NP-MRD: Showing NP-Card for (2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(n-hydroxyimino)propanimidic acid (NP0196171)

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Record Information

Version

2.0

Created at

2022-09-04 14:12:04 UTC

Updated at

2022-09-04 14:12:04 UTC

NP-MRD ID

NP0196171

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(n-hydroxyimino)propanimidic acid

Description

Bastadin 2 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. (2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(n-hydroxyimino)propanimidic acid is found in Ianthella basta. (2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(n-hydroxyimino)propanimidic acid was first documented in 2010 (PMID: 20575589). Based on a literature review very few articles have been published on Bastadin 2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042216122D          

 51 54  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309042216122D          

 51 54  0  0  0  0            999 V2000
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    1.4289   -4.9500    0.0000 C   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   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 Br  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
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
  1  2  1  0  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  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  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  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  2  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 11 38  2  0  0  0  0
  5 38  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  4  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>
NP0196171

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O\N=C(/CC1=CC(Br)=C(OC2=CC(C\C(=N\O)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)/b42-26+,43-27-

> <INCHI_KEY>
QLFAUNSOSUFDDN-JRZBPYPZSA-N

> <FORMULA>
C34H29Br5N4O8

> <MOLECULAR_WEIGHT>
1021.146

> <EXACT_MASS>
1015.790229

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
81.87574269561384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2Z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(N-hydroxyimino)propanimidic acid

> <JCHEM_LOGP>
10.093659991426291

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.501737217123824

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.130185821244309

> <JCHEM_PKA_STRONGEST_BASIC>
3.267217597633434

> <JCHEM_POLAR_SURFACE_AREA>
200.28

> <JCHEM_REFRACTIVITY>
210.52249999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2Z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(N-hydroxyimino)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0       5.335 -12.320   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0      -2.667 -13.860   0.000  0.00  0.00          Br+0
HETATM   16  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -13.337   0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   33 Br   UNK     0     -10.669   1.540   0.000  0.00  0.00          Br+0
HETATM   34  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   37 Br   UNK     0       0.000  -9.240   0.000  0.00  0.00          Br+0
HETATM   38  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000  -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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   36                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   35                                                  
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   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27                                                       
CONECT   35   17   36                                                       
CONECT   36   35   13   37                                                  
CONECT   37   36                                                            
CONECT   38   11    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

(2E)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2Z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(N-hydroxyimino)propanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

O\N=C(/CC1=CC(Br)=C(OC2=CC(C\C(=N\O)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)/b42-26+,43-27-

InChI Key

QLFAUNSOSUFDDN-JRZBPYPZSA-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
2-bromophenol
2-halophenol
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Bromobenzene
Halobenzene
Phenol
Aryl halide
Aryl bromide
Monocyclic benzene moiety
Benzenoid
Fatty amide
Fatty acyl
Ketoxime
Carboxamide group
Secondary carboxylic acid amide
Oxime
Carboxylic acid derivative
Ether
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	10.09	ChemAxon
pKa (Strongest Acidic)	1.13	ChemAxon
pKa (Strongest Basic)	3.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	210.52 m³·mol⁻¹	ChemAxon
Polarizability	81.88 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

C00038583

Chemspider ID

26376423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53320792

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Carroll AR, Kaiser SM, Davis RA, Moni RW, Hooper JN, Quinn RJ: A bastadin with potent and selective delta-opioid receptor binding affinity from the Australian sponge Ianthella flabelliformis. J Nat Prod. 2010 Jun 25;73(6):1173-6. doi: 10.1021/np100010z. [PubMed:20575589 ]
LOTUS database [Link]

Showing NP-Card for (2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(n-hydroxyimino)propanimidic acid (NP0196171)

MOL for NP0196171 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(n-hydroxyimino)propanimidic acid)

3D MOL for NP0196171 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(n-hydroxyimino)propanimidic acid)

3D SDF for NP0196171 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(n-hydroxyimino)propanimidic acid)

3D-SDF for NP0196171 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(n-hydroxyimino)propanimidic acid)

PDB for NP0196171 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(n-hydroxyimino)propanimidic acid)

3D PDB for NP0196171 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(n-hydroxyimino)propanimidic acid)

SMILES for NP0196171 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(n-hydroxyimino)propanimidic acid)

INCHI for NP0196171 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(n-hydroxyimino)propanimidic acid)

Structure for NP0196171 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(n-hydroxyimino)propanimidic acid)

3D Structure for NP0196171 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-{3-bromo-5-[(2z)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2-hydroxyphenoxy}phenyl)-2-(n-hydroxyimino)propanimidic acid)