NP-MRD: Showing NP-Card for ({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid (NP0308350)

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Record Information

Version

2.0

Created at

2022-09-11 02:03:56 UTC

Updated at

2022-09-11 02:03:56 UTC

NP-MRD ID

NP0308350

Secondary Accession Numbers

None

Natural Product Identification

Common Name

({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid

Description

({20-Chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]Docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group. ({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on ({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]Docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112204032D          

 38 39  0  0  0  0            999 V2000
    9.5863   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -0.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    0.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    0.6808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    1.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    2.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829    3.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    4.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183    4.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    5.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6253    4.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434    2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    2.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150    1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039    1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1432    0.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7251    1.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
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 13 14  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 31 29  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END

     RDKit          3D

 79 80  0  0  0  0  0  0  0  0999 V2000
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    1.9766    2.6904    2.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0155    2.4606   -1.0207 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3607    2.3007   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    1.5839   -1.6637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4018    0.5278   -0.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5405    4.5990   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4273    1.9125    4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.8149    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3302    2.8678   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 50  1  6
 13 51  1  0
M  END


  Mrv1652309112204032D          

 38 39  0  0  0  0            999 V2000
    9.5863   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -0.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    0.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5333    1.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    2.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2041    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6253    4.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3757    2.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150    1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039    1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1432    0.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7251    1.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 29  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308350

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(C)CC2=CC(=CC(Cl)=C2O)N=C(O)C(C)=CCCC(OC)C(OC(O)=N)C(C)=CC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H41ClN2O7/c1-15-10-19-13-20(14-21(29)25(19)33)31-27(34)16(2)8-7-9-22(36-5)26(38-28(30)35)18(4)12-17(3)24(32)23(11-15)37-6/h8,12-15,17,22-24,26,32-33H,7,9-11H2,1-6H3,(H2,30,35)(H,31,34)

> <INCHI_KEY>
BNJLLGCOAADABB-UHFFFAOYSA-N

> <FORMULA>
C28H41ClN2O7

> <MOLECULAR_WEIGHT>
553.09

> <EXACT_MASS>
552.2602294

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.87522977721565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid

> <JCHEM_LOGP>
2.461754156832756

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.4189490739633097

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.701026126516827

> <JCHEM_PKA_STRONGEST_BASIC>
15.033707941099337

> <JCHEM_POLAR_SURFACE_AREA>
144.82

> <JCHEM_REFRACTIVITY>
161.25199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      17.894  -1.275   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.701   0.253   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.281   0.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.961  -0.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.641  -1.705   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.109  -1.865   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.483  -0.458   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.596   0.606   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.975   0.294   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.710  -0.583   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      10.815   1.826   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.409   2.453   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.162   1.548   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.756   2.175   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       5.509   1.271   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       6.596   3.707   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.189   4.334   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.842   4.612   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.248   3.985   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.682   6.143   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.928   7.048   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.768   8.579   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.335   6.421   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.581   7.325   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.421   8.857   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.667   9.761   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.987   6.698   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.234   7.603   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.148   5.167   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.901   4.262   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.554   4.539   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.714   3.008   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.468   2.103   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.121   2.381   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.367   3.285   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      18.774   2.658   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      18.934   1.127   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      20.020   3.563   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   12                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    3   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Value	Source
({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidate	Generator

Chemical Formula

C₂₈H₄₁ClN₂O₇

Average Mass

553.0900 Da

Monoisotopic Mass

552.26023 Da

IUPAC Name

({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid

Traditional Name

({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid

CAS Registry Number

Not Available

SMILES

COC1CC(C)CC2=CC(=CC(Cl)=C2O)N=C(O)C(C)=CCCC(OC)C(OC(O)=N)C(C)=CC(C)C1O

InChI Identifier

InChI=1S/C28H41ClN2O7/c1-15-10-19-13-20(14-21(29)25(19)33)31-27(34)16(2)8-7-9-22(36-5)26(38-28(30)35)18(4)12-17(3)24(32)23(11-15)37-6/h8,12-15,17,22-24,26,32-33H,7,9-11H2,1-6H3,(H2,30,35)(H,31,34)

InChI Key

BNJLLGCOAADABB-UHFFFAOYSA-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

Species Name	Source	Reference
Streptomyces hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Aryl halides

Sub Class

Aryl chlorides

Direct Parent

Aryl chlorides

Alternative Parents

Substituents

Aryl chloride
Benzenoid
Cyclic carboximidic acid
Secondary alcohol
Carboximidic acid derivative
Dialkyl ether
Ether
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Imine
Organochloride
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	2.46	ChemAxon
pKa (Strongest Acidic)	-4.7	ChemAxon
pKa (Strongest Basic)	15.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	161.25 m³·mol⁻¹	ChemAxon
Polarizability	57.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

74340475

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid (NP0308350)

MOL for NP0308350 (({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid)

3D MOL for NP0308350 (({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid)

3D SDF for NP0308350 (({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid)

3D-SDF for NP0308350 (({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid)

PDB for NP0308350 (({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid)

3D PDB for NP0308350 (({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid)

SMILES for NP0308350 (({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid)

INCHI for NP0308350 (({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid)

Structure for NP0308350 (({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid)

3D Structure for NP0308350 (({20-chloro-3,13,19-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18(22),19-hexaen-9-yl}oxy)methanimidic acid)