NP-MRD: Showing NP-Card for urdamycin g (NP0249489)

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Record Information

Version

1.0

Created at

2022-09-07 12:03:31 UTC

Updated at

2022-09-07 12:03:32 UTC

NP-MRD ID

NP0249489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

urdamycin g

Description

Urdamycin G, also known as aggreticin or OM 4842, 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 G is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. It was first documented in 1989 (PMID: 2925521). Based on a literature review a small amount of articles have been published on Urdamycin G (PMID: 11094336) (PMID: 10662691).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214032D          

 51 57  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 11 62  1  0
 42 85  1  0
 41 84  1  0
 40 83  1  0
 38 81  1  0
 38 82  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
 37 80  1  0
 34 75  1  0
 34 76  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  6
 28 70  1  0
 29 71  1  6
 30 72  1  0
 30 73  1  0
 30 74  1  0
 15 63  1  0
M  END


  Mrv1652309072214032D          

 51 57  0  0  1  0            999 V2000
   10.1660    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6259    2.1275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8158    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    2.5952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4656    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    1.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3854    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  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
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  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
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0647   -0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3347   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.3939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9845   -3.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0957   -1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6160   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4444    1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0057   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    1.0361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5458    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    2.9071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7061    3.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 18 42  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  6  0  0  0
  4 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0249489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)C1=CC=C2C(=O)C3=C(C=C[C@]4(O)C[C@@](C)(O)CC(=O)[C@]34O[C@H]3CC[C@H](O)[C@H](C)O3)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3/t16-,17-,18+,22-,23-,24+,25+,27-,28-,31+,35-,36-,37-/m0/s1

> <INCHI_KEY>
NXMILGRUJOPZOM-WCWCMWHBSA-N

> <FORMULA>
C37H46O14

> <MOLECULAR_WEIGHT>
714.761

> <EXACT_MASS>
714.288756161

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.98757633013965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.9042181229999982

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.676770036371668

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.78986858059743

> <JCHEM_PKA_STRONGEST_BASIC>
-2.904569079875537

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999995

> <JCHEM_REFRACTIVITY>
178.89670000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
urdamycin G

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      18.977   2.807   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.968   3.971   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.456   3.680   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.448   4.844   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.936   4.553   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.432   3.098   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.919   2.807   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.415   1.352   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.399   3.680   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.879   4.553   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.854  -0.103   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.350  -1.558   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.358  -2.722   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.854  -4.178   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.342  -4.469   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.838  -5.924   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  -3.304   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.179  -3.595   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.838  -1.849   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.473  -1.929   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.150  -0.716   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.524   1.228   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.830   3.389   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.342   3.680   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.854   3.971   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.424   0.188   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.936   0.479   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.944  -0.685   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.440   1.934   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.952   2.225   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.952   6.300   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.464   6.591   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.473   5.427   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      19.985   5.718   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   42                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   12   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23   32   39                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24                                                       
CONECT   32   22   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   22   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   18                                                       
CONECT   43    8   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    6   47                                                  
CONECT   47   46                                                            
CONECT   48    4   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    2   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Value	Source
Aggreticin	Kegg
OM 4842	Kegg

Chemical Formula

C₃₇H₄₆O₁₄

Average Mass

714.7610 Da

Monoisotopic Mass

714.28876 Da

IUPAC Name

(3R,4aR,12bS)-3,4a,8-trihydroxy-9-[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-12b-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

Traditional Name

urdamycin G

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)C1=CC=C2C(=O)C3=C(C=C[C@]4(O)C[C@@](C)(O)CC(=O)[C@]34O[C@H]3CC[C@H](O)[C@H](C)O3)C(=O)C2=C1O

InChI Identifier

InChI=1S/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3/t16-,17-,18+,22-,23-,24+,25+,27-,28-,31+,35-,36-,37-/m0/s1

InChI Key

NXMILGRUJOPZOM-WCWCMWHBSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glycoside (CHEBI:32282 )
anthraquinone (CHEBI:32282 )

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	0.9	ChemAxon
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	218.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	178.9 m³·mol⁻¹	ChemAxon
Polarizability	73.99 Å³	ChemAxon
Number of Rings	7	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

170815

KEGG Compound ID

C12414

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

197259

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Henkel T, Ciesiolka T, Rohr J, Zeeck A: Urdamycins, new angucycline antibiotics from Streptomyces fradiae. V. Derivatives of urdamycin A. J Antibiot (Tokyo). 1989 Feb;42(2):299-311. doi: 10.7164/antibiotics.42.299. [PubMed:2925521 ]
Hoffmeister D, Ichinose K, Domann S, Faust B, Trefzer A, Drager G, Kirschning A, Fischer C, Kunzel E, Bearden D, Rohr J, Bechthold A: The NDP-sugar co-substrate concentration and the enzyme expression level influence the substrate specificity of glycosyltransferases: cloning and characterization of deoxysugar biosynthetic genes of the urdamycin biosynthetic gene cluster. Chem Biol. 2000 Nov;7(11):821-31. doi: 10.1016/s1074-5521(00)00029-6. [PubMed:11094336 ]
Trefzer A, Hoffmeister D, Kunzel E, Stockert S, Weitnauer G, Westrich L, Rix U, Fuchser J, Bindseil KU, Rohr J, Bechthold A: Function of glycosyltransferase genes involved in urdamycin A biosynthesis. Chem Biol. 2000 Feb;7(2):133-42. doi: 10.1016/s1074-5521(00)00079-x. [PubMed:10662691 ]
LOTUS database [Link]

Showing NP-Card for urdamycin g (NP0249489)

MOL for NP0249489 (urdamycin g)

3D MOL for NP0249489 (urdamycin g)

3D SDF for NP0249489 (urdamycin g)

3D-SDF for NP0249489 (urdamycin g)

PDB for NP0249489 (urdamycin g)

3D PDB for NP0249489 (urdamycin g)

SMILES for NP0249489 (urdamycin g)

INCHI for NP0249489 (urdamycin g)

Structure for NP0249489 (urdamycin g)

3D Structure for NP0249489 (urdamycin g)