NP-MRD: Showing NP-Card for JBIR-94 (NP0010549)

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Record Information

Version

2.0

Created at

2021-01-05 20:01:48 UTC

Updated at

2021-07-15 17:06:25 UTC

NP-MRD ID

NP0010549

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-94

Provided By

NPAtlas

Description

N-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propylidene]amino}butyl)-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. JBIR-94 is found in Streptomyces sp. R56-07. JBIR-94 was first documented in 2012 (PMID: 22233425). Based on a literature review very few articles have been published on N-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propylidene]amino}butyl)-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107393D          

 64 65  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242107393D          

 64 65  0  0  0  0            999 V2000
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    1.3607    0.9451    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 31  3  1  0  0  0  0
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  1 33  1  0  0  0  0
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 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 32 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-6,9-10,15-16,27-28H,3-4,7-8,11-14H2,1-2H3,(H,25,29)(H,26,30)

> <INCHI_KEY>
OHINCKONHZEPNF-UHFFFAOYSA-N

> <FORMULA>
C24H32N2O6

> <MOLECULAR_WEIGHT>
444.528

> <EXACT_MASS>
444.226036758

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.96556398098273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-N-{4-[3-(4-hydroxy-3-methoxyphenyl)propanamido]butyl}propanamide

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.427916736666666

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.24686312752061

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.644804203102478

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1154890485995455

> <JCHEM_POLAR_SURFACE_AREA>
117.12000000000002

> <JCHEM_REFRACTIVITY>
121.80020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-N-{4-[3-(4-hydroxy-3-methoxyphenyl)propanamido]butyl}propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 65  0  0  0  0  0  0  0  0999 V2000
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   -1.1615   -0.1102   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3812   -2.2797    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  8  9  2  0
  8 10  1  0
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 25 26  1  0
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 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 28 20  1  0
  1 33  1  0
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  1 35  1  0
  4 36  1  0
  6 37  1  0
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 29 62  1  0
 30 63  1  0
 32 64  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       8.859   1.399   0.015  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.738   0.102   0.546  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.729  -0.284   1.412  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.797   0.668   1.789  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.783   0.323   2.647  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.743   1.256   3.088  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.456   1.121   2.362  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.488   1.349   0.917  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.500   1.656   0.265  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.261   1.204   0.214  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.188   1.408  -1.204  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.770   1.185  -1.715  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.323  -0.236  -1.446  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.087  -0.386  -1.923  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.986   0.495  -1.210  0.00  0.00           N+0
HETATM   16  C   UNK     0      -3.378   0.493  -1.553  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.704  -0.288  -2.480  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.264   1.377  -0.808  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.672   1.489  -1.243  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.424   0.225  -1.235  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.571  -0.461  -2.431  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.248  -1.649  -2.462  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.797  -2.197  -1.336  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.474  -3.382  -1.352  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.675  -1.539  -0.096  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.196  -2.049   0.991  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.534  -2.172   2.240  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.975  -0.326  -0.102  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.723  -0.998   3.118  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.646  -1.942   2.744  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.658  -1.579   1.882  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.623  -2.488   1.468  0.00  0.00           O+0
HETATM   33  H   UNK     0       7.859   1.780  -0.323  0.00  0.00           H+0
HETATM   34  H   UNK     0       9.268   2.105   0.802  0.00  0.00           H+0
HETATM   35  H   UNK     0       9.585   1.381  -0.825  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.880   1.670   1.429  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.119   2.292   2.919  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.557   1.201   4.187  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.738   1.845   2.874  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.966   0.126   2.550  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.361   0.945   0.711  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.821   0.673  -1.767  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.493   2.412  -1.552  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.033   1.874  -1.307  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.824   1.279  -2.818  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.452  -0.506  -0.381  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.958  -0.913  -2.089  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.161  -0.110  -2.993  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.470  -1.419  -1.841  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.657   1.137  -0.454  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.208   1.097   0.275  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.783   2.405  -0.827  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.218   2.313  -0.729  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.642   1.840  -2.325  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.176  -0.056  -3.352  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.330  -2.144  -3.439  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.629  -3.947  -2.190  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.770  -2.740   2.871  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.507  -2.769   2.417  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.710  -1.193   2.787  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.863   0.202   0.827  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.933  -1.314   3.801  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.597  -2.961   3.109  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.381  -2.280   0.871  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6   29                                                  
CONECT    6    5    7   37   38                                             
CONECT    7    6    8   39   40                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   41                                                  
CONECT   11   10   12   42   43                                             
CONECT   12   11   13   44   45                                             
CONECT   13   12   14   46   47                                             
CONECT   14   13   15   48   49                                             
CONECT   15   14   16   50                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   51   52                                             
CONECT   19   18   20   53   54                                             
CONECT   20   19   21   28                                                  
CONECT   21   20   22   55                                                  
CONECT   22   21   23   56                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   57                                                       
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   58   59   60                                             
CONECT   28   25   20   61                                                  
CONECT   29    5   30   62                                                  
CONECT   30   29   31   63                                                  
CONECT   31   30   32    3                                                  
CONECT   32   31   64                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   24                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   32                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  130    0
END

RDKit          3D

64 65  0  0  0  0  0  0  0  0999 V2000
    8.8590    1.3986    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375    0.1023    0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287   -0.2837    1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    0.6684    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826    0.3227    2.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    1.2557    3.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    1.1215    2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    1.3488    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    1.6562    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    1.2037    0.2135 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    1.4081   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    1.1853   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -0.2364   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -0.3857   -1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    0.4953   -1.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    0.4925   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -0.2877   -2.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643    1.3775   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717    1.4888   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237    0.2250   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5713   -0.4606   -2.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479   -1.6485   -2.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968   -2.1975   -1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4743   -3.3822   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752   -1.5389   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1958   -2.0489    0.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5337   -2.1717    2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9752   -0.3255   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225   -0.9975    3.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458   -1.9420    2.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6583   -1.5789    1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6225   -2.4877    1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587    1.7803   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2681    2.1051    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851    1.3809   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803    1.6698    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    2.2915    2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    1.2010    4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.8448    2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    0.1255    2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    0.9451    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    0.6725   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    2.4119   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    1.8740   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    1.2786   -2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -0.5062   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -0.9126   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -0.1102   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -1.4191   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    1.1370   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    1.0965    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827    2.4045   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2180    2.3130   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422    1.8404   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1758   -0.0561   -3.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3302   -2.1437   -3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6290   -3.9475   -2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7704   -2.7404    2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5068   -2.7686    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7102   -1.1929    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8632    0.2023    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -1.3140    3.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969   -2.9609    3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3812   -2.2797    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 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
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 28 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propylidene]amino}butyl)-3-(4-hydroxy-3-methoxyphenyl)propanimidate	Generator

Chemical Formula

C₂₄H₃₂N₂O₆

Average Mass

444.5280 Da

Monoisotopic Mass

444.22604 Da

IUPAC Name

3-(4-hydroxy-3-methoxyphenyl)-N-{4-[3-(4-hydroxy-3-methoxyphenyl)propanamido]butyl}propanamide

Traditional Name

3-(4-hydroxy-3-methoxyphenyl)-N-{4-[3-(4-hydroxy-3-methoxyphenyl)propanamido]butyl}propanamide

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(CCC(=O)NCCCCNC(=O)CCC2=CC(OC)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C24H32N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-6,9-10,15-16,27-28H,3-4,7-8,11-14H2,1-2H3,(H,25,29)(H,26,30)

InChI Key

OHINCKONHZEPNF-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, 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 sp. R56-07	NPAtlas	22233425

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.53	ALOGPS
logP	2.43	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.64	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.12 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	121.8 m³·mol⁻¹	ChemAxon
Polarizability	48.97 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

NPA015294

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23550475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44715189

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kawahara T, Izumikawa M, Otoguro M, Yamamura H, Hayakawa M, Takagi M, Shin-ya K: JBIR-94 and JBIR-125, antioxidative phenolic compounds from Streptomyces sp. R56-07. J Nat Prod. 2012 Jan 27;75(1):107-10. doi: 10.1021/np200734p. Epub 2012 Jan 10. [PubMed:22233425 ]

Showing NP-Card for JBIR-94 (NP0010549)

MOL for NP0010549 (JBIR-94)

3D MOL for NP0010549 (JBIR-94)

3D SDF for NP0010549 (JBIR-94)

3D-SDF for NP0010549 (JBIR-94)

PDB for NP0010549 (JBIR-94)

3D PDB for NP0010549 (JBIR-94)

SMILES for NP0010549 (JBIR-94)

INCHI for NP0010549 (JBIR-94)

Structure for NP0010549 (JBIR-94)

3D Structure for NP0010549 (JBIR-94)