Showing metabocard for Roseorubicin A (MMDBc0003443)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:29:18 UTC
Update Date2022-08-31 06:20:55 UTC
Metabolite IDMMDBc0003443
Metabolite Identification
Common NameRoseorubicin A
Description7-{[4-(dimethylamino)-5-{[4-(dimethylamino)-5-{[4-hydroxy-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-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 tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. 7-{[4-(dimethylamino)-5-{[4-(dimethylamino)-5-{[4-hydroxy-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-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
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb0aa581c8>


  Mrv1533004241503382D          

 74 82  0  0  0  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fdb0aa581c8>

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3D SDF for #<Metabolite:0x00007fdb0aa581c8>

  Mrv1533004241503382D          

 74 82  0  0  0  0            999 V2000
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 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 10 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 49 56  1  0  0  0  0
 47 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 44 59  1  0  0  0  0
 42 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 38 62  1  0  0  0  0
 36 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 33 65  1  0  0  0  0
 35 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 31 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 28 71  1  0  0  0  0
 30 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003443

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1(O)CCC2=C(O)C3=C(C(O)=C2C1OC1CC(C(OC2CC(C(OC4CC(O)C(OC5CCC(OC6CCC(O)C(C)O6)C(C)O5)C(C)O4)C(C)O2)N(C)C)C(C)O1)N(C)C)C(=O)C1=CC=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C54H78N2O18/c1-11-54(64)20-19-30-43(49(63)45-44(47(30)61)48(62)42-29(46(45)60)13-12-14-34(42)58)53(54)74-40-22-32(56(9)10)50(27(5)68-40)72-39-21-31(55(7)8)51(26(4)67-39)73-41-23-35(59)52(28(6)69-41)71-38-18-16-36(25(3)66-38)70-37-17-15-33(57)24(2)65-37/h12-14,24-28,31-33,35-41,50-53,57-59,61,63-64H,11,15-23H2,1-10H3

> <INCHI_KEY>
IWFXKTHFKLCDQJ-UHFFFAOYSA-N

> <FORMULA>
C54H78N2O18

> <MOLECULAR_WEIGHT>
1043.214

> <EXACT_MASS>
1042.52496368

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
110.86490835618447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
5.906327210881142

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.641194249015069

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.228545020054327

> <JCHEM_PKA_STRONGEST_BASIC>
9.191228312358085

> <JCHEM_POLAR_SURFACE_AREA>
254.29999999999993

> <JCHEM_REFRACTIVITY>
265.2754

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb0aa581c8>
Download
PDB for #<Metabolite:0x00007fdb0aa581c8>
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.958  -5.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.484  -6.663   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       3.474  -8.377   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  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   66  N   UNK     0      -5.335 -12.320   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0       2.667 -13.860   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   26                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   10   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    7   26                                                  
CONECT   26   25    3   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   71                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   72                                                  
CONECT   31   30   32   69                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   65                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   66                                                  
CONECT   36   35   37   63                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   62                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   60                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   59                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   57                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   56                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   49                                                       
CONECT   57   47   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   44                                                       
CONECT   60   42   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   38                                                       
CONECT   63   36   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   33                                                       
CONECT   66   35   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   31   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   28                                                       
CONECT   72   30   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END

Download
3D PDB for #<Metabolite:0x00007fdb0aa581c8>
Download
SMILES for #<Metabolite:0x00007fdb0aa581c8>
CCC1(O)CCC2=C(O)C3=C(C(O)=C2C1OC1CC(C(OC2CC(C(OC4CC(O)C(OC5CCC(OC6CCC(O)C(C)O6)C(C)O5)C(C)O4)C(C)O2)N(C)C)C(C)O1)N(C)C)C(=O)C1=CC=CC(O)=C1C3=O
Download
INCHI for #<Metabolite:0x00007fdb0aa581c8>
InChI=1S/C54H78N2O18/c1-11-54(64)20-19-30-43(49(63)45-44(47(30)61)48(62)42-29(46(45)60)13-12-14-34(42)58)53(54)74-40-22-32(56(9)10)50(27(5)68-40)72-39-21-31(55(7)8)51(26(4)67-39)73-41-23-35(59)52(28(6)69-41)71-38-18-16-36(25(3)66-38)70-37-17-15-33(57)24(2)65-37/h12-14,24-28,31-33,35-41,50-53,57-59,61,63-64H,11,15-23H2,1-10H3
Download
SynonymsNot Available
Molecular FormulaC54H78N2O18
Average Mass1043.214
Monoisotopic Mass1042.52496368
IUPAC Name7-{[4-(dimethylamino)-5-{[4-(dimethylamino)-5-{[4-hydroxy-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
Traditional Name7-{[4-(dimethylamino)-5-{[4-(dimethylamino)-5-{[4-hydroxy-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione
CAS Registry NumberNot Available
SMILES
CCC1(O)CCC2=C(O)C3=C(C(O)=C2C1OC1CC(C(OC2CC(C(OC4CC(O)C(OC5CCC(OC6CCC(O)C(C)O6)C(C)O5)C(C)O4)C(C)O2)N(C)C)C(C)O1)N(C)C)C(=O)C1=CC=CC(O)=C1C3=O
InChI Identifier
InChI=1S/C54H78N2O18/c1-11-54(64)20-19-30-43(49(63)45-44(47(30)61)48(62)42-29(46(45)60)13-12-14-34(42)58)53(54)74-40-22-32(56(9)10)50(27(5)68-40)72-39-21-31(55(7)8)51(26(4)67-39)73-41-23-35(59)52(28(6)69-41)71-38-18-16-36(25(3)66-38)70-37-17-15-33(57)24(2)65-37/h12-14,24-28,31-33,35-41,50-53,57-59,61,63-64H,11,15-23H2,1-10H3
InChI KeyIWFXKTHFKLCDQJ-UHFFFAOYSA-N