NP-MRD: Showing NP-Card for 13-deoxycarminomycin (NP0021298)

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Record Information

Version

2.0

Created at

2021-01-06 06:33:40 UTC

Updated at

2021-07-15 17:35:59 UTC

NP-MRD ID

NP0021298

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-deoxycarminomycin

Provided By

NPAtlas

Description

13-Deoxycarminomycin is also known as antibiotic D 788-11 or R 20X. 13-Deoxycarminomycin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 13-deoxycarminomycin is found in Streptomyces peucetius. 13-deoxycarminomycin was first documented in 1985 (PMID: 3861771). Based on a literature review a small amount of articles have been published on 13-deoxycarminomycin (PMID: 3700249) (PMID: 9098063) (PMID: 1577664).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120423D          

 65 69  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242120423D          

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 33 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021298

> <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([H])([H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/t10-,13-,15-,16-,21+,26-/m0/s1

> <INCHI_KEY>
UHYFCDBUKBJSFA-JYFLSIMMSA-N

> <FORMULA>
C26H29NO9

> <MOLECULAR_WEIGHT>
499.516

> <EXACT_MASS>
499.184231518

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.98506631920652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
2.493953332502766

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.504090895962007

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.892999025871479

> <JCHEM_PKA_STRONGEST_BASIC>
9.422968192111117

> <JCHEM_POLAR_SURFACE_AREA>
179.76999999999998

> <JCHEM_REFRACTIVITY>
127.89589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-deoxycarminomycin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 33 65  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       0.611   5.402  -1.333  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.453   4.444  -0.853  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.216   3.277  -0.134  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.918   3.835   0.936  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.232   2.620  -1.038  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.651   1.323  -0.449  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.977   0.997  -0.322  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.891   1.886  -0.769  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.329  -0.210   0.252  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.327  -1.061   0.684  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.982  -0.713   0.546  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.019  -1.535   0.966  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.609   0.499  -0.030  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.773   0.964  -0.227  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.690   0.216   0.429  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.786  -0.162  -0.348  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.752  -1.647  -0.492  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.993  -2.042  -1.305  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.099  -1.233  -2.511  0.00  0.00           N+0
HETATM   20  C   UNK     0      -5.146  -1.706  -0.399  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.317  -1.883  -1.152  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.054  -0.382   0.245  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.274   0.426  -0.232  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.966   0.367   0.064  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.827   2.364   0.417  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.744  -2.324   1.283  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.883  -3.115   1.683  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.149  -2.708   1.436  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.535  -3.916   2.009  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.642  -4.828   2.468  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.918  -4.210   2.120  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.879  -3.348   1.683  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.464  -2.171   1.125  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.122  -1.849   1.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.732  -0.563   0.390  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.677   0.172   0.015  0.00  0.00           O+0
HETATM   37  H   UNK     0       1.196   5.705  -0.426  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.099   6.275  -1.797  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.289   4.893  -2.045  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.036   4.981  -0.073  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.094   4.090  -1.686  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.828   4.113   0.695  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.784   2.475  -2.028  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.124   3.278  -1.122  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.842   1.983  -0.839  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.100  -2.377   1.377  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.991   1.085  -1.321  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.588   0.276  -1.372  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.829  -1.960  -1.017  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.845  -2.101   0.503  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.990  -3.125  -1.521  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.058  -0.785  -2.575  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.006  -1.877  -3.321  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.180  -2.531   0.373  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.336  -2.863  -1.370  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.232  -0.502   1.355  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.119  -0.262  -0.450  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.019   1.014  -1.135  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.614   1.110   0.574  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.833   2.760   0.200  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.695   2.206   1.498  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.694  -4.841   2.496  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.200  -5.153   2.568  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.938  -3.581   1.772  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.195  -1.474   0.774  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   40   41                                             
CONECT    3    2    4    5   25                                             
CONECT    4    3   42                                                       
CONECT    5    3    6   43   44                                             
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   45                                                       
CONECT    9    7   10   35                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   46                                                       
CONECT   13   11   14    6                                                  
CONECT   14   13   15   25   47                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   24   48                                             
CONECT   17   16   18   49   50                                             
CONECT   18   17   19   20   51                                             
CONECT   19   18   52   53                                                  
CONECT   20   18   21   22   54                                             
CONECT   21   20   55                                                       
CONECT   22   20   23   24   56                                             
CONECT   23   22   57   58   59                                             
CONECT   24   22   16                                                       
CONECT   25   14    3   60   61                                             
CONECT   26   10   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   62                                                       
CONECT   31   29   32   63                                                  
CONECT   32   31   33   64                                                  
CONECT   33   32   34   65                                                  
CONECT   34   33   35   28                                                  
CONECT   35   34   36    9                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    8                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

RDKit          3D

65 69  0  0  0  0  0  0  0  0999 V2000
    0.6114    5.4018   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    4.4442   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    3.2769   -0.1340 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6507    1.3234   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    0.9970   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906    1.8855   -0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290   -0.2103    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -1.0614    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -0.7127    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -1.5346    0.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.4992   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    0.9644   -0.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.3167   -1.8829   -1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537   -0.3818    0.2446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2739    0.4259   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661    0.3667    0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    2.3641    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -2.3237    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -3.1151    1.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -2.7084    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -3.9157    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -4.8278    2.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175   -4.2097    2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786   -3.3478    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637   -2.1705    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219   -1.8488    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324   -0.5629    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    0.1723    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    5.7055   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    6.2747   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    4.8933   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    4.9814   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    4.0897   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    4.1131    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    2.4747   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    3.2776   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    1.9833   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -2.3765    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    1.0845   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885    0.2761   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -1.9595   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -2.1012    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -3.1251   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583   -0.7851   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063   -1.8771   -3.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -2.5306    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3359   -2.8630   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324   -0.5025    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194   -0.2620   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0185    1.0138   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6143    1.1099    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    2.7596    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    2.2061    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -4.8407    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005   -5.1527    2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9383   -3.5811    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952   -1.4745    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
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 11 12  1  0
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 13 14  1  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 14 25  1  0
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 29 30  1  0
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 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 25  3  1  0
 34 28  1  0
 13  6  1  0
 24 16  1  0
 35  9  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  8 45  1  0
 12 46  1  0
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 20 54  1  1
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 23 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
13-Deoxocarminomycin	ChEBI
Antibiotic D 788-11	ChEBI
R 20X	ChEBI

Chemical Formula

C₂₆H₂₉NO₉

Average Mass

499.5160 Da

Monoisotopic Mass

499.18423 Da

IUPAC Name

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

Traditional Name

13-deoxycarminomycin

CAS Registry Number

Not Available

SMILES

CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C2=C(O)C3=C(C(O)=C2C1)C(=O)C1=C(C(O)=CC=C1)C3=O

InChI Identifier

InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/t10-,13-,15-,16-,21+,26-/m0/s1

InChI Key

UHYFCDBUKBJSFA-JYFLSIMMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces peucetius	NPAtlas	3861771

Chemical Taxonomy

Classification

Not classified

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	1.54	ALOGPS
logP	2.49	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	9.42	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	179.77 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	127.9 m³·mol⁻¹	ChemAxon
Polarizability	51.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006668

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

391924

KEGG Compound ID

C12428

BioCyc ID

CPD-15732

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443829

PDB ID

Not Available

ChEBI ID

31056

Good Scents ID

Not Available

References

General References

Fujii S, Kubo K, Johdo O, Yoshimoto A, Ishikura T, Naganawa H, Sawa T, Takeuchi T, Umezawa H: A new anthracycline metabolite D788-1 (10-carboxy-13-deoxocarminomycin) in daunorubicin beer. J Antibiot (Tokyo). 1986 Mar;39(3):473-5. doi: 10.7164/antibiotics.39.473. [PubMed:3700249 ]
Cassinelli G, Forenza S, Rivola G, Arcamone F, Grein A, Merli S, Casazza AM: 13-Deoxycarminomycin, a new biosynthetic anthracycline. J Nat Prod. 1985 May-Jun;48(3):435-9. doi: 10.1021/np50039a011. [PubMed:3861771 ]
Dickens ML, Priestley ND, Strohl WR: In vivo and in vitro bioconversion of epsilon-rhodomycinone glycoside to doxorubicin: functions of DauP, DauK, and DoxA. J Bacteriol. 1997 Apr;179(8):2641-50. doi: 10.1128/jb.179.8.2641-2650.1997. [PubMed:9098063 ]
Nakajima S, Kawai H, Komeshima N, Sakakibara M, Tatsuta K, Otake N, Umezawa H: Synthesis and antitumor activity of 4'-O-acylanthracyclines. J Antibiot (Tokyo). 1992 Mar;45(3):374-9. doi: 10.7164/antibiotics.45.374. [PubMed:1577664 ]

Showing NP-Card for 13-deoxycarminomycin (NP0021298)

MOL for NP0021298 (13-deoxycarminomycin)

3D MOL for NP0021298 (13-deoxycarminomycin)

3D SDF for NP0021298 (13-deoxycarminomycin)

3D-SDF for NP0021298 (13-deoxycarminomycin)

PDB for NP0021298 (13-deoxycarminomycin)

3D PDB for NP0021298 (13-deoxycarminomycin)

SMILES for NP0021298 (13-deoxycarminomycin)

INCHI for NP0021298 (13-deoxycarminomycin)

Structure for NP0021298 (13-deoxycarminomycin)

3D Structure for NP0021298 (13-deoxycarminomycin)