NP-MRD: Showing NP-Card for Carminomycin (NP0021493)

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Record Information

Version

2.0

Created at

2021-01-06 06:46:29 UTC

Updated at

2021-07-15 17:36:30 UTC

NP-MRD ID

NP0021493

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carminomycin

Provided By

NPAtlas

Description

Carminomycin I belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Carminomycin is found in Actinomadura and Nonomuraea roseoviolacea. Carminomycin was first documented in 1974 (PMID: 4853630). Based on a literature review very few articles have been published on Carminomycin I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105163D          

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     RDKit          3D

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M  END


  Mrv1652306242105163D          

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   -0.9873    1.1711   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2036   -2.8064    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0114   -4.1097   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9135   -3.2943   -0.2293 H   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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 32 33  2  0  0  0  0
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 36 37  2  0  0  0  0
 26  4  1  0  0  0  0
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 14  7  1  0  0  0  0
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 34 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021493

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])C2([H])[H])C([H])([H])[C@](O[H])(C(=O)C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16+,21-,26-/m0/s1

> <INCHI_KEY>
XREUEWVEMYWFFA-UHFFFAOYSA-N

> <FORMULA>
C26H27NO10

> <MOLECULAR_WEIGHT>
513.499

> <EXACT_MASS>
513.163496073

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.836161324347856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.7581054888382

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.38470456839795

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.776103964594402

> <JCHEM_PKA_STRONGEST_BASIC>
9.21864567078844

> <JCHEM_POLAR_SURFACE_AREA>
196.83999999999997

> <JCHEM_REFRACTIVITY>
128.4092

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 68  0  0  0  0  0  0  0  0999 V2000
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    6.3521   -1.9120    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4827   -0.4064    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 36 10  1  0
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 33 63  1  0
 34 64  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.278   5.574   1.750  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.418   4.714   0.891  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.428   5.229   0.156  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.521   3.227   0.865  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.538   2.887   1.771  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.787   2.665   1.273  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.307   1.524   0.545  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.578   1.085   0.854  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.295   1.711   1.847  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.152   0.007   0.170  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.419  -0.601  -0.813  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.143  -0.166  -1.125  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.517  -0.865  -2.135  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.585   0.906  -0.437  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.780   1.341  -0.759  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.671   0.575  -0.019  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.600  -0.137  -0.712  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.979   0.315  -0.205  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.413  -0.547   0.970  0.00  0.00           C+0
HETATM   20  N   UNK     0      -3.524  -0.358   2.084  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.503  -2.016   0.547  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.828  -2.407   0.380  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.704  -2.139  -0.734  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.545  -3.594  -1.115  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.471  -1.533  -0.497  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.984   2.818  -0.497  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.039  -1.732  -1.520  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.395  -2.320  -2.433  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.381  -2.197  -1.197  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.942  -3.246  -1.861  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.366  -3.944  -2.840  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.240  -3.624  -1.482  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.906  -2.966  -0.491  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.352  -1.912   0.182  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.077  -1.527  -0.178  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.483  -0.406   0.534  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.151   0.170   1.451  0.00  0.00           O+0
HETATM   38  H   UNK     0      -1.295   6.579   1.331  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.300   5.143   1.712  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.851   5.595   2.755  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.135   2.907   2.676  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.716   2.389   2.367  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.600   3.464   1.263  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.898   2.473   2.356  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.384  -0.636  -2.445  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.987   1.171  -1.820  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.579  -0.034  -1.815  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.715   0.328  -1.010  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.891   1.351   0.181  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.430  -0.238   1.233  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.853  -1.177   2.091  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.049  -0.404   3.006  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.968  -2.638   1.304  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.204  -2.806   1.206  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.236  -1.647  -1.595  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.011  -4.110  -0.296  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.011  -3.640  -2.077  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.575  -3.991  -1.275  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.064   3.025  -0.571  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.465   3.422  -1.258  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.511  -3.897  -3.278  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.690  -4.447  -1.998  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.914  -3.294  -0.229  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.890  -1.399   0.965  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   26                                             
CONECT    5    4   41                                                       
CONECT    6    4    7   42   43                                             
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   44                                                       
CONECT   10    8   11   36                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   45                                                       
CONECT   14   12   15    7                                                  
CONECT   15   14   16   26   46                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   25   47                                             
CONECT   18   17   19   48   49                                             
CONECT   19   18   20   21   50                                             
CONECT   20   19   51   52                                                  
CONECT   21   19   22   23   53                                             
CONECT   22   21   54                                                       
CONECT   23   21   24   25   55                                             
CONECT   24   23   56   57   58                                             
CONECT   25   23   17                                                       
CONECT   26   15    4   59   60                                             
CONECT   27   11   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   61                                                       
CONECT   32   30   33   62                                                  
CONECT   33   32   34   63                                                  
CONECT   34   33   35   64                                                  
CONECT   35   34   36   29                                                  
CONECT   36   35   37   10                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    9                                                            
CONECT   45   13                                                            
CONECT   46   15                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

RDKit          3D

64 68  0  0  0  0  0  0  0  0999 V2000
   -1.2778    5.5735    1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    4.7139    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    5.2294    0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    3.2266    0.8648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5382    2.8873    1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    2.6646    1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    1.5240    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    1.0853    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946    1.7111    1.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    0.0069    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -0.6011   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -0.1657   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -0.8647   -2.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    0.9059   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    1.3406   -0.7590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6705    0.5747   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -0.1370   -0.7115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9795    0.3151   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -0.5467    0.9701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5239   -0.3582    2.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025   -2.0157    0.5468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8282   -2.4074    0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035   -2.1386   -0.7343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5447   -3.5944   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -1.5328   -0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    2.8182   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390   -1.7317   -1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -2.3195   -2.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -2.1970   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423   -3.2456   -1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -3.9439   -2.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397   -3.6237   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059   -2.9662   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521   -1.9120    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -1.5271   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -0.4064    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510    0.1701    1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    6.5793    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    5.1425    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    5.5951    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    2.9068    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    2.3895    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    3.4639    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    2.4731    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -0.6357   -2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    1.1711   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -0.0344   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155    0.3283   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    1.3508    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4302   -0.2382    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -1.1772    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -0.4043    3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -2.6378    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036   -2.8064    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360   -1.6473   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -4.1097   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -3.6398   -2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751   -3.9906   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    3.0249   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646    3.4215   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -3.8969   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898   -4.4468   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9135   -3.2943   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903   -1.3990    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 15 26  1  0
 11 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 26  4  1  0
 35 29  1  0
 14  7  1  0
 25 17  1  0
 36 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
 13 45  1  0
 15 46  1  6
 17 47  1  6
 18 48  1  0
 18 49  1  0
 19 50  1  1
 20 51  1  0
 20 52  1  0
 21 53  1  1
 22 54  1  0
 23 55  1  6
 24 56  1  0
 24 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₂₇NO₁₀

Average Mass

513.4990 Da

Monoisotopic Mass

513.16350 Da

IUPAC Name

(8S,10S)-8-acetyl-10-{[(2S,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

(8S,10S)-8-acetyl-10-{[(2S,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

CC1OC(CC(N)C1O)OC1CC(O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1O)C3=O)C(C)=O

InChI Identifier

InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3

InChI Key

XREUEWVEMYWFFA-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, 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
Actinomadura	NPAtlas	4853630
Nonomuraea roseoviolacea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Not Available

Substituents

Not Available

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	1.6	ALOGPS
logP	1.76	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	9.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	196.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	128.41 m³·mol⁻¹	ChemAxon
Polarizability	51.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006019

HMDB ID

HMDB0249682

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

380678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carubicin

METLIN ID

Not Available

PubChem Compound

430461

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Brazhnikova MG, Zbarsky VB, Ponomarenko VI, Potapova NP: Physical and chemical characteristics and structure of carminomycin, a new antitumor antibiotic. J Antibiot (Tokyo). 1974 Apr;27(4):254-9. doi: 10.7164/antibiotics.27.254. [PubMed:4853630 ]

Showing NP-Card for Carminomycin (NP0021493)

MOL for NP0021493 (Carminomycin)

3D MOL for NP0021493 (Carminomycin)

3D SDF for NP0021493 (Carminomycin)

3D-SDF for NP0021493 (Carminomycin)

PDB for NP0021493 (Carminomycin)

3D PDB for NP0021493 (Carminomycin)

SMILES for NP0021493 (Carminomycin)

INCHI for NP0021493 (Carminomycin)

Structure for NP0021493 (Carminomycin)

3D Structure for NP0021493 (Carminomycin)