NP-MRD: Showing NP-Card for 5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione (NP0238300)

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Record Information

Version

2.0

Created at

2022-09-06 21:40:19 UTC

Updated at

2022-09-06 21:40:19 UTC

NP-MRD ID

NP0238300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione

Description

5,16,21,32,33,36-Hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]Octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-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. 5,16,21,32,33,36-Hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]Octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171521122D          

 52 56  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004171521122D          

 52 56  0  0  0  0            999 V2000
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    1.6562    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    1.2576    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    2.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852    2.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    2.4372    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    3.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275    4.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    5.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    5.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549    4.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099    5.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    4.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541    3.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111    2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2343    2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6507    1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756    1.3048    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.2232    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413   -0.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828   -0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424   -0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    0.3056    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9822   -0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -1.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354   -1.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -2.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284   -1.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1421   -2.1528    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.0008    1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    4.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    4.9092    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.3672    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  2  0  0  0  0
 35 46  1  0  0  0  0
 46 47  1  0  0  0  0
 33 48  2  0  0  0  0
 27 48  1  0  0  0  0
 17 49  1  0  0  0  0
 49 50  2  0  0  0  0
 13 50  1  0  0  0  0
 50 51  1  0  0  0  0
 11 52  2  0  0  0  0
  5 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ON=C1CC2=CC(Br)=C(O)C(OC3=C(Br)C=C(CC(=NO)C(=O)NC=CC4=CC(Br)=C(O)C(OC5=C(Br)C=C(CCNC1=O)C=C5Br)=C4)C=C3Br)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H24Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h2,4-10,13-14,45-46,49-50H,1,3,11-12H2,(H,41,48)(H,42,47)

> <INCHI_KEY>
LSJREQSQASJLRI-UHFFFAOYSA-N

> <FORMULA>
C34H24Br6N4O8

> <MOLECULAR_WEIGHT>
1096.01

> <EXACT_MASS>
1089.669442

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
82.29707647117158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
9.83326955433333

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.891028747074579

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.251029854262637

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1310026900659906

> <JCHEM_POLAR_SURFACE_AREA>
182.29999999999998

> <JCHEM_REFRACTIVITY>
215.39689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-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      -0.759  -2.470   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       0.723  -2.887   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.826  -1.812   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.908  -0.488   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.689   1.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.247   1.120   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.092   2.408   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0       4.630   2.347   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0       2.353   3.755   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.207   5.036   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.806   3.921   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.092   5.549   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.140   6.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.538   6.089   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0       3.574   4.550   0.000  0.00  0.00          Br+0
HETATM   16  C   UNK     0       4.884   6.845   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   8.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.493   8.760   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.078   8.744   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.231  10.276   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       6.981  11.175   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.622   8.448   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.098   9.912   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      11.058   7.773   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      12.234   6.719   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.087   5.355   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.793   3.898   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.371   3.810   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.148   2.453   0.000  0.00  0.00           C+0
HETATM   30 Br   UNK     0      17.688   2.436   0.000  0.00  0.00          Br+0
HETATM   31  C   UNK     0      15.350   1.131   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.130  -0.197   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.789   1.076   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.035  -0.387   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.026  -1.663   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.631  -0.969   0.000  0.00  0.00           C+0
HETATM   37 Br   UNK     0      10.576   0.570   0.000  0.00  0.00          Br+0
HETATM   38  C   UNK     0       9.300  -1.756   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.263  -3.322   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.691  -3.705   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.097  -3.690   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       4.546  -3.376   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       3.099  -2.744   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.331  -4.079   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.658  -4.044   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.000  -3.246   0.000  0.00  0.00           C+0
HETATM   47 Br   UNK     0      13.332  -4.018   0.000  0.00  0.00          Br+0
HETATM   48  C   UNK     0      13.068   2.493   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.543   9.152   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.193   8.372   0.000  0.00  0.00           C+0
HETATM   51 Br   UNK     0       0.872   9.164   0.000  0.00  0.00          Br+0
HETATM   52  C   UNK     0      -0.001   2.552   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   52                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   50                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   49                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   48                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   48                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   46                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    3   44                                                  
CONECT   44   43                                                            
CONECT   45   39   46                                                       
CONECT   46   45   35   47                                                  
CONECT   47   46                                                            
CONECT   48   33   27                                                       
CONECT   49   17   50                                                       
CONECT   50   49   13   51                                                  
CONECT   51   50                                                            
CONECT   52   11    5                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₄Br₆N₄O₈

Average Mass

1096.0100 Da

Monoisotopic Mass

1089.66944 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

ON=C1CC2=CC(Br)=C(O)C(OC3=C(Br)C=C(CC(=NO)C(=O)NC=CC4=CC(Br)=C(O)C(OC5=C(Br)C=C(CCNC1=O)C=C5Br)=C4)C=C3Br)=C2

InChI Identifier

InChI=1S/C34H24Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h2,4-10,13-14,45-46,49-50H,1,3,11-12H2,(H,41,48)(H,42,47)

InChI Key

LSJREQSQASJLRI-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
Ketoxime
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	6.83	ALOGPS
logP	9.83	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	5.25	ChemAxon
pKa (Strongest Basic)	-2.1	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	215.4 m³·mol⁻¹	ChemAxon
Polarizability	82.3 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

73838185

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione (NP0238300)

MOL for NP0238300 (5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione)

3D MOL for NP0238300 (5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione)

3D SDF for NP0238300 (5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione)

3D-SDF for NP0238300 (5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione)

PDB for NP0238300 (5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione)

3D PDB for NP0238300 (5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione)

SMILES for NP0238300 (5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione)

INCHI for NP0238300 (5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione)

Structure for NP0238300 (5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione)

3D Structure for NP0238300 (5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,8,14,16,19(35),20,22,30,33,36-tridecaene-11,26-dione)