NP-MRD: Showing NP-Card for 7,9-dibromo-n-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide (NP0141571)

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Record Information

Version

2.0

Created at

2022-09-01 19:55:08 UTC

Updated at

2022-09-01 19:55:08 UTC

NP-MRD ID

NP0141571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,9-dibromo-n-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

Description

FISTULARIN-3 belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 7,9-dibromo-n-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide is found in Agelas oroides, Aiolochroia crassa, Aplysina aerophoba, Aplysina caissara, Aplysina cauliformis, Aplysina fistularis, Pseudovibrio denitrificans and Verongula gigantea. FISTULARIN-3 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151517192D          

 52 56  0  0  0  0            999 V2000
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  3 51  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004151517192D          

 52 56  0  0  0  0            999 V2000
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    0.0052   -4.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   -5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -5.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -5.0206    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -6.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -6.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -7.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -7.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -8.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -8.4367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -7.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   -8.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   -9.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -8.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485   -8.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -8.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -7.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774   -8.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919   -8.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   -8.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208   -8.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208   -7.2762    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3353   -8.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353   -9.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208   -9.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   -9.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919   -9.7512    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.0498   -9.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7643   -9.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498  -10.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7643  -10.9887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7643  -11.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498  -12.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4787  -12.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2324  -11.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7844  -12.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3719  -13.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5650  -13.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1924  -13.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5280  -14.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3484  -14.1443    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.0430  -14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2226  -14.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7376  -15.3067    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.8870  -13.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0665  -13.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3786  -15.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1991  -15.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -7.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -6.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -6.1830    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
  8 50  1  0  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>
NP0141571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)C(O)C2(CC(=NO2)C(=O)NCC(O)COC2=C(Br)C=C(C=C2Br)C(O)CNC(=O)C2=NOC3(C2)C=C(Br)C(OC)=C(Br)C3O)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C31H30Br6N4O11/c1-48-24-16(34)5-30(26(44)21(24)36)7-18(40-51-30)28(46)38-9-13(42)11-50-23-14(32)3-12(4-15(23)33)20(43)10-39-29(47)19-8-31(52-41-19)6-17(35)25(49-2)22(37)27(31)45/h3-6,13,20,26-27,42-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)

> <INCHI_KEY>
TURTULDFIIAPTC-UHFFFAOYSA-N

> <FORMULA>
C31H30Br6N4O11

> <MOLECULAR_WEIGHT>
1114.022

> <EXACT_MASS>
1107.701136

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
85.88664902322535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,9-dibromo-N-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
2.250951283666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.031079600289937

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.581803253390206

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4038041132391216

> <JCHEM_POLAR_SURFACE_AREA>
209.98999999999998

> <JCHEM_REFRACTIVITY>
210.38799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,9-dibromo-N-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      -1.522  -8.889   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.010  -9.050   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.636 -10.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.168 -10.618   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0       3.073  -9.372   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0       2.794 -12.025   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.326 -12.185   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.889 -13.270   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.395 -13.591   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.556 -15.122   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.149 -15.749   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       1.119 -14.604   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.890 -15.892   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.890 -17.432   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       6.223 -15.122   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.557 -15.892   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.891 -15.122   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.891 -13.582   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.225 -15.892   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.558 -15.122   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.892 -15.892   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.226 -15.122   0.000  0.00  0.00           C+0
HETATM   23 Br   UNK     0      14.226 -13.582   0.000  0.00  0.00          Br+0
HETATM   24  C   UNK     0      15.559 -15.892   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.559 -17.432   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.226 -18.202   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.892 -17.432   0.000  0.00  0.00           C+0
HETATM   28 Br   UNK     0      11.558 -18.202   0.000  0.00  0.00          Br+0
HETATM   29  C   UNK     0      16.893 -18.202   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.227 -17.432   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.893 -19.742   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      18.227 -20.512   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      18.227 -22.052   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.893 -22.822   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      19.560 -22.822   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      20.967 -22.196   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      21.998 -23.340   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      21.228 -24.674   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.721 -24.354   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.759 -24.835   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.386 -26.242   0.000  0.00  0.00           C+0
HETATM   42 Br   UNK     0      24.917 -26.403   0.000  0.00  0.00          Br+0
HETATM   43  C   UNK     0      22.480 -27.488   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.949 -27.327   0.000  0.00  0.00           C+0
HETATM   45 Br   UNK     0      20.044 -28.573   0.000  0.00  0.00          Br+0
HETATM   46  C   UNK     0      20.322 -25.920   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      18.791 -25.759   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      23.107 -28.894   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      24.638 -29.055   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.357 -13.109   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.269 -11.703   0.000  0.00  0.00           C+0
HETATM   52 Br   UNK     0      -1.801 -11.542   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   50                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   21   28                                                  
CONECT   28   27                                                            
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   46                                             
CONECT   39   38   35                                                       
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   38   47                                                  
CONECT   47   46                                                            
CONECT   48   43   49                                                       
CONECT   49   48                                                            
CONECT   50    8   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

C₃₁H₃₀Br₆N₄O₁₁

Average Mass

1114.0220 Da

Monoisotopic Mass

1107.70114 Da

IUPAC Name

7,9-dibromo-N-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(Br)C(O)C2(CC(=NO2)C(=O)NCC(O)COC2=C(Br)C=C(C=C2Br)C(O)CNC(=O)C2=NOC3(C2)C=C(Br)C(OC)=C(Br)C3O)C=C1Br

InChI Identifier

InChI=1S/C31H30Br6N4O11/c1-48-24-16(34)5-30(26(44)21(24)36)7-18(40-51-30)28(46)38-9-13(42)11-50-23-14(32)3-12(4-15(23)33)20(43)10-39-29(47)19-8-31(52-41-19)6-17(35)25(49-2)22(37)27(31)45/h3-6,13,20,26-27,42-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)

InChI Key

TURTULDFIIAPTC-UHFFFAOYSA-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
Agelas oroides	LOTUS Database	35616633
Aiolochroia crassa	LOTUS Database	35616633
Aplysina aerophoba	LOTUS Database	35616633
Aplysina caissara	LOTUS Database	35616633
Aplysina cauliformis	LOTUS Database	35616633
Aplysina fistularis	LOTUS Database	35616633
Pseudovibrio denitrificans	LOTUS Database	35616633
Verongula gigantea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Isoxazoline
Bromohydrin
Carboxamide group
Halohydrin
Oxime ether
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Azacycle
Bromoalkene
Carboxylic acid derivative
Ether
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl bromide
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Aromatic alcohol
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
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	4.2	ALOGPS
logP	2.25	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	210.39 m³·mol⁻¹	ChemAxon
Polarizability	85.89 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	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

328951

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,9-dibromo-n-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide (NP0141571)

MOL for NP0141571 (7,9-dibromo-n-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D MOL for NP0141571 (7,9-dibromo-n-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D SDF for NP0141571 (7,9-dibromo-n-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D-SDF for NP0141571 (7,9-dibromo-n-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

PDB for NP0141571 (7,9-dibromo-n-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D PDB for NP0141571 (7,9-dibromo-n-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

SMILES for NP0141571 (7,9-dibromo-n-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

INCHI for NP0141571 (7,9-dibromo-n-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

Structure for NP0141571 (7,9-dibromo-n-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D Structure for NP0141571 (7,9-dibromo-n-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)