NP-MRD: Showing NP-Card for n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide (NP0245221)

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Record Information

Version

2.0

Created at

2022-09-07 06:13:17 UTC

Updated at

2022-09-07 06:13:18 UTC

NP-MRD ID

NP0245221

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide

Description

N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3-bromo-5-[2,6-dibromo-4-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)phenoxy]-4-hydroxyphenyl}-2-(N-hydroxyimino)propanamide 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. n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide is found in Ianthella basta. N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3-bromo-5-[2,6-dibromo-4-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)phenoxy]-4-hydroxyphenyl}-2-(N-hydroxyimino)propanamide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503342D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004241503342D          

 51 54  0  0  0  0            999 V2000
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    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
 13 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
  5 38  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 44 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ON=C(CC1=CC(Br)=C(OC2=CC(CC(=NO)C(=O)NCCC3=CC=C(O)C(Br)=C3)=CC(Br)=C2O)C(Br)=C1)C(=O)NCCC1=CC=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H29Br5N4O8/c35-21-9-17(1-3-28(21)44)5-7-40-33(47)26(42-49)14-19-12-24(38)32(25(39)13-19)51-30-16-20(11-23(37)31(30)46)15-27(43-50)34(48)41-8-6-18-2-4-29(45)22(36)10-18/h1-4,9-13,16,44-46,49-50H,5-8,14-15H2,(H,40,47)(H,41,48)

> <INCHI_KEY>
QLFAUNSOSUFDDN-UHFFFAOYSA-N

> <FORMULA>
C34H29Br5N4O8

> <MOLECULAR_WEIGHT>
1021.146

> <EXACT_MASS>
1015.790229

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
81.95125166149961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3-bromo-5-[2,6-dibromo-4-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)phenoxy]-4-hydroxyphenyl}-2-(N-hydroxyimino)propanamide

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
9.139231195333332

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.200213193364562

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.627203530068095

> <JCHEM_PKA_STRONGEST_BASIC>
-2.302647843434009

> <JCHEM_POLAR_SURFACE_AREA>
193.3

> <JCHEM_REFRACTIVITY>
209.4791

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3-bromo-5-[2,6-dibromo-4-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)phenoxy]-4-hydroxyphenyl}-2-(N-hydroxyimino)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0       8.002 -12.320   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      13.337 -13.860   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      13.337 -16.940   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.670 -25.410   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   29 Br   UNK     0      12.003 -23.870   0.000  0.00  0.00          Br+0
HETATM   30  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   33 Br   UNK     0       8.002 -18.480   0.000  0.00  0.00          Br+0
HETATM   34  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   37 Br   UNK     0       2.667 -12.320   0.000  0.00  0.00          Br+0
HETATM   38  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   50 Br   UNK     0       4.001   2.310   0.000  0.00  0.00          Br+0
HETATM   51  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   36                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
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   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23                                                       
CONECT   31   13   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   11   35                                                  
CONECT   35   34                                                            
CONECT   36    9   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    5                                                       
CONECT   39    3   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   44                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₉Br₅N₄O₈

Average Mass

1021.1460 Da

Monoisotopic Mass

1015.79023 Da

IUPAC Name

N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3-bromo-5-[2,6-dibromo-4-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)phenoxy]-4-hydroxyphenyl}-2-(N-hydroxyimino)propanamide

Traditional Name

N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3-bromo-5-[2,6-dibromo-4-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)phenoxy]-4-hydroxyphenyl}-2-(N-hydroxyimino)propanamide

CAS Registry Number

Not Available

SMILES

ON=C(CC1=CC(Br)=C(OC2=CC(CC(=NO)C(=O)NCCC3=CC=C(O)C(Br)=C3)=CC(Br)=C2O)C(Br)=C1)C(=O)NCCC1=CC=C(O)C(Br)=C1

InChI Identifier

InChI=1S/C34H29Br5N4O8/c35-21-9-17(1-3-28(21)44)5-7-40-33(47)26(42-49)14-19-12-24(38)32(25(39)13-19)51-30-16-20(11-23(37)31(30)46)15-27(43-50)34(48)41-8-6-18-2-4-29(45)22(36)10-18/h1-4,9-13,16,44-46,49-50H,5-8,14-15H2,(H,40,47)(H,41,48)

InChI Key

QLFAUNSOSUFDDN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ianthella basta	LOTUS Database	35616633

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
Bromodiphenyl ether
Diphenylether
Diaryl ether
Phenoxy compound
2-bromophenol
2-halophenol
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Bromobenzene
Phenol
Aryl halide
Monocyclic benzene moiety
Fatty amide
Aryl bromide
Benzenoid
Fatty acyl
Ketoxime
Carboxamide group
Secondary carboxylic acid amide
Oxime
Carboxylic acid derivative
Ether
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organobromide
Organohalogen 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	6.45	ALOGPS
logP	9.14	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	5.63	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	193.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	209.48 m³·mol⁻¹	ChemAxon
Polarizability	81.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

73120568

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide (NP0245221)

MOL for NP0245221 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide)

3D MOL for NP0245221 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide)

3D SDF for NP0245221 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide)

3D-SDF for NP0245221 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide)

PDB for NP0245221 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide)

3D PDB for NP0245221 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide)

SMILES for NP0245221 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide)

INCHI for NP0245221 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide)

Structure for NP0245221 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide)

3D Structure for NP0245221 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3,5-dibromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}-2-(n-hydroxyimino)propanamide)