NP-MRD: Showing NP-Card for 5,16,21,33,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione (NP0227492)

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Record Information

Version

2.0

Created at

2022-09-06 06:49:48 UTC

Updated at

2022-09-06 06:49:48 UTC

NP-MRD ID

NP0227492

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,16,21,33,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione

Description

5,16,21,32,36-Pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]Octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. 5,16,21,32,36-Pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]Octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512272D          

 51 55  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1533004171512272D          

 51 55  0  0  0  0            999 V2000
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   14.2186   -0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1107   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   -1.4971    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.7399   -1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4330   -2.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8152   -3.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4291   -3.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5754   -4.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7720   -4.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122   -4.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7856   -5.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -5.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943   -4.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7831   -4.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371   -3.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921   -3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456   -2.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9191   -1.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0805   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6364   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -0.9468    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.0350   -0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798    0.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    0.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7543    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5028    1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2179    2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0610    2.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9220    2.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7713    2.4517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5524    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9866    2.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7347    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    2.6374    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -0.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   -3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4809   -2.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0134   -1.9287    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.3021   -2.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6431   -1.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5046   -1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1800   -1.8760    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.5945   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 15 18  1  0  0  0  0
 18 19  2  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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  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
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 29 43  2  0  0  0  0
 23 43  1  0  0  0  0
 13 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 11 47  1  0  0  0  0
 47 48  1  0  0  0  0
  9 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
  5 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227492

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ON=C1CC2=CC(Br)=C(OC3=CC(CC(=NO)C(=O)NCCC4=CC(Br)=C(O)C(OC5=CC=C(CCNC1=O)C=C5Br)=C4)=CC(Br)=C3O)C(Br)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-34(47)26(43-49)13-19-9-22(37)31(45)29(15-19)51-32-23(38)10-18(11-24(32)39)12-25(42-48)33(46)40-5-3-16/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,46)(H,41,47)

> <INCHI_KEY>
AHBBQQLIUBAPCY-UHFFFAOYSA-N

> <FORMULA>
C34H27Br5N4O8

> <MOLECULAR_WEIGHT>
1019.13

> <EXACT_MASS>
1013.774579

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
80.26020553907381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,16,21,33,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
8.969837883999999

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.129103272208046

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.562890881620261

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0016546843327254

> <JCHEM_POLAR_SURFACE_AREA>
182.3

> <JCHEM_REFRACTIVITY>
207.68099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,16,21,33,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0      29.145   3.475   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      27.678   3.943   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      26.539   2.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.441   1.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.922  -0.015   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.541  -0.714   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.340  -2.260   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0      24.896  -2.795   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0      27.515  -3.314   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      26.942  -4.866   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      25.788  -6.008   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.068  -7.413   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.474  -7.608   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.974  -8.258   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.369  -8.209   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      20.133  -9.731   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      18.697 -10.287   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.843  -7.774   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.262  -9.200   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      17.429  -7.009   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      16.225  -5.927   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.392  -4.535   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.782  -3.040   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.217  -3.034   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.388  -1.720   0.000  0.00  0.00           C+0
HETATM   26 Br   UNK     0      10.849  -1.767   0.000  0.00  0.00          Br+0
HETATM   27  C   UNK     0      13.132  -0.359   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.282   0.925   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.696  -0.204   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.396   1.291   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.341   2.615   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.739   1.944   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.040   2.779   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.073   4.344   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.647   4.749   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.254   4.832   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      23.840   4.577   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      25.298   3.916   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      26.108   5.226   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.637   4.998   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.305   4.185   0.000  0.00  0.00           C+0
HETATM   42 Br   UNK     0      14.953   4.923   0.000  0.00  0.00          Br+0
HETATM   43  C   UNK     0      15.450  -1.609   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.672  -6.276   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.298  -4.869   0.000  0.00  0.00           C+0
HETATM   46 Br   UNK     0      22.425  -3.600   0.000  0.00  0.00          Br+0
HETATM   47  C   UNK     0      24.831  -4.788   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      25.467  -3.386   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      28.942  -2.618   0.000  0.00  0.00           C+0
HETATM   50 Br   UNK     0      30.203  -3.502   0.000  0.00  0.00          Br+0
HETATM   51  C   UNK     0      29.110  -1.047   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   49                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   47                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   43                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    3   39                                                  
CONECT   39   38                                                            
CONECT   40   34   41                                                       
CONECT   41   40   31   42                                                  
CONECT   42   41                                                            
CONECT   43   29   23                                                       
CONECT   44   13   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   11   48                                                  
CONECT   48   47                                                            
CONECT   49    9   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    5                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₇Br₅N₄O₈

Average Mass

1019.1300 Da

Monoisotopic Mass

1013.77458 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

ON=C1CC2=CC(Br)=C(OC3=CC(CC(=NO)C(=O)NCCC4=CC(Br)=C(O)C(OC5=CC=C(CCNC1=O)C=C5Br)=C4)=CC(Br)=C3O)C(Br)=C2

InChI Identifier

InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-34(47)26(43-49)13-19-9-22(37)31(45)29(15-19)51-32-23(38)10-18(11-24(32)39)12-25(42-48)33(46)40-5-3-16/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,46)(H,41,47)

InChI Key

AHBBQQLIUBAPCY-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Oxyneolignan skeleton
Macrolactam
Diaryl ether
2-bromophenol
Aryl bromide
Aryl halide
Benzenoid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Oxime
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen 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	6.41	ALOGPS
logP	8.97	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	5.56	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	207.68 m³·mol⁻¹	ChemAxon
Polarizability	80.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

6809773

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,16,21,33,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione (NP0227492)

MOL for NP0227492 (5,16,21,33,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione)

3D MOL for NP0227492 (5,16,21,33,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione)

3D SDF for NP0227492 (5,16,21,33,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione)

3D-SDF for NP0227492 (5,16,21,33,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione)

PDB for NP0227492 (5,16,21,33,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione)

3D PDB for NP0227492 (5,16,21,33,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione)

SMILES for NP0227492 (5,16,21,33,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione)

INCHI for NP0227492 (5,16,21,33,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione)

Structure for NP0227492 (5,16,21,33,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione)

3D Structure for NP0227492 (5,16,21,33,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2²⁰,²³.1³,⁷.1¹⁴,¹⁸]octatriaconta-1(32),3(38),4,6,14,16,18(37),20,22,30,33,35-dodecaene-11,26-dione)