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-1,6,8,11-tetrahydroxy-9,10-dihydro-7h-tetracene-5,12-dione (NP0227640)

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Record Information

Version

2.0

Created at

2022-09-06 07:01:50 UTC

Updated at

2022-09-06 07:01:51 UTC

NP-MRD ID

NP0227640

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-1,6,8,11-tetrahydroxy-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-1,6,8,11-tetrahydroxy-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-1,6,8,11-tetrahydroxy-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-1,6,8,11-tetrahydroxy-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


  Mrv1533004231519052D          

 86 95  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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  8 33  1  0  0  0  0
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M  END

     RDKit          3D

174183  0  0  0  0  0  0  0  0999 V2000
    1.7009    1.5775   -2.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    0.6059   -3.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -0.4068   -2.4420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8410   -1.1418   -3.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    0.3603   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.6579   -0.6521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4001   -0.1709    0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419   -0.2306   -0.5809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6347   -1.1115    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130   -0.4771    0.8612 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1426   -1.4331   -1.9430 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4159   -2.5001   -1.5798 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0955   -4.1934   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2668   -1.5177   -2.3320 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9426   -0.6474   -1.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231519052D          

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    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 84 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227640

> <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=CC=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C60H88N2O24/c1-12-60(74)22-37(81-38-16-30(61(8)9)55(25(4)77-38)82-42-20-35(66)57(27(6)79-42)84-40-18-33(64)49(68)23(2)75-40)45-48(54(73)46-47(53(45)72)52(71)44-29(51(46)70)14-13-15-32(44)63)59(60)86-39-17-31(62(10)11)56(26(5)78-39)83-43-21-36(67)58(28(7)80-43)85-41-19-34(65)50(69)24(3)76-41/h13-15,23-28,30-31,33-43,49-50,55-59,63-69,72-74H,12,16-22H2,1-11H3

> <INCHI_KEY>
FOQOXAXHBSEOEQ-UHFFFAOYSA-N

> <FORMULA>
C60H88N2O24

> <MOLECULAR_WEIGHT>
1221.354

> <EXACT_MASS>
1220.572701722

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
174

> <JCHEM_AVERAGE_POLARIZABILITY>
131.38819118060343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
3.6514041525431224

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.787743616925404

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.992833682017653

> <JCHEM_PKA_STRONGEST_BASIC>
8.36689985546191

> <JCHEM_POLAR_SURFACE_AREA>
353.68000000000006

> <JCHEM_REFRACTIVITY>
297.6940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+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-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-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  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   84  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   86  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   56                                             
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   55                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   52                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   49                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   43   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   40   53                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   37   56                                                  
CONECT   56   55    3   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   83                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   84                                                  
CONECT   61   60   62   81                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   80                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   78                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   77                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   69                                                       
CONECT   78   67   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   63                                                       
CONECT   81   61   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   58                                                       
CONECT   84   60   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  190    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₈₈N₂O₂₄

Average Mass

1221.3540 Da

Monoisotopic Mass

1220.57270 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-1,6,8,11-tetrahydroxy-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-1,6,8,11-tetrahydroxy-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=CC=CC(O)=C1C3=O

InChI Identifier

InChI=1S/C60H88N2O24/c1-12-60(74)22-37(81-38-16-30(61(8)9)55(25(4)77-38)82-42-20-35(66)57(27(6)79-42)84-40-18-33(64)49(68)23(2)75-40)45-48(54(73)46-47(53(45)72)52(71)44-29(51(46)70)14-13-15-32(44)63)59(60)86-39-17-31(62(10)11)56(26(5)78-39)83-43-21-36(67)58(28(7)80-43)85-41-19-34(65)50(69)24(3)76-41/h13-15,23-28,30-31,33-43,49-50,55-59,63-69,72-74H,12,16-22H2,1-11H3

InChI Key

FOQOXAXHBSEOEQ-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
1,4-anthraquinone
9,10-anthraquinone
Anthracene
O-glycosyl compound
Glycosyl compound
Disaccharide
Tetralin
Aryl ketone
Amino saccharide
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Tertiary amine
Ketone
Tertiary aliphatic amine
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aldehyde
Amine
Organooxygen compound
Organonitrogen 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	1.33	ALOGPS
logP	3.65	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	8.37	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	353.68 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	297.69 m³·mol⁻¹	ChemAxon
Polarizability	131.39 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

85077974

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-1,6,8,11-tetrahydroxy-9,10-dihydro-7h-tetracene-5,12-dione (NP0227640)

MOL for NP0227640 (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-1,6,8,11-tetrahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

3D MOL for NP0227640 (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-1,6,8,11-tetrahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

3D SDF for NP0227640 (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-1,6,8,11-tetrahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

3D-SDF for NP0227640 (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-1,6,8,11-tetrahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

PDB for NP0227640 (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-1,6,8,11-tetrahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

3D PDB for NP0227640 (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-1,6,8,11-tetrahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

SMILES for NP0227640 (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-1,6,8,11-tetrahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

INCHI for NP0227640 (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-1,6,8,11-tetrahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

Structure for NP0227640 (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-1,6,8,11-tetrahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)

3D Structure for NP0227640 (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-1,6,8,11-tetrahydroxy-9,10-dihydro-7h-tetracene-5,12-dione)