NP-MRD: Showing NP-Card for Urdamycin F (NP0061968)

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Record Information

Version

2.0

Created at

2022-04-28 06:39:40 UTC

Updated at

2022-04-28 06:39:40 UTC

NP-MRD ID

NP0061968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Urdamycin F

Description

(3R,4aR,6R,12bS)-9-[(2R,4S,5R,6S)-4-{[(2S,5R,6R)-5-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,6,8-tetrahydroxy-12b-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-3-methyl-1,2,3,4,4a,5,6,7,12,12b-decahydrotetraphene-1,7,12-trione belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety. Urdamycin F is found in Streptomyces fradiae and Streptomyces fradiae T-2717. Based on a literature review very few articles have been published on (3R,4aR,6R,12bS)-9-[(2R,4S,5R,6S)-4-{[(2S,5R,6R)-5-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,6,8-tetrahydroxy-12b-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-3-methyl-1,2,3,4,4a,5,6,7,12,12b-decahydrotetraphene-1,7,12-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208392D          

 61 68  0  0  1  0            999 V2000
    4.2251   -0.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6850    0.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    1.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3052    0.5684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    1.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2251    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6062   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966   -2.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366   -1.6143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.3067   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7666   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  6  0  0  0
  6 14  1  6  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  1  0  0  0
 18 22  1  6  0  0  0
  5 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 30 31  1  0  0  0  0
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 25 32  1  0  0  0  0
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 36 57  1  6  0  0  0
 35 58  1  6  0  0  0
 29 59  1  0  0  0  0
  3 60  1  1  0  0  0
  1 61  1  1  0  0  0
M  END

     RDKit          3D

119126  0  0  0  0  0  0  0  0999 V2000
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 51112  1  0
M  END


  Mrv1652304282208392D          

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  1 11  1  0  0  0  0
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 15 14  1  1  0  0  0
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  4 27  1  0  0  0  0
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 35 36  1  0  0  0  0
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 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
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 40 41  1  0  0  0  0
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 36 57  1  6  0  0  0
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 29 59  1  0  0  0  0
  3 60  1  1  0  0  0
  1 61  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0061968

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](CC[C@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@]1(O)C[C@@H](O)C1=C2C(=O)C2=C(C(O)=C(C=C2)[C@H]2C[C@H](O[C@H]3CC[C@@H](O[C@@H]4C[C@@H](O)[C@@H](O)[C@H](C)O4)[C@@H](C)O3)[C@H](O)[C@H](C)O2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H58O18/c1-17-23(44)8-10-31(56-17)61-43-29(47)15-41(5,53)16-42(43,54)14-25(46)34-35(43)39(51)22-7-6-21(38(50)33(22)40(34)52)27-13-28(37(49)20(4)55-27)60-30-11-9-26(18(2)57-30)59-32-12-24(45)36(48)19(3)58-32/h6-7,17-20,23-28,30-32,36-37,44-46,48-50,53-54H,8-16H2,1-5H3/t17-,18+,19-,20-,23+,24+,25+,26+,27+,28-,30-,31+,32+,36-,37+,41-,42+,43-/m0/s1

> <INCHI_KEY>
YYDWXWUQQJUOKE-SKMIYJJLSA-N

> <FORMULA>
C43H58O18

> <MOLECULAR_WEIGHT>
862.919

> <EXACT_MASS>
862.362315028

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
87.69990663742057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4aR,6R,12bS)-9-[(2R,4S,5R,6S)-4-{[(2S,5R,6R)-5-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,6,8-tetrahydroxy-12b-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-3-methyl-1,2,3,4,4a,5,6,7,12,12b-decahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-0.01666036933333656

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.68203501561948

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.783176872159822

> <JCHEM_PKA_STRONGEST_BASIC>
-2.899738490271166

> <JCHEM_POLAR_SURFACE_AREA>
277.65999999999997

> <JCHEM_REFRACTIVITY>
208.7649

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aR,6R,12bS)-9-[(2R,4S,5R,6S)-4-{[(2S,5R,6R)-5-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,6,8-tetrahydroxy-12b-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-3-methyl-2,4,5,6-tetrahydrotetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.383  -2.140   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.870  -2.431   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.251   3.469   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.375   0.608   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.102   2.028   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.870   1.643   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.887   3.389   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.391   4.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.383   6.009   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.870   5.718   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.366   4.262   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.862   6.882   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.887   7.464   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.862   2.807   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.350  -1.558   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.846  -3.013   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.691   0.188   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.699   1.352   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.211   1.061   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.715  -0.394   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.707  -1.558   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.195  -1.267   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.211  -3.013   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.723  -3.304   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.228  -4.760   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.740  -5.051   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.748  -3.887   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.244  -2.431   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.732  -2.140   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.260  -4.178   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -11.268  -3.013   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.781  -3.304   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -13.789  -2.140   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.285  -0.685   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.772  -0.394   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.764  -1.558   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -11.268   1.061   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -14.293   0.479   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -15.301  -2.431   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -8.244  -6.506   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.228  -0.685   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.219   2.225   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.326  -2.140   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.366  -3.887   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       8.895  -1.849   0.000  0.00  0.00           O+0
CONECT    1    2    6   11   61                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   60                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    1    7   14                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10    1                                                       
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    6   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19                                                            
CONECT   22   18                                                            
CONECT   23    5   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   32                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26    4   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30   59                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   25                                                       
CONECT   33   30   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   58                                                  
CONECT   36   35   37   57                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   56                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   43   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51                                                            
CONECT   54   50                                                            
CONECT   55   49                                                            
CONECT   56   42                                                            
CONECT   57   36                                                            
CONECT   58   35                                                            
CONECT   59   29                                                            
CONECT   60    3                                                            
CONECT   61    1                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₈O₁₈

Average Mass

862.9190 Da

Monoisotopic Mass

862.36232 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](CC[C@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@]1(O)C[C@@H](O)C1=C2C(=O)C2=C(C(O)=C(C=C2)[C@H]2C[C@H](O[C@H]3CC[C@@H](O[C@@H]4C[C@@H](O)[C@@H](O)[C@H](C)O4)[C@@H](C)O3)[C@H](O)[C@H](C)O2)C1=O

InChI Identifier

InChI=1S/C43H58O18/c1-17-23(44)8-10-31(56-17)61-43-29(47)15-41(5,53)16-42(43,54)14-25(46)34-35(43)39(51)22-7-6-21(38(50)33(22)40(34)52)27-13-28(37(49)20(4)55-27)60-30-11-9-26(18(2)57-30)59-32-12-24(45)36(48)19(3)58-32/h6-7,17-20,23-28,30-32,36-37,44-46,48-50,53-54H,8-16H2,1-5H3/t17-,18+,19-,20-,23+,24+,25+,26+,27+,28-,30-,31+,32+,36-,37+,41-,42+,43-/m0/s1

InChI Key

YYDWXWUQQJUOKE-SKMIYJJLSA-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 fradiae	LOTUS Database	35616633
Streptomyces fradiae T-2717	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Anthraquinone glycosides

Alternative Parents

Substituents

Anthraquinone glycoside
Hydroxyanthraquinone
O-glycosyl compound
Glycosyl compound
Disaccharide
Naphthalene
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
Oxane
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.76	ALOGPS
logP	-0.017	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	277.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	208.76 m³·mol⁻¹	ChemAxon
Polarizability	87.7 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162938021

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Urdamycin F (NP0061968)

MOL for NP0061968 (Urdamycin F)

3D MOL for NP0061968 (Urdamycin F)

3D SDF for NP0061968 (Urdamycin F)

3D-SDF for NP0061968 (Urdamycin F)

PDB for NP0061968 (Urdamycin F)

3D PDB for NP0061968 (Urdamycin F)

SMILES for NP0061968 (Urdamycin F)

INCHI for NP0061968 (Urdamycin F)

Structure for NP0061968 (Urdamycin F)

3D Structure for NP0061968 (Urdamycin F)