NP-MRD: Showing NP-Card for (2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-5-{2,6-dibromo-4-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-2-(n-hydroxyimino)propanimidic acid (NP0328553)

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Record Information

Version

1.0

Created at

2022-09-12 12:07:47 UTC

Updated at

2022-09-12 12:07:47 UTC

NP-MRD ID

NP0328553

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-5-{2,6-dibromo-4-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-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-bromo-5-{2,6-dibromo-4-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-2-(n-hydroxyimino)propanimidic acid is found in Ianthella basta. It was first documented in 2013 (PMID: 23249297). Based on a literature review a significant number of articles have been published on Bastadin 2 (PMID: 27718046) (PMID: 26215658) (PMID: 25371527) (PMID: 24948562).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122214072D          

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     RDKit          3D

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M  END


  Mrv1652309122214072D          

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    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   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    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 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
 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  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  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  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>
NP0328553

> <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-RFCNWNEUSA-N

> <FORMULA>
C34H29Br5N4O8

> <MOLECULAR_WEIGHT>
1021.146

> <EXACT_MASS>
1015.790229

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
82.15709672301398

> <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-bromo-5-{2,6-dibromo-4-[(2E)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-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>
2.5017372171238255

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.130185821244308

> <JCHEM_PKA_STRONGEST_BASIC>
3.267217597633434

> <JCHEM_POLAR_SURFACE_AREA>
200.28

> <JCHEM_REFRACTIVITY>
210.52249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-5-{2,6-dibromo-4-[(2E)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-2-(N-hydroxyimino)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0       0.000  -9.240   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 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -4.001 -16.170   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -6.668 -14.630   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   29 Br   UNK     0     -12.003 -10.010   0.000  0.00  0.00          Br+0
HETATM   30  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   33 Br   UNK     0      -0.000 -18.480   0.000  0.00  0.00          Br+0
HETATM   34  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   37 Br   UNK     0       0.000 -12.320   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   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

Not Available

Traditional Name

Not Available

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-RFCNWNEUSA-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

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

10003791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11829144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Niemann H, Lin W, Muller WE, Kubbutat M, Lai D, Proksch P: Trimeric hemibastadin congener from the marine sponge Ianthella basta. J Nat Prod. 2013 Jan 25;76(1):121-5. doi: 10.1021/np300764u. Epub 2012 Dec 18. [PubMed:23249297 ]
Zieminska E, Lenart J, Diamandakis D, Lazarewicz JW: The Role of Ca(2+) Imbalance in the Induction of Acute Oxidative Stress and Cytotoxicity in Cultured Rat Cerebellar Granule Cells Challenged with Tetrabromobisphenol A. Neurochem Res. 2017 Mar;42(3):777-787. doi: 10.1007/s11064-016-2075-x. Epub 2016 Oct 7. [PubMed:27718046 ]
Zieminska E, Stafiej A, Toczylowska B, Albrecht J, Lazarewicz JW: Role of Ryanodine and NMDA Receptors in Tetrabromobisphenol A-Induced Calcium Imbalance and Cytotoxicity in Primary Cultures of Rat Cerebellar Granule Cells. Neurotox Res. 2015 Oct;28(3):195-208. doi: 10.1007/s12640-015-9546-8. Epub 2015 Jul 28. [PubMed:26215658 ]
Zieminska E, Stafiej A, Toczylowska B, Lazarewicz JW: Bastadin 12 and ryanodine reveal similarities between thapsigargin- and tetrabromobisphenol A-induced intracellular Ca(2+) release in cultured cerebellar granule cells. J Physiol Pharmacol. 2014 Oct;65(5):679-86. [PubMed:25371527 ]
Tian LW, Feng Y, Shimizu Y, Pfeifer TA, Wellington C, Hooper JN, Quinn RJ: ApoE secretion modulating bromotyrosine derivative from the Australian marine sponge Callyspongia sp. Bioorg Med Chem Lett. 2014 Aug 1;24(15):3537-40. doi: 10.1016/j.bmcl.2014.05.054. Epub 2014 Jun 2. [PubMed:24948562 ]
LOTUS database [Link]

Showing NP-Card for (2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-5-{2,6-dibromo-4-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-2-(n-hydroxyimino)propanimidic acid (NP0328553)

MOL for NP0328553 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-5-{2,6-dibromo-4-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

3D MOL for NP0328553 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-5-{2,6-dibromo-4-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

3D SDF for NP0328553 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-5-{2,6-dibromo-4-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

3D-SDF for NP0328553 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-5-{2,6-dibromo-4-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

PDB for NP0328553 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-5-{2,6-dibromo-4-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

3D PDB for NP0328553 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-5-{2,6-dibromo-4-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

SMILES for NP0328553 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-5-{2,6-dibromo-4-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

INCHI for NP0328553 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-5-{2,6-dibromo-4-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

Structure for NP0328553 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-5-{2,6-dibromo-4-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

3D Structure for NP0328553 ((2e)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-5-{2,6-dibromo-4-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]phenoxy}-4-hydroxyphenyl)-2-(n-hydroxyimino)propanimidic acid)