NP-MRD: Showing NP-Card for Coronafacoyl-L-isoleucine (NP0013509)

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Record Information

Version

2.0

Created at

2021-01-05 22:50:59 UTC

Updated at

2021-07-15 17:14:40 UTC

NP-MRD ID

NP0013509

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Coronafacoyl-L-isoleucine

Provided By

NPAtlas

Description

Coronafacoyl-L-isoleucine is found in Streptomyces. Coronafacoyl-L-isoleucine was first documented in 2011 (PMID: 21766797). Based on a literature review a small amount of articles have been published on Coronafacoyl-L-isoleucine (PMID: 31107631) (PMID: 25826255).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119363D          

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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  1  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  6  0  0  0
  6 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  1  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  6  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  6  0  0  0
 23 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013509

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C1=C([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@]2([H])C(=O)C([H])([H])C([H])([H])[C@]12[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO4/c1-4-10(3)16(18(22)23)19-17(21)14-9-11(5-2)8-13-12(14)6-7-15(13)20/h9-13,16H,4-8H2,1-3H3,(H,19,21)(H,22,23)/t10-,11+,12-,13-,16-/m0/s1

> <INCHI_KEY>
RKSQYDBORLFRPF-VXEUTMNQSA-N

> <FORMULA>
C18H27NO4

> <MOLECULAR_WEIGHT>
321.417

> <EXACT_MASS>
321.194008353

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.43576894055642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-{[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]formamido}-3-methylpentanoic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.8993072660000005

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.727766579330918

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1487079478538575

> <JCHEM_PKA_STRONGEST_BASIC>
0.2719655756699835

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
87.32869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-{[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl]formamido}-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
    4.6750    2.4929   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    1.4472   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    0.3130    0.5916 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1756   -0.3150    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.7260    0.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4329   -0.2105    0.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -0.2129   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -0.6805   -1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489    0.2823   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    0.7707    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    1.3108    0.8480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4258    0.4576    1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    1.0070    2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    1.6059   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    0.6306   -1.5152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9470   -0.6055   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396   -0.6740   -1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666   -1.7205   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -1.2056   -2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.2235   -1.7249 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9874   -1.9382    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633   -2.3614    1.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.6122    1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    3.4557   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    2.2234   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756    2.6471    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    0.9946   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.8830   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    0.6860    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284    0.4283   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820   -0.7290    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -1.1415   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726   -1.0586   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    0.1397    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    0.7954    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    2.3127    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887    0.5181    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115   -0.5951    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8139    2.1103    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197    0.6853    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2490    0.6396    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697    1.6359   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    2.6192   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    1.1153   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -2.6756   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -1.8642   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.8076   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491   -1.1655   -3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    0.8244   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -3.6310    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 20  9  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  1
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  6
  6 34  1  0
 10 35  1  0
 11 36  1  1
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  6
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  6
 23 50  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       4.675   2.493  -0.269  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.604   1.447  -0.394  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.829   0.313   0.592  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.176  -0.315   0.298  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.782  -0.726   0.338  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.433  -0.211   0.514  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.534  -0.213  -0.576  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.962  -0.681  -1.692  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.849   0.282  -0.518  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.293   0.771   0.626  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.660   1.311   0.848  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.426   0.458   1.814  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.810   1.007   2.038  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.371   1.606  -0.427  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.119   0.631  -1.515  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.947  -0.606  -1.394  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.140  -0.674  -1.362  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.967  -1.720  -1.323  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.849  -1.206  -2.185  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.712   0.224  -1.725  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.987  -1.938   1.182  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.063  -2.361   1.899  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.200  -2.612   1.186  0.00  0.00           O+0
HETATM   24  H   UNK     0       4.290   3.456  -0.670  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.548   2.223  -0.927  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.976   2.647   0.779  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.578   0.995  -1.401  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.606   1.883  -0.192  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.769   0.686   1.638  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.928   0.428  -0.033  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.582  -0.729   1.263  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.047  -1.141  -0.421  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.873  -1.059  -0.713  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.201   0.140   1.457  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.638   0.795   1.490  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.545   2.313   1.371  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.889   0.518   2.802  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.511  -0.595   1.563  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.814   2.110   2.080  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.520   0.685   1.233  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.249   0.640   2.991  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.470   1.636  -0.236  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.100   2.619  -0.794  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.470   1.115  -2.475  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.388  -2.676  -1.695  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.702  -1.864  -0.280  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.952  -1.808  -2.164  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.249  -1.165  -3.222  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.236   0.824  -2.536  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.231  -3.631   1.139  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3   27   28                                             
CONECT    3    2    4    5   29                                             
CONECT    4    3   30   31   32                                             
CONECT    5    3    6   21   33                                             
CONECT    6    5    7   34                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   14   36                                             
CONECT   12   11   13   37   38                                             
CONECT   13   12   39   40   41                                             
CONECT   14   11   15   42   43                                             
CONECT   15   14   16   20   44                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   45   46                                             
CONECT   19   18   20   47   48                                             
CONECT   20   19    9   15   49                                             
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   50                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   23                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

RDKit          3D

50 51  0  0  0  0  0  0  0  0999 V2000
    4.6750    2.4929   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    1.4472   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    0.3130    0.5916 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1756   -0.3150    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.7260    0.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4329   -0.2105    0.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -0.2129   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -0.6805   -1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489    0.2823   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    0.7707    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    1.3108    0.8480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4258    0.4576    1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    1.0070    2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    1.6059   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    0.6306   -1.5152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9470   -0.6055   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396   -0.6740   -1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666   -1.7205   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -1.2056   -2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.2235   -1.7249 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9874   -1.9382    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633   -2.3614    1.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.6122    1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    3.4557   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    2.2234   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756    2.6471    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    0.9946   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.8830   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    0.6860    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284    0.4283   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820   -0.7290    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -1.1415   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726   -1.0586   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    0.1397    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    0.7954    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    2.3127    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887    0.5181    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115   -0.5951    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8139    2.1103    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197    0.6853    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2490    0.6396    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697    1.6359   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    2.6192   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    1.1153   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -2.6756   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -1.8642   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.8076   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491   -1.1655   -3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    0.8244   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -3.6310    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 20  9  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  1
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  6
  6 34  1  0
 10 35  1  0
 11 36  1  1
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  6
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  6
 23 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-({[(3as,6R,7as)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl](hydroxy)methylidene}amino)-3-methylpentanoate	Generator

Chemical Formula

C₁₈H₂₇NO₄

Average Mass

321.4170 Da

Monoisotopic Mass

321.19401 Da

IUPAC Name

(2S,3S)-2-{[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]formamido}-3-methylpentanoic acid

Traditional Name

(2S,3S)-2-{[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl]formamido}-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)[C@H](NC(=O)C1=C[C@H](CC)C[C@H]2[C@@H]1CCC2=O)C(O)=O

InChI Identifier

InChI=1S/C18H27NO4/c1-4-10(3)16(18(22)23)19-17(21)14-9-11(5-2)8-13-12(14)6-7-15(13)20/h9-13,16H,4-8H2,1-3H3,(H,19,21)(H,22,23)/t10?,11-,12+,13+,16+/m1/s1

InChI Key

RKSQYDBORLFRPF-VXEUTMNQSA-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	25423263

Chemical Taxonomy

Classification

Not classified

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	2.57	ALOGPS
logP	2.9	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.33 m³·mol⁻¹	ChemAxon
Polarizability	35.44 Å³	ChemAxon
Number of Rings	2	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

NPA024772

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

101618766

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng Z, Bown L, Piercey B, Bignell DRD: Positive and Negative Regulation of the Virulence-Associated Coronafacoyl Phytotoxin in the Potato Common Scab Pathogen Streptomyces scabies. Mol Plant Microbe Interact. 2019 Oct;32(10):1348-1359. doi: 10.1094/MPMI-03-19-0070-R. Epub 2019 Aug 19. [PubMed:31107631 ]
Cheng Z, Bown L, Tahlan K, Bignell DR: Regulation of coronafacoyl phytotoxin production by the PAS-LuxR family regulator CfaR in the common scab pathogen Streptomyces scabies. PLoS One. 2015 Mar 31;10(3):e0122450. doi: 10.1371/journal.pone.0122450. eCollection 2015. [PubMed:25826255 ]
Kosaki Y, Ogawa N, Wang Q, Kobayashi Y: Synthesis of coronafacic acid via TBAF-assisted elimination of the mesylate and its conversion to the isoleucine conjugate. Org Lett. 2011 Aug 19;13(16):4232-5. doi: 10.1021/ol201576c. Epub 2011 Jul 18. [PubMed:21766797 ]

Showing NP-Card for Coronafacoyl-L-isoleucine (NP0013509)

MOL for NP0013509 (Coronafacoyl-L-isoleucine)

3D MOL for NP0013509 (Coronafacoyl-L-isoleucine)

3D SDF for NP0013509 (Coronafacoyl-L-isoleucine)

3D-SDF for NP0013509 (Coronafacoyl-L-isoleucine)

PDB for NP0013509 (Coronafacoyl-L-isoleucine)

3D PDB for NP0013509 (Coronafacoyl-L-isoleucine)

SMILES for NP0013509 (Coronafacoyl-L-isoleucine)

INCHI for NP0013509 (Coronafacoyl-L-isoleucine)

Structure for NP0013509 (Coronafacoyl-L-isoleucine)

3D Structure for NP0013509 (Coronafacoyl-L-isoleucine)