NP-MRD: Showing NP-Card for cyanogriside A, caerulomycin D (NP0040980)

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Record Information

Version

2.0

Created at

2021-06-20 23:00:17 UTC

Updated at

2021-06-30 00:15:13 UTC

NP-MRD ID

NP0040980

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cyanogriside A, caerulomycin D

Provided By

JEOL Database JEOL Logo

Description

Cyanogriside A belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. cyanogriside A, caerulomycin D is found in Actinoalloteichus cyanogriseus WH1-2216-6. cyanogriside A, caerulomycin D was first documented in 2011 (Fu, P., et al.). Based on a literature review very few articles have been published on Cyanogriside A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101003D          

 50 53  0  0  0  0            999 V2000
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    4.1830    0.3512    0.5365 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5421    0.3186    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    1.6530    0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2402    1.8816   -3.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101003D          

 50 53  0  0  0  0            999 V2000
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 21 20  2  0  0  0  0
 16 15  2  0  0  0  0
 20 19  1  0  0  0  0
 15 11  1  0  0  0  0
 25 28  1  0  0  0  0
  7  6  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3 28  1  0  0  0  0
 19 18  2  0  0  0  0
  4  5  1  0  0  0  0
 18 17  1  0  0  0  0
  3  2  1  0  0  0  0
 16 17  1  0  0  0  0
 28 29  1  0  0  0  0
 23  9  2  0  0  0  0
 25 26  1  1  0  0  0
 10  9  1  0  0  0  0
  7 38  1  6  0  0  0
 11 12  1  0  0  0  0
 17 22  2  0  0  0  0
 12 13  2  0  0  0  0
 23 16  1  0  0  0  0
 13 14  1  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  0  0  0  0
  9  8  1  0  0  0  0
 26 27  1  0  0  0  0
 10 39  1  0  0  0  0
 21 45  1  0  0  0  0
 20 44  1  0  0  0  0
 19 43  1  0  0  0  0
 18 42  1  0  0  0  0
  4 34  1  6  0  0  0
  3 33  1  1  0  0  0
 28 49  1  6  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
 29 50  1  0  0  0  0
 12 40  1  0  0  0  0
 14 41  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\N=C(/[H])C1=C([H])C2=C(O[C@]3(OC([H])([H])[H])[C@]([H])(O2)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])O[H])C(=N1)C1=NC([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O7/c1-10-15(25-2)17(23)19(26-3)18(27-10)28-13-8-11(9-21-24)22-14(16(13)29-19)12-6-4-5-7-20-12/h4-10,15,17-18,23-24H,1-3H3/b21-9+/t10-,15-,17+,18-,19-/m0/s1

> <INCHI_KEY>
YNXSNSIBBVMOQU-NEYUUGGFSA-N

> <FORMULA>
C19H21N3O7

> <MOLECULAR_WEIGHT>
403.391

> <EXACT_MASS>
403.137950028

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.75762499346518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,5S,6R,7R,8S)-13-[(1E)-(hydroxyimino)methyl]-6,8-dimethoxy-5-methyl-11-(pyridin-2-yl)-2,4,9-trioxa-12-azatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),11,13-trien-7-ol

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
2.286103535333333

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.064394439545616

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.496812144044496

> <JCHEM_PKA_STRONGEST_BASIC>
2.3559260712998586

> <JCHEM_POLAR_SURFACE_AREA>
124.75000000000001

> <JCHEM_REFRACTIVITY>
97.91009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5S,6R,7R,8S)-13-[(1E)-(hydroxyimino)methyl]-6,8-dimethoxy-5-methyl-11-(pyridin-2-yl)-2,4,9-trioxa-12-azatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),11,13-trien-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.3462   -3.1989    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -2.0280    0.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737   -0.8023    1.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1830    0.3512    0.5365 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5421    0.3186    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    1.6530    0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    1.8327    0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4589    1.7888   -1.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    1.6263   -1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.8816   -3.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459    1.7075   -3.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    1.9778   -5.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    2.4109   -6.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    2.5688   -7.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    1.2795   -3.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    0.9923   -2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    0.4165   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.7791   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132    0.1897   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829   -0.7537   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -1.0728    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.5175   -0.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    1.1860   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    0.9489    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    0.8114    0.7108 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1716    0.9296    2.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    2.1554    2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -0.6308    0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9350   -1.5917    1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -3.0664    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -4.0105    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   -3.4910    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.7953    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.2349   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    0.4539    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    1.1426    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -0.6215    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    2.8540    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    2.2134   -3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    1.7921   -5.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    2.8799   -7.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    1.5116   -2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6956    0.4633   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -1.2328    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -1.8087    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    2.0585    3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    2.9750    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    2.3838    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.8669   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -1.2718    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 25 24  1  0
 25  7  1  0
 22 21  1  0
 11 10  2  0
 21 20  2  0
 16 15  2  0
 20 19  1  0
 15 11  1  0
 25 28  1  0
  7  6  1  0
  6  4  1  0
  4  3  1  0
  3 28  1  0
 19 18  2  0
  4  5  1  0
 18 17  1  0
  3  2  1  0
 16 17  1  0
 28 29  1  0
 23  9  2  0
 25 26  1  1
 10  9  1  0
  7 38  1  6
 11 12  1  0
 17 22  2  0
 12 13  2  0
 23 16  1  0
 13 14  1  0
 23 24  1  0
  2  1  1  0
  9  8  1  0
 26 27  1  0
 10 39  1  0
 21 45  1  0
 20 44  1  0
 19 43  1  0
 18 42  1  0
  4 34  1  6
  3 33  1  1
 28 49  1  6
  5 35  1  0
  5 36  1  0
  5 37  1  0
 29 50  1  0
 12 40  1  0
 14 41  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.346  -3.199   1.185  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.898  -2.028   0.597  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.274  -0.802   1.031  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.183   0.351   0.537  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.542   0.319   1.234  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.632   1.653   0.766  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.348   1.833   0.153  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.459   1.789  -1.276  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.253   1.626  -1.904  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.240   1.882  -3.267  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.046   1.708  -3.942  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.061   1.978  -5.388  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.938   2.411  -6.094  0.00  0.00           N+0
HETATM   14  O   UNK     0       0.519   2.569  -7.420  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.099   1.280  -3.359  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.065   0.992  -2.025  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.314   0.417  -1.472  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.570   0.779  -1.966  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.713   0.190  -1.431  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.583  -0.754  -0.421  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.309  -1.073   0.012  0.00  0.00           C+0
HETATM   22  N   UNK     0      -2.182  -0.518  -0.487  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.095   1.186  -1.261  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.050   0.949   0.085  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.331   0.811   0.711  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.172   0.930   2.146  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.616   2.155   2.594  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.854  -0.631   0.454  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.935  -1.592   1.027  0.00  0.00           O+0
HETATM   30  H   UNK     0       3.166  -3.066   2.256  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.068  -4.011   1.056  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.429  -3.491   0.668  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.232  -0.795   2.128  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.372   0.235  -0.539  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.427   0.454   2.316  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.171   1.143   0.880  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.071  -0.622   1.052  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.038   2.854   0.401  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.136   2.213  -3.782  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.049   1.792  -5.847  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.330   2.880  -7.863  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.659   1.512  -2.763  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.696   0.463  -1.805  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.453  -1.233   0.015  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.154  -1.809   0.797  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.405   2.059   3.663  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.328   2.975   2.470  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.323   2.384   2.082  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.873  -0.867  -0.616  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.035  -1.272   0.807  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3    4   28    2   33                                             
CONECT    4    6    3    5   34                                             
CONECT    5    4   35   36   37                                             
CONECT    6    7    4                                                       
CONECT    7    8   25    6   38                                             
CONECT    8    7    9                                                       
CONECT    9   23   10    8                                                  
CONECT   10   11    9   39                                                  
CONECT   11   10   15   12                                                  
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   41                                                       
CONECT   15   16   11                                                       
CONECT   16   15   17   23                                                  
CONECT   17   18   16   22                                                  
CONECT   18   19   17   42                                                  
CONECT   19   20   18   43                                                  
CONECT   20   21   19   44                                                  
CONECT   21   22   20   45                                                  
CONECT   22   21   17                                                       
CONECT   23    9   16   24                                                  
CONECT   24   25   23                                                       
CONECT   25   24    7   28   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   46   47   48                                             
CONECT   28   25    3   29   49                                             
CONECT   29   28   50                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    7                                                            
CONECT   39   10                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   27                                                            
CONECT   47   27                                                            
CONECT   48   27                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

RDKit          3D

50 53  0  0  0  0  0  0  0  0999 V2000
    3.3462   -3.1989    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -2.0280    0.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737   -0.8023    1.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1830    0.3512    0.5365 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5421    0.3186    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    1.6530    0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    1.8327    0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4589    1.7888   -1.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    1.6263   -1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.8816   -3.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459    1.7075   -3.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    1.9778   -5.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    2.4109   -6.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    2.5688   -7.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    1.2795   -3.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    0.9923   -2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    0.4165   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.7791   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132    0.1897   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829   -0.7537   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -1.0728    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.5175   -0.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    1.1860   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    0.9489    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    0.8114    0.7108 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1716    0.9296    2.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    2.1554    2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -0.6308    0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9350   -1.5917    1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -3.0664    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -4.0105    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   -3.4910    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.7953    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.2349   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    0.4539    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    1.1426    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -0.6215    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    2.8540    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    2.2134   -3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    1.7921   -5.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    2.8799   -7.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    1.5116   -2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6956    0.4633   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -1.2328    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -1.8087    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    2.0585    3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    2.9750    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    2.3838    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.8669   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -1.2718    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 25 24  1  0
 25  7  1  0
 22 21  1  0
 11 10  2  0
 21 20  2  0
 16 15  2  0
 20 19  1  0
 15 11  1  0
 25 28  1  0
  7  6  1  0
  6  4  1  0
  4  3  1  0
  3 28  1  0
 19 18  2  0
  4  5  1  0
 18 17  1  0
  3  2  1  0
 16 17  1  0
 28 29  1  0
 23  9  2  0
 25 26  1  1
 10  9  1  0
  7 38  1  6
 11 12  1  0
 17 22  2  0
 12 13  2  0
 23 16  1  0
 13 14  1  0
 23 24  1  0
  2  1  1  0
  9  8  1  0
 26 27  1  0
 10 39  1  0
 21 45  1  0
 20 44  1  0
 19 43  1  0
 18 42  1  0
  4 34  1  6
  3 33  1  1
 28 49  1  6
  5 35  1  0
  5 36  1  0
  5 37  1  0
 29 50  1  0
 12 40  1  0
 14 41  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₂₁N₃O₇

Average Mass

403.3910 Da

Monoisotopic Mass

403.13795 Da

IUPAC Name

(3S,5S,6R,7R,8S)-13-[(1E)-(hydroxyimino)methyl]-6,8-dimethoxy-5-methyl-11-(pyridin-2-yl)-2,4,9-trioxa-12-azatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),11,13-trien-7-ol

Traditional Name

(3S,5S,6R,7R,8S)-13-[(1E)-(hydroxyimino)methyl]-6,8-dimethoxy-5-methyl-11-(pyridin-2-yl)-2,4,9-trioxa-12-azatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),11,13-trien-7-ol

CAS Registry Number

Not Available

SMILES

[H]O\N=C(/[H])C1=C([H])C2=C(O[C@]3(OC([H])([H])[H])[C@]([H])(O2)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])O[H])C(=N1)C1=NC([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C19H21N3O7/c1-10-15(25-2)17(23)19(26-3)18(27-10)28-13-8-11(9-21-24)22-14(16(13)29-19)12-6-4-5-7-20-12/h4-10,15,17-18,23-24H,1-3H3/b21-9+/t10-,15-,17+,18-,19-/m0/s1

InChI Key

YNXSNSIBBVMOQU-NEYUUGGFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Actinoalloteichus cyanogriseus WH1-2216-6	JEOL database	Fu, P., et al, Org. Lett. 13, 5948 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Bipyridines and oligopyridines

Direct Parent

Bipyridines and oligopyridines

Alternative Parents

Substituents

Bipyridine
Ketal
Monosaccharide
Oxane
Para-dioxin
Heteroaromatic compound
Aldoxime
Secondary alcohol
Acetal
Ether
Dialkyl ether
Azacycle
Oxacycle
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
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	1.54	ALOGPS
logP	2.29	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	2.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.91 m³·mol⁻¹	ChemAxon
Polarizability	40.76 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28289457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136058419

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fu, P., et al. (2011). Fu, P., et al, Org. Lett. 13, 5948 (2011). Org. Lett..

Showing NP-Card for cyanogriside A, caerulomycin D (NP0040980)

MOL for NP0040980 (cyanogriside A, caerulomycin D)

3D MOL for NP0040980 (cyanogriside A, caerulomycin D)

3D SDF for NP0040980 (cyanogriside A, caerulomycin D)

3D-SDF for NP0040980 (cyanogriside A, caerulomycin D)

PDB for NP0040980 (cyanogriside A, caerulomycin D)

3D PDB for NP0040980 (cyanogriside A, caerulomycin D)

SMILES for NP0040980 (cyanogriside A, caerulomycin D)

INCHI for NP0040980 (cyanogriside A, caerulomycin D)

Structure for NP0040980 (cyanogriside A, caerulomycin D)

3D Structure for NP0040980 (cyanogriside A, caerulomycin D)