

7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7H-tetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2C1OC1CC(C(OC2CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O2)C(C)O1)N(C)C)C(=O)C1=C(O)C=CC(O)=C1C3=O

InChI Identifier

InChI=1S/C60H88N2O25/c1-12-60(75)21-36(82-37-15-28(61(8)9)55(24(4)78-37)83-41-19-34(67)57(26(6)80-41)85-39-17-32(65)49(69)22(2)76-39)45-48(54(74)47-46(53(45)73)51(71)43-30(63)13-14-31(64)44(43)52(47)72)59(60)87-38-16-29(62(10)11)56(25(5)79-38)84-42-20-35(68)58(27(7)81-42)86-40-18-33(66)50(70)23(3)77-40/h13-14,22-29,32-42,49-50,55-59,63-70,73-75H,12,15-21H2,1-11H3

InChI Key

BUFDUWWSTPPVQS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces violaceus	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Anthracyclines

Sub Class

Not Available

Direct Parent

Anthracyclines

Alternative Parents

Substituents

Anthracycline
Anthracyclinone-skeleton
Aminoglycoside core
Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
O-glycosyl compound
Disaccharide
Glycosyl compound
Tetralin
Aryl ketone
Amino saccharide
1-hydroxy-2-unsubstituted benzenoid
Oxane
Benzenoid
Vinylogous acid
Tertiary alcohol
Tertiary aliphatic amine
Ketone
Tertiary amine
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Amine
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
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	1.35	ALOGPS
logP	4.04	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.55	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	373.91 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	299.67 m³·mol⁻¹	ChemAxon
Polarizability	132.17 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85077975

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione (NP0234468)

MOL for NP0234468 (7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

3D MOL for NP0234468 (7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

3D SDF for NP0234468 (7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

3D-SDF for NP0234468 (7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

PDB for NP0234468 (7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

3D PDB for NP0234468 (7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

SMILES for NP0234468 (7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

INCHI for NP0234468 (7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

Structure for NP0234468 (7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

3D Structure for NP0234468 (7,10-bis({[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)