NP-MRD: Showing NP-Card for (12e,25e,29s)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol (NP0164721)

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Record Information

Version

2.0

Created at

2022-09-02 23:39:17 UTC

Updated at

2022-09-02 23:39:17 UTC

NP-MRD ID

NP0164721

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(12e,25e,29s)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol

Description

Bastadin 12 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. (12e,25e,29s)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol is found in Ianthella basta, Ianthella quadrangulata and Pseudoceratina purpurea. (12e,25e,29s)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol was first documented in 2014 (PMID: 25371527). Based on a literature review a small amount of articles have been published on Bastadin 12 (PMID: 27718046) (PMID: 26215658) (PMID: 30769291).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201392D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309032201392D          

 52 56  0  0  1  0            999 V2000
    8.2421    1.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863    0.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5415    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3585   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419   -0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6635   -1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8111   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5843   -0.1101    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.1666    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2217   -1.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6304   -2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6499   -4.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999   -4.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8998   -3.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7246   -3.3492    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.4696   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8807   -1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2977   -4.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5347   -6.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2957   -5.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2733   -6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   -6.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322   -6.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -6.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753   -6.9262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7258   -7.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584   -6.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1749   -5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5506   -5.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7076   -4.4526    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7533   -5.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325   -6.6599    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -6.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951   -4.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865   -4.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600   -3.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -2.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -3.4208    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -4.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8846   -0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650    0.7044    0.0000 O   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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 11  1  0  0  0  0
  8 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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164721

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O\N=C1/CC2=CC=C(OC3=CC(C\C(=N/O)C(O)=NC[C@@H](O)C4=CC(Br)=C(OC5=CC(CCN=C1O)=CC(Br)=C5O)C(Br)=C4)=CC(Br)=C3O)C(Br)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H27Br5N4O9/c35-19-5-15-1-2-27(19)51-28-11-17(7-21(37)30(28)45)9-25(43-50)34(48)41-14-26(44)18-12-22(38)32(23(39)13-18)52-29-10-16(6-20(36)31(29)46)3-4-40-33(47)24(8-15)42-49/h1-2,5-7,10-13,26,44-46,49-50H,3-4,8-9,14H2,(H,40,47)(H,41,48)/b42-24+,43-25+/t26-/m1/s1

> <INCHI_KEY>
YUJCERKJBSZPJE-BMMWFESESA-N

> <FORMULA>
C34H27Br5N4O9

> <MOLECULAR_WEIGHT>
1035.129

> <EXACT_MASS>
1029.769493

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
77.2333275420176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12E,25E,29S)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
9.0699309620353

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.417452037201499

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.085825224955422

> <JCHEM_PKA_STRONGEST_BASIC>
3.1850861107742974

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
209.93189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12E,25E,29S)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0      15.385   2.794   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      14.161   1.859   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      14.358   0.332   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.944   0.292   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.469  -0.246   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.252  -1.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.417  -2.814   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.905  -2.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.181  -0.742   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0      21.624  -0.206   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0      18.978   0.238   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      20.947  -3.542   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      21.710  -4.935   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.013  -6.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.746  -7.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.333  -7.642   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.080  -6.285   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0      25.619  -6.252   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0      23.277  -4.965   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      24.044  -3.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.089  -9.234   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.306 -10.639   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      21.532 -11.572   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      22.952 -10.976   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.177 -11.752   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.104 -12.982   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      17.793 -12.532   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      16.286 -12.969   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.701 -12.929   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.422 -14.443   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.176 -12.391   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.393 -10.833   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.228  -9.823   0.000  0.00  0.00           C+0
HETATM   34 Br   UNK     0      12.521  -8.311   0.000  0.00  0.00          Br+0
HETATM   35  C   UNK     0      10.739 -10.335   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.464 -11.895   0.000  0.00  0.00           C+0
HETATM   37 Br   UNK     0       9.021 -12.432   0.000  0.00  0.00          Br+0
HETATM   38  C   UNK     0      11.667 -12.875   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.698  -9.096   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.935  -7.702   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.632  -6.299   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.898  -4.892   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.312  -4.995   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.565  -6.352   0.000  0.00  0.00           C+0
HETATM   45 Br   UNK     0       5.025  -6.385   0.000  0.00  0.00          Br+0
HETATM   46  C   UNK     0       7.368  -7.672   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.601  -9.007   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.556  -3.403   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.339  -1.998   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      11.468  -0.885   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      12.851  -0.105   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.255   1.315   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   13   20                                                  
CONECT   20   19                                                            
CONECT   21   15   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31                                                       
CONECT   39   35   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   40   47                                                  
CONECT   47   46                                                            
CONECT   48   42   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    3   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
Bastadin-12	MeSH

Chemical Formula

C₃₄H₂₇Br₅N₄O₉

Average Mass

1035.1290 Da

Monoisotopic Mass

1029.76949 Da

IUPAC Name

(12E,25E,29S)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol

Traditional Name

CAS Registry Number

Not Available

SMILES

O\N=C1/CC2=CC=C(OC3=CC(C\C(=N/O)C(O)=NC[C@@H](O)C4=CC(Br)=C(OC5=CC(CCN=C1O)=CC(Br)=C5O)C(Br)=C4)=CC(Br)=C3O)C(Br)=C2

InChI Identifier

InChI=1S/C34H27Br5N4O9/c35-19-5-15-1-2-27(19)51-28-11-17(7-21(37)30(28)45)9-25(43-50)34(48)41-14-26(44)18-12-22(38)32(23(39)13-18)52-29-10-16(6-20(36)31(29)46)3-4-40-33(47)24(8-15)42-49/h1-2,5-7,10-13,26,44-46,49-50H,3-4,8-9,14H2,(H,40,47)(H,41,48)/b42-24+,43-25+/t26-/m1/s1

InChI Key

YUJCERKJBSZPJE-BMMWFESESA-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
Ianthella quadrangulata	LOTUS Database	35616633
Pseudoceratina purpurea	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
Macrolactam
Diaryl ether
2-halophenol
2-bromophenol
Phenol
Aryl bromide
Aryl halide
Benzenoid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Polyol
Oxime
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organohalogen compound
Organic oxide
Organobromide
Alcohol
Carbonyl group
Organonitrogen compound
Organic nitrogen 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	5.96	ALOGPS
logP	9.07	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.09	ChemAxon
pKa (Strongest Basic)	3.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	209.93 m³·mol⁻¹	ChemAxon
Polarizability	77.23 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

C00038581

Chemspider ID

24708451

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44575628

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

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 ]
Diamandakis D, Zieminska E, Siwiec M, Tokarski K, Salinska E, Lenart J, Hess G, Lazarewicz JW: Tetrabromobisphenol A-induced depolarization of rat cerebellar granule cells: ex vivo and in vitro studies. Chemosphere. 2019 May;223:64-73. doi: 10.1016/j.chemosphere.2019.02.032. Epub 2019 Feb 8. [PubMed:30769291 ]
LOTUS database [Link]

Showing NP-Card for (12e,25e,29s)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol (NP0164721)

MOL for NP0164721 ((12e,25e,29s)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol)

3D MOL for NP0164721 ((12e,25e,29s)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol)

3D SDF for NP0164721 ((12e,25e,29s)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol)

3D-SDF for NP0164721 ((12e,25e,29s)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol)

PDB for NP0164721 ((12e,25e,29s)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol)

3D PDB for NP0164721 ((12e,25e,29s)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol)

SMILES for NP0164721 ((12e,25e,29s)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol)

INCHI for NP0164721 ((12e,25e,29s)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol)

Structure for NP0164721 ((12e,25e,29s)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol)

3D Structure for NP0164721 ((12e,25e,29s)-5,21,32,33,36-pentabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaene-4,11,20,26,29-pentol)