NP-MRD: Showing NP-Card for Gephyromycin (NP0005865)

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Record Information

Version

2.0

Created at

2020-12-09 03:00:05 UTC

Updated at

2021-07-15 16:53:11 UTC

NP-MRD ID

NP0005865

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gephyromycin

Provided By

NPAtlas

Description

(1R,10S,13S,15S,18R)-7,10,13,18-tetrahydroxy-15-methyl-19-oxapentacyclo[13.3.1.0¹,¹⁰.0³,⁸.0¹³,¹⁸]Nonadeca-3(8),4,6-triene-2,9,17-trione belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Gephyromycin is found in Streptomyces and Streptomyces griseus. Gephyromycin was first documented in 2005 (PMID: 15907962). Based on a literature review very few articles have been published on (1R,10S,13S,15S,18R)-7,10,13,18-tetrahydroxy-15-methyl-19-oxapentacyclo[13.3.1.0¹,¹⁰.0³,⁸.0¹³,¹⁸]Nonadeca-3(8),4,6-triene-2,9,17-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118233D          

 45 49  0  0  0  0            999 V2000
   -2.8246    2.3524   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    1.1357   -0.0544 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9189   -0.1863    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -0.5313    3.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -0.9466    0.8709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5285   -2.0219    1.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.3221   -0.1960 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5371   -1.9767   -1.3913 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118233D          

 45 49  0  0  0  0            999 V2000
   -2.8246    2.3524   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    1.1357   -0.0544 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11 38  1  0  0  0  0
 13 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C([H])=C1[H])C(=O)[C@]13O[C@]4(C([H])([H])[H])C([H])([H])C(=O)[C@@]1(O[H])[C@](O[H])(C([H])([H])C([H])([H])[C@@]3(O[H])C2=O)C4([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-15-7-11(21)18(26)16(24,8-15)5-6-17(25)14(23)12-9(3-2-4-10(12)20)13(22)19(17,18)27-15/h2-4,20,24-26H,5-8H2,1H3/t15-,16+,17-,18-,19-/m1/s1

> <INCHI_KEY>
NGVFPCWSVDEXDQ-RHQZKXFESA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.345

> <EXACT_MASS>
374.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.73991341335187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10S,13S,15S,18R)-7,10,13,18-tetrahydroxy-15-methyl-19-oxapentacyclo[13.3.1.0^{1,10}.0^{3,8}.0^{13,18}]nonadeca-3(8),4,6-triene-2,9,17-trione

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.1196820073333332

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.70402641513316

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.037990830548003

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5486013628213806

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
88.82730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10S,13S,15S,18R)-7,10,13,18-tetrahydroxy-15-methyl-19-oxapentacyclo[13.3.1.0^{1,10}.0^{3,8}.0^{13,18}]nonadeca-3(8),4,6-triene-2,9,17-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
   -2.8246    2.3524   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    1.1357   -0.0544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5415    1.0858    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -0.1863    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -0.5313    3.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -0.9466    0.8709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5285   -2.0219    1.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.3221   -0.1960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0640   -2.2202    0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -1.9767   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -1.0187   -1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -0.7835   -0.8863 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7556   -2.0569   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -0.1976   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   -0.1070   -2.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.2999   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    0.4621   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    0.1249   -2.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    0.9361    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187    1.2582    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    1.1075    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    0.6252    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    0.4602    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    0.7207    2.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    0.0202    0.1971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8451    1.1173   -0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825   -0.0871   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    2.3560   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    2.3386   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    3.2865   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    1.9687    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.9931    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -1.7974    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -2.4339    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -2.8994   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -2.1968   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -0.0843   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -1.5674   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431   -2.4020   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    0.2286   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152    1.0680   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589    1.6399    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    1.3549    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106   -0.0937   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868   -0.0095   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 25 23  1  0
 25 26  1  6
  8 27  1  0
 26  2  1  0
 27  2  1  0
 25  6  1  0
 25 12  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 27 44  1  0
 27 45  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      -2.825   2.352  -0.634  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.196   1.136  -0.054  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.542   1.086   1.443  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.919  -0.186   1.903  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.052  -0.531   3.057  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.163  -0.947   0.871  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.529  -2.022   1.439  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.167  -1.322  -0.196  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.064  -2.220   0.391  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.537  -1.977  -1.391  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.519  -1.019  -1.979  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.500  -0.784  -0.886  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.756  -2.057  -0.324  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.745  -0.198  -1.377  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.007  -0.107  -2.606  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.721   0.300  -0.429  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.061   0.462  -0.726  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.465   0.125  -2.001  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.972   0.936   0.188  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.519   1.258   1.446  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.172   1.107   1.783  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.275   0.625   0.835  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.849   0.460   1.174  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.530   0.721   2.379  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.175   0.020   0.197  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.845   1.117  -0.278  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.882  -0.087  -0.660  0.00  0.00           C+0
HETATM   28  H   UNK     0      -3.906   2.356  -0.306  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.869   2.339  -1.743  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.397   3.287  -0.226  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.120   1.969   1.965  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.630   0.993   1.532  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.202  -1.797   2.345  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.833  -2.434   1.329  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.971  -2.899  -1.124  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.316  -2.197  -2.120  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.976  -0.084  -2.346  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.010  -1.567  -2.797  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.543  -2.402  -0.826  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.455   0.229  -2.270  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.015   1.068  -0.026  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.159   1.640   2.237  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.800   1.355   2.763  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.911  -0.094  -0.202  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.987  -0.010  -1.752  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3   26   27                                             
CONECT    3    2    4   31   32                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   25                                             
CONECT    7    6   33                                                       
CONECT    8    6    9   10   27                                             
CONECT    9    8   34                                                       
CONECT   10    8   11   35   36                                             
CONECT   11   10   12   37   38                                             
CONECT   12   11   13   14   25                                             
CONECT   13   12   39                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   40                                                       
CONECT   19   17   20   41                                                  
CONECT   20   19   21   42                                                  
CONECT   21   20   22   43                                                  
CONECT   22   21   23   16                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26    6   12                                             
CONECT   26   25    2                                                       
CONECT   27    8    2   44   45                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    7                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   13                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   27                                                            
CONECT   45   27                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

RDKit          3D

45 49  0  0  0  0  0  0  0  0999 V2000
   -2.8246    2.3524   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    1.1357   -0.0544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5415    1.0858    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -0.1863    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -0.5313    3.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -0.9466    0.8709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5285   -2.0219    1.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.3221   -0.1960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0640   -2.2202    0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -1.9767   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -1.0187   -1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -0.7835   -0.8863 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7556   -2.0569   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -0.1976   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   -0.1070   -2.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.2999   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    0.4621   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    0.1249   -2.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    0.9361    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187    1.2582    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    1.1075    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    0.6252    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    0.4602    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    0.7207    2.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8451    1.1173   -0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825   -0.0871   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    2.3560   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    2.3386   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    3.2865   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    1.9687    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.9931    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -1.7974    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -2.4339    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -2.8994   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -2.1968   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -0.0843   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -1.5674   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431   -2.4020   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    0.2286   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152    1.0680   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589    1.6399    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    1.3549    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106   -0.0937   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868   -0.0095   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 25 23  1  0
 25 26  1  6
  8 27  1  0
 26  2  1  0
 27  2  1  0
 25  6  1  0
 25 12  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 27 44  1  0
 27 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₈

Average Mass

374.3450 Da

Monoisotopic Mass

374.10017 Da

IUPAC Name

(1S,10S,13S,15S,18R)-7,10,13,18-tetrahydroxy-15-methyl-19-oxapentacyclo[13.3.1.0^{1,10}.0^{3,8}.0^{13,18}]nonadeca-3(8),4,6-triene-2,9,17-trione

Traditional Name

(1S,10S,13S,15S,18R)-7,10,13,18-tetrahydroxy-15-methyl-19-oxapentacyclo[13.3.1.0^{1,10}.0^{3,8}.0^{13,18}]nonadeca-3(8),4,6-triene-2,9,17-trione

CAS Registry Number

Not Available

SMILES

C[C@]12CC(=O)[C@@]3(O)[C@](O)(CC[C@@]4(O)C(=O)C5=C(C=CC=C5O)C(=O)[C@@]34O1)C2

InChI Identifier

InChI=1S/C19H18O8/c1-15-7-11(21)18(26)16(24,8-15)5-6-17(25)14(23)12-9(3-2-4-10(12)20)13(22)19(17,18)27-15/h2-4,20,24-26H,5-8H2,1H3/t15-,16+,17-,18-,19-/m1/s1

InChI Key

NGVFPCWSVDEXDQ-RHQZKXFESA-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	15907962
Streptomyces griseus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Naphthalene
Tetralin
Quinone
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Vinylogous acid
Cyclic alcohol
Tertiary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Ether
Polyol
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	1.06	ALOGPS
logP	0.12	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	8.04	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	88.83 m³·mol⁻¹	ChemAxon
Polarizability	35.74 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003878

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9478308

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11303332

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bringmann G, Lang G, Maksimenka K, Hamm A, Gulder TA, Dieter A, Bull AT, Stach JE, Kocher N, Muller WE, Fiedler HP: Gephyromycin, the first bridged angucyclinone, from Streptomyces griseus strain NTK 14. Phytochemistry. 2005 Jun;66(11):1366-73. doi: 10.1016/j.phytochem.2005.04.010. [PubMed:15907962 ]

Showing NP-Card for Gephyromycin (NP0005865)

MOL for NP0005865 (Gephyromycin)

3D MOL for NP0005865 (Gephyromycin)

3D SDF for NP0005865 (Gephyromycin)

3D-SDF for NP0005865 (Gephyromycin)

PDB for NP0005865 (Gephyromycin)

3D PDB for NP0005865 (Gephyromycin)

SMILES for NP0005865 (Gephyromycin)

INCHI for NP0005865 (Gephyromycin)

Structure for NP0005865 (Gephyromycin)

3D Structure for NP0005865 (Gephyromycin)