NP-MRD: Showing NP-Card for (12z,25z,29s)-5,16,21,33,36-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 (NP0218995)

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Record Information

Version

2.0

Created at

2022-09-05 19:50:33 UTC

Updated at

2022-09-05 19:50:34 UTC

NP-MRD ID

NP0218995

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(12z,25z,29s)-5,16,21,33,36-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 8 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,25z,29s)-5,16,21,33,36-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 Aiolochroia crassa and Ianthella basta. (12z,25z,29s)-5,16,21,33,36-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 1990 (PMID: 2089117). Based on a literature review very few articles have been published on Bastadin 8.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052221502D          

 52 56  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052221502D          

 52 56  0  0  1  0            999 V2000
    6.8249    1.3137    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
    9.7092   -2.3174    0.0000 Br  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
   11.4303   -7.0174    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  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
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
 18 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 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
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 32 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>
NP0218995

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O\N=C1\CC2=CC(Br)=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/C34H27Br5N4O9/c35-19-13-18-1-2-27(19)51-28-11-15(5-20(36)30(28)45)3-4-40-33(47)24(42-49)9-16-7-22(38)32(23(39)8-16)52-29-12-17(6-21(37)31(29)46)10-25(43-50)34(48)41-14-26(18)44/h1-2,5-8,11-13,26,44-46,49-50H,3-4,9-10,14H2,(H,40,47)(H,41,48)/b42-24-,43-25-/t26-/m1/s1

> <INCHI_KEY>
XRCOVLHHCDFIHF-DAQHDTCKSA-N

> <FORMULA>
C34H27Br5N4O9

> <MOLECULAR_WEIGHT>
1035.129

> <EXACT_MASS>
1029.769493

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
79.36437418892025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12Z,25Z,29S)-5,16,21,33,36-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_LOGP>
8.9886126966024

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.4071030569779723

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0012871010280522

> <JCHEM_PKA_STRONGEST_BASIC>
3.15234608186103

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
209.93189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(12Z,25Z,29S)-5,16,21,33,36-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                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-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 Br   UNK     0      18.124  -4.326   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0      19.905  -2.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.181  -0.742   0.000  0.00  0.00           C+0
HETATM   11 Br   UNK     0      21.624  -0.206   0.000  0.00  0.00          Br+0
HETATM   12  C   UNK     0      18.978   0.238   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.947  -3.542   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      21.710  -4.935   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.013  -6.339   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.746  -7.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.333  -7.642   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.080  -6.285   0.000  0.00  0.00           C+0
HETATM   19 Br   UNK     0      25.619  -6.252   0.000  0.00  0.00          Br+0
HETATM   20  C   UNK     0      23.277  -4.965   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.044  -3.630   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.089  -9.234   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.306 -10.639   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      21.532 -11.572   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      21.337 -13.099   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      19.177 -11.752   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.104 -12.982   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      17.793 -12.532   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      16.286 -12.969   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.701 -12.929   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.422 -14.443   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.176 -12.391   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.393 -10.833   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.228  -9.823   0.000  0.00  0.00           C+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   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    9   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14   21                                                  
CONECT   21   20                                                            
CONECT   22   16   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   32                                                       
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

Not Available

Chemical Formula

C₃₄H₂₇Br₅N₄O₉

Average Mass

1035.1290 Da

Monoisotopic Mass

1029.76949 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O\N=C1\CC2=CC(Br)=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/C34H27Br5N4O9/c35-19-13-18-1-2-27(19)51-28-11-15(5-20(36)30(28)45)3-4-40-33(47)24(42-49)9-16-7-22(38)32(23(39)8-16)52-29-12-17(6-21(37)31(29)46)10-25(43-50)34(48)41-14-26(18)44/h1-2,5-8,11-13,26,44-46,49-50H,3-4,9-10,14H2,(H,40,47)(H,41,48)/b42-24-,43-25-/t26-/m1/s1

InChI Key

XRCOVLHHCDFIHF-DAQHDTCKSA-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

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

7851716

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9577277

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Miao SC, Andersen RJ, Allen TM: Cytotoxic metabolites from the sponge Ianthella basta collected in Papua New Guinea. J Nat Prod. 1990 Nov-Dec;53(6):1441-6. doi: 10.1021/np50072a007. [PubMed:2089117 ]
LOTUS database [Link]

Showing NP-Card for (12z,25z,29s)-5,16,21,33,36-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 (NP0218995)

MOL for NP0218995 ((12z,25z,29s)-5,16,21,33,36-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 NP0218995 ((12z,25z,29s)-5,16,21,33,36-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 NP0218995 ((12z,25z,29s)-5,16,21,33,36-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 NP0218995 ((12z,25z,29s)-5,16,21,33,36-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 NP0218995 ((12z,25z,29s)-5,16,21,33,36-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 NP0218995 ((12z,25z,29s)-5,16,21,33,36-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 NP0218995 ((12z,25z,29s)-5,16,21,33,36-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 NP0218995 ((12z,25z,29s)-5,16,21,33,36-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 NP0218995 ((12z,25z,29s)-5,16,21,33,36-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 NP0218995 ((12z,25z,29s)-5,16,21,33,36-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)