NP-MRD: Showing NP-Card for (12z,25e,29s)-5,21,33,36-tetrabromo-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 (NP0177243)

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Record Information

Version

2.0

Created at

2022-09-03 15:03:18 UTC

Updated at

2022-09-03 15:03:18 UTC

NP-MRD ID

NP0177243

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(12z,25e,29s)-5,21,33,36-tetrabromo-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 10 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. (12z,25e,29s)-5,21,33,36-tetrabromo-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 Aiolochroia crassa and Ianthella basta. (12z,25e,29s)-5,21,33,36-tetrabromo-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 2006 (PMID: 17726341). Based on a literature review very few articles have been published on Bastadin 10.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032217032D          

 51 55  0  0  1  0            999 V2000
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  3 50  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309032217032D          

 51 55  0  0  1  0            999 V2000
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    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
    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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  4  0  0  0
 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0177243

> <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=C(OC5=CC(CCN=C1O)=CC(Br)=C5O)C(Br)=C4)=CC(Br)=C3O)C(Br)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H28Br4N4O9/c35-20-7-16-1-3-27(20)50-30-13-18(9-23(38)32(30)45)11-25(42-49)34(47)40-15-26(43)19-2-4-28(21(36)14-19)51-29-12-17(8-22(37)31(29)44)5-6-39-33(46)24(10-16)41-48/h1-4,7-9,12-14,26,43-45,48-49H,5-6,10-11,15H2,(H,39,46)(H,40,47)/b41-24-,42-25+/t26-/m1/s1

> <INCHI_KEY>
YBDUMXZBKBTNGS-VEGWVUODSA-N

> <FORMULA>
C34H28Br4N4O9

> <MOLECULAR_WEIGHT>
956.233

> <EXACT_MASS>
951.85898

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
76.23828639043474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12Z,25E,29S)-5,21,33,36-tetrabromo-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_LOGP>
8.245266335941293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.5467871318962634

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1644399571571578

> <JCHEM_PKA_STRONGEST_BASIC>
3.304924169181716

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
202.30909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(12Z,25E,29S)-5,21,33,36-tetrabromo-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      12.740   2.452   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  C   UNK     0      10.739 -10.335   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.464 -11.895   0.000  0.00  0.00           C+0
HETATM   36 Br   UNK     0       9.021 -12.432   0.000  0.00  0.00          Br+0
HETATM   37  C   UNK     0      11.667 -12.875   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.698  -9.096   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.935  -7.702   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.632  -6.299   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.898  -4.892   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.312  -4.995   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.565  -6.352   0.000  0.00  0.00           C+0
HETATM   44 Br   UNK     0       5.025  -6.385   0.000  0.00  0.00          Br+0
HETATM   45  C   UNK     0       7.368  -7.672   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.601  -9.007   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.556  -3.403   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.339  -1.998   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      11.468  -0.885   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      12.851  -0.105   0.000  0.00  0.00           C+0
HETATM   51  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   50                                                  
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   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   31                                                       
CONECT   38   34   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   39   46                                                  
CONECT   46   45                                                            
CONECT   47   41   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    3   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
Bastadin-10	MeSH

Chemical Formula

C₃₄H₂₈Br₄N₄O₉

Average Mass

956.2330 Da

Monoisotopic Mass

951.85898 Da

IUPAC Name

(12Z,25E,29S)-5,21,33,36-tetrabromo-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=C(OC5=CC(CCN=C1O)=CC(Br)=C5O)C(Br)=C4)=CC(Br)=C3O)C(Br)=C2

InChI Identifier

InChI=1S/C34H28Br4N4O9/c35-20-7-16-1-3-27(20)50-30-13-18(9-23(38)32(30)45)11-25(42-49)34(47)40-15-26(43)19-2-4-28(21(36)14-19)51-29-12-17(8-22(37)31(29)44)5-6-39-33(46)24(10-16)41-48/h1-4,7-9,12-14,26,43-45,48-49H,5-6,10-11,15H2,(H,39,46)(H,40,47)/b41-24-,42-25+/t26-/m1/s1

InChI Key

YBDUMXZBKBTNGS-VEGWVUODSA-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
Aiolochroia crassa	LOTUS Database	35616633
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
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	8.25	ChemAxon
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	3.3	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	202.31 m³·mol⁻¹	ChemAxon
Polarizability	76.24 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7863513

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9589366

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zieminska E, Stafiej A, Pitsinos EN, Couladouros EA, Moutsos V, Kozlowska H, Toczylowska B, Lazarewicz JW: Synthetic bastadins modify the activity of ryanodine receptors in cultured cerebellar granule cells. Neurosignals. 2006-2007;15(6):283-92. doi: 10.1159/000107650. Epub 2007 Aug 27. [PubMed:17726341 ]
LOTUS database [Link]

Showing NP-Card for (12z,25e,29s)-5,21,33,36-tetrabromo-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 (NP0177243)

MOL for NP0177243 ((12z,25e,29s)-5,21,33,36-tetrabromo-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 NP0177243 ((12z,25e,29s)-5,21,33,36-tetrabromo-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 NP0177243 ((12z,25e,29s)-5,21,33,36-tetrabromo-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 NP0177243 ((12z,25e,29s)-5,21,33,36-tetrabromo-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 NP0177243 ((12z,25e,29s)-5,21,33,36-tetrabromo-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 NP0177243 ((12z,25e,29s)-5,21,33,36-tetrabromo-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 NP0177243 ((12z,25e,29s)-5,21,33,36-tetrabromo-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 NP0177243 ((12z,25e,29s)-5,21,33,36-tetrabromo-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 NP0177243 ((12z,25e,29s)-5,21,33,36-tetrabromo-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 NP0177243 ((12z,25e,29s)-5,21,33,36-tetrabromo-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)