NP-MRD: Showing NP-Card for Fredericamycin A (NP0021952)

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Record Information

Version

1.0

Created at

2021-01-06 07:11:36 UTC

Updated at

2021-07-15 17:37:44 UTC

NP-MRD ID

NP0021952

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fredericamycin A

Provided By

NPAtlas

Description

Fredericamycin A is also known as FCRC-a48. Fredericamycin A is found in Streptomyces and Streptomyces griseus. It was first documented in 1981 (PMID: 6798004). Based on a literature review very few articles have been published on Fredericamycin A (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105203D          

 61 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242105203D          

 61 66  0  0  0  0            999 V2000
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   10.9489   -0.7487    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8627   -1.4652   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  8  9  2  0  0  0  0
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 40 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C(O[H])[C@@]11C3=C(C([H])=C4C([H])=C(N([H])C(=O)C4=C3O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[H])C([H])([H])C1([H])[H])C(=O)C1=C(C(=O)C([H])=C(OC([H])([H])[H])C1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H21NO9/c1-3-4-5-6-14-10-13-9-12-7-8-30(22(12)26(36)17(13)29(39)31-14)27(37)20-21(28(30)38)25(35)19-18(24(20)34)15(32)11-16(40-2)23(19)33/h3-6,9-11,36-38H,7-8H2,1-2H3,(H,31,39)/b4-3+,6-5+/t30-/m0/s1

> <INCHI_KEY>
NJLAGDPRCAPJIF-MHSJTTIKSA-N

> <FORMULA>
C30H21NO9

> <MOLECULAR_WEIGHT>
539.496

> <EXACT_MASS>
539.12163126

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
56.93640021727926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1,3,9'-trihydroxy-7-methoxy-3'-[(1E,3E)-penta-1,3-dien-1-yl]-1',2',4,5,6',7',8,9-octahydrospiro[cyclopenta[b]naphthalene-2,8'-cyclopenta[g]isoquinoline]-1',4,5,8,9-pentone

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
1.0794522889789406

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.552253877765826

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.855130927134682

> <JCHEM_PKA_STRONGEST_BASIC>
5.537164998832021

> <JCHEM_POLAR_SURFACE_AREA>
167.29999999999998

> <JCHEM_REFRACTIVITY>
150.67369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1,3,9'-trihydroxy-7-methoxy-3'-[(1E,3E)-penta-1,3-dien-1-yl]-6',7'-dihydro-2'H-spiro[cyclopenta[b]naphthalene-2,8'-cyclopenta[g]isoquinoline]-1',4,5,8,9-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 66  0  0  0  0  0  0  0  0999 V2000
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 32 58  1  0
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 32 60  1  0
 40 61  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      10.854   0.217  -0.093  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.411   0.541  -0.165  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.532  -0.445  -0.284  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.090  -0.181  -0.359  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.273  -1.193  -0.476  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.840  -0.989  -0.554  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.252   0.247  -0.513  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.890   0.399  -0.590  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.316   1.672  -0.546  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.951   1.837  -0.622  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.112   0.780  -0.743  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.674  -0.517  -0.790  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.148  -1.587  -0.910  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.049  -0.688  -0.713  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.666  -1.921  -0.752  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.963  -2.987  -0.865  0.00  0.00           O+0
HETATM   17  N   UNK     0       3.995  -2.053  -0.676  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.251   1.266  -0.790  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.078   2.690  -1.345  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.160   3.124  -0.601  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.213   0.498  -1.539  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.183   0.008  -2.860  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.252   0.272  -0.765  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.463  -0.407  -0.954  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.667  -0.937  -2.086  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.415  -0.510   0.038  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.588  -1.200  -0.229  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.728  -1.707  -1.386  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.539  -1.309   0.744  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.376  -0.753   2.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.314  -0.843   3.008  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.540  -1.527   2.826  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.200  -0.075   2.231  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.989   0.461   3.370  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.242   0.028   1.231  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.069   0.700   1.453  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.908   1.212   2.594  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.062   0.837   0.477  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.887   1.442   0.526  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.419   2.100   1.661  0.00  0.00           O+0
HETATM   41  H   UNK     0      11.284   0.053  -1.118  0.00  0.00           H+0
HETATM   42  H   UNK     0      10.949  -0.749   0.454  0.00  0.00           H+0
HETATM   43  H   UNK     0      11.424   1.026   0.416  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.012   1.545  -0.126  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.863  -1.465  -0.328  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.764   0.862  -0.313  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.665  -2.192  -0.514  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.822   1.165  -0.418  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.971   2.539  -0.449  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.067  -2.529  -0.965  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.402  -3.017  -0.711  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.857   2.680  -2.419  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.950   3.324  -1.078  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.701   3.909  -1.183  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.044   3.475   0.421  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.711  -0.862  -3.089  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.456  -1.850   0.531  0.00  0.00           H+0
HETATM   58  H   UNK     0     -10.283  -0.877   2.314  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.984  -1.803   3.826  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.398  -2.473   2.228  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.603   1.703   2.566  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6   47                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8   48                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   49                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   50                                                       
CONECT   14   12   15    8                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    6   51                                                  
CONECT   18   11   19   21   39                                             
CONECT   19   18   20   52   53                                             
CONECT   20   19   10   54   55                                             
CONECT   21   18   22   23                                                  
CONECT   22   21   56                                                       
CONECT   23   21   24   38                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   35                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   57                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   58   59   60                                             
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   26                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   23                                                  
CONECT   39   38   40   18                                                  
CONECT   40   39   61                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50   13                                                            
CONECT   51   17                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   22                                                            
CONECT   57   29                                                            
CONECT   58   32                                                            
CONECT   59   32                                                            
CONECT   60   32                                                            
CONECT   61   40                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

RDKit          3D

61 66  0  0  0  0  0  0  0  0999 V2000
   10.8543    0.2167   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107    0.5413   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6666   -0.9373   -2.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149   -0.5103    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881   -1.1998   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7276   -1.7072   -1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5393   -1.3093    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3761   -0.7529    2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3141   -0.8430    3.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5395   -1.5266    2.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002   -0.0754    2.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9885    0.4613    3.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418    0.0278    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    0.7000    1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078    1.2122    2.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    0.8369    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    1.4417    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    2.0998    1.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    0.0529   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9489   -0.7487    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4241    1.0265    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0118    1.5445   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8627   -1.4652   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636    0.8615   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -2.1920   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    1.1653   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711    2.5391   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.5287   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023   -3.0168   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569    2.6804   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    3.3236   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    3.9086   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    3.4749    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -0.8619   -3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4564   -1.8503    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2833   -0.8766    2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9837   -1.8025    3.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3983   -2.4730    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    1.7031    2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 15 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  6
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 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
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 31 32  1  0
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 33 34  2  0
 33 35  1  0
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 36 37  2  0
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 38 39  2  0
 39 40  1  0
 17  6  1  0
 39 18  1  0
 14  8  1  0
 38 23  1  0
 20 10  1  0
 35 26  2  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
  9 49  1  0
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 32 58  1  0
 32 59  1  0
 32 60  1  0
 40 61  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
FCRC-a48	MeSH

Chemical Formula

C₃₀H₂₁NO₉

Average Mass

539.4960 Da

Monoisotopic Mass

539.12163 Da

IUPAC Name

(2S)-1,3,9'-trihydroxy-7-methoxy-3'-[(1E,3E)-penta-1,3-dien-1-yl]-1',2',4,5,6',7',8,9-octahydrospiro[cyclopenta[b]naphthalene-2,8'-cyclopenta[g]isoquinoline]-1',4,5,8,9-pentone

Traditional Name

(2S)-1,3,9'-trihydroxy-7-methoxy-3'-[(1E,3E)-penta-1,3-dien-1-yl]-6',7'-dihydro-2'H-spiro[cyclopenta[b]naphthalene-2,8'-cyclopenta[g]isoquinoline]-1',4,5,8,9-pentone

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C2=C(C(=O)C3=C(O)[C@]4(CCC5=C4C(O)=C4C(=O)NC(\C=C\C=C\C)=CC4=C5)C(O)=C3C2=O)C1=O

InChI Identifier

InChI=1S/C30H21NO9/c1-3-4-5-6-14-10-13-9-12-7-8-30(22(12)26(36)17(13)29(39)31-14)27(37)20-21(28(30)38)25(35)19-18(24(20)34)15(32)11-16(40-2)23(19)33/h3-6,9-11,36-38H,7-8H2,1-2H3,(H,31,39)/b4-3+,6-5+/t30-/m0/s1

InChI Key

NJLAGDPRCAPJIF-MHSJTTIKSA-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	NPAtlas	6798004
Streptomyces griseus	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Streptomyces griseus FCRC-48	KNApSAcK Database	22123792

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	2.61	ALOGPS
logP	1.08	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	5.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	167.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	150.67 m³·mol⁻¹	ChemAxon
Polarizability	56.94 Å³	ChemAxon
Number of Rings	6	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

NPA016501

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018380

Chemspider ID

78439808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135427349

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pandey RC, Toussaint MW, Stroshane RM, Kalita CC, Aszalos AA, Garretson AL, Wei TT, Byrne KM, Geoghegan RF Jr, White RJ: Fredericamycin A, a new antitumor antibiotic. I. Production, isolation and physicochemical properties. J Antibiot (Tokyo). 1981 Nov;34(11):1389-401. doi: 10.7164/antibiotics.34.1389. [PubMed:6798004 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]
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Showing NP-Card for Fredericamycin A (NP0021952)

MOL for NP0021952 (Fredericamycin A)

3D MOL for NP0021952 (Fredericamycin A)

3D SDF for NP0021952 (Fredericamycin A)

3D-SDF for NP0021952 (Fredericamycin A)

PDB for NP0021952 (Fredericamycin A)

3D PDB for NP0021952 (Fredericamycin A)

SMILES for NP0021952 (Fredericamycin A)

INCHI for NP0021952 (Fredericamycin A)

Structure for NP0021952 (Fredericamycin A)

3D Structure for NP0021952 (Fredericamycin A)