NP-MRD: Showing NP-Card for 7,9-dibromo-n-[4-({7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-3-oxobutyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide (NP0233807)

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Record Information

Version

2.0

Created at

2022-09-06 15:32:43 UTC

Updated at

2022-09-06 15:32:44 UTC

NP-MRD ID

NP0233807

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

7,9-Dibromo-N-[4-({7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]Deca-2,6,8-trien-3-yl}formamido)-3-oxobutyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]Deca-2,6,8-triene-3-carboxamide belongs to the class of organic compounds known as isoxazolines. Isoxazolines are compounds containing a five-member unsaturated aliphatic ring, with an oxygen atom adjacent to a nitrogen atoms, and three carbon atoms. 7,9-dibromo-n-[4-({7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-3-oxobutyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide is found in Aplysina cavernicola. Based on a literature review very few articles have been published on 7,9-dibromo-N-[4-({7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]Deca-2,6,8-trien-3-yl}formamido)-3-oxobutyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]Deca-2,6,8-triene-3-carboxamide.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062217322D          

 41 44  0  0  0  0            999 V2000
   -2.6956   -9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   -8.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -7.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -7.1509    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793   -5.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -6.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -6.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -8.3133    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -4.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -3.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -5.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -4.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -3.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402   -3.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7607   -3.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456   -3.2940    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0962   -4.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9167   -4.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4016   -4.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6113   -5.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469   -6.1363    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.7908   -5.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059   -5.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -5.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -6.0532    0.0000 C   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  2  0  0  0  0
  3 10  1  0  0  0  0
 10 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 40  1  0  0  0  0
 26 40  1  0  0  0  0
 14 41  1  0  0  0  0
  8 41  1  0  0  0  0
M  END


  Mrv1652309062217322D          

 41 44  0  0  0  0            999 V2000
   -2.6956   -9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   -8.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -7.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -7.1509    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793   -5.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -6.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -6.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -8.3133    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -4.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -3.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -5.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -4.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -3.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402   -3.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7607   -3.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456   -3.2940    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0962   -4.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9167   -4.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4016   -4.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6113   -5.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469   -6.1363    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.7908   -5.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059   -5.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -5.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -6.0532    0.0000 C   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  2  0  0  0  0
  3 10  1  0  0  0  0
 10 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 40  1  0  0  0  0
 26 40  1  0  0  0  0
 14 41  1  0  0  0  0
  8 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233807

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)C(O)C2(CN=C(C2)C(=O)NCC(=O)CCNC(=O)C2=NOC3(C2)C=C(Br)C(OC)=C(Br)C3O)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C25H26Br4N4O8/c1-39-18-12(26)5-24(20(35)16(18)28)7-14(32-10-24)22(37)31-9-11(34)3-4-30-23(38)15-8-25(41-33-15)6-13(27)19(40-2)17(29)21(25)36/h5-6,20-21,35-36H,3-4,7-10H2,1-2H3,(H,30,38)(H,31,37)

> <INCHI_KEY>
WHMSDQSUQQPCBG-UHFFFAOYSA-N

> <FORMULA>
C25H26Br4N4O8

> <MOLECULAR_WEIGHT>
830.119

> <EXACT_MASS>
825.848416

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
66.49134370506445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.040447477333333925

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.539361759505287

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.991373899999903

> <JCHEM_PKA_STRONGEST_BASIC>
1.9265398107644396

> <JCHEM_POLAR_SURFACE_AREA>
168.13999999999996

> <JCHEM_REFRACTIVITY>
165.5661

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.032 -17.086   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.937 -15.840   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.311 -14.433   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.216 -13.187   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0      -7.747 -13.348   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0      -5.589 -11.780   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.495 -10.535   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.058 -11.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.153 -12.865   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.779 -14.272   0.000  0.00  0.00           C+0
HETATM   11 Br   UNK     0      -2.874 -15.518   0.000  0.00  0.00          Br+0
HETATM   12  C   UNK     0      -4.828 -10.286   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.797  -9.141   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.391  -9.768   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.057  -8.998   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.057  -7.458   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.277  -9.768   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.610  -8.998   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.944  -9.768   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.944 -11.308   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.278  -8.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.612  -9.768   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.945  -8.998   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.279  -9.768   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.279 -11.308   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.613  -8.998   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.774  -7.466   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      11.280  -7.146   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.050  -8.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.955  -7.234   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.487  -7.395   0.000  0.00  0.00           C+0
HETATM   32 Br   UNK     0      15.392  -6.149   0.000  0.00  0.00          Br+0
HETATM   33  C   UNK     0      15.113  -8.802   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.645  -8.963   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.550  -7.717   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.208 -10.047   0.000  0.00  0.00           C+0
HETATM   37 Br   UNK     0      14.834 -11.454   0.000  0.00  0.00          Br+0
HETATM   38  C   UNK     0      12.676  -9.887   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.771 -11.132   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.019  -9.624   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.552 -11.299   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   41                                             
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   41                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   38   40                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40   29   26                                                       
CONECT   41   14    8                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆Br₄N₄O₈

Average Mass

830.1190 Da

Monoisotopic Mass

825.84842 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(Br)C(O)C2(CN=C(C2)C(=O)NCC(=O)CCNC(=O)C2=NOC3(C2)C=C(Br)C(OC)=C(Br)C3O)C=C1Br

InChI Identifier

InChI=1S/C25H26Br4N4O8/c1-39-18-12(26)5-24(20(35)16(18)28)7-14(32-10-24)22(37)31-9-11(34)3-4-30-23(38)15-8-25(41-33-15)6-13(27)19(40-2)17(29)21(25)36/h5-6,20-21,35-36H,3-4,7-10H2,1-2H3,(H,30,38)(H,31,37)

InChI Key

WHMSDQSUQQPCBG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aplysina cavernicola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoxazolines. Isoxazolines are compounds containing a five-member unsaturated aliphatic ring, with an oxygen atom adjacent to a nitrogen atoms, and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolines

Sub Class

Isoxazolines

Direct Parent

Isoxazolines

Alternative Parents

Substituents

Isoxazoline
Pyrroline
Bromohydrin
Carboxamide group
Halohydrin
Ketimine
Ketone
Oxime ether
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Bromoalkene
Haloalkene
Organic 1,3-dipolar compound
Vinyl bromide
Vinyl halide
Propargyl-type 1,3-dipolar organic compound
Organobromide
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Imine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.04	ChemAxon
pKa (Strongest Acidic)	11.99	ChemAxon
pKa (Strongest Basic)	1.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	168.14 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	165.57 m³·mol⁻¹	ChemAxon
Polarizability	66.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

162893197

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-[4-({7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-3-oxobutyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide (NP0233807)

MOL for NP0233807 (7,9-dibromo-n-[4-({7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-3-oxobutyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D MOL for NP0233807 (7,9-dibromo-n-[4-({7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-3-oxobutyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D SDF for NP0233807 (7,9-dibromo-n-[4-({7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-3-oxobutyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D-SDF for NP0233807 (7,9-dibromo-n-[4-({7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-3-oxobutyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

PDB for NP0233807 (7,9-dibromo-n-[4-({7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-3-oxobutyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D PDB for NP0233807 (7,9-dibromo-n-[4-({7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-3-oxobutyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

SMILES for NP0233807 (7,9-dibromo-n-[4-({7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-3-oxobutyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

INCHI for NP0233807 (7,9-dibromo-n-[4-({7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-3-oxobutyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

Structure for NP0233807 (7,9-dibromo-n-[4-({7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-3-oxobutyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D Structure for NP0233807 (7,9-dibromo-n-[4-({7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)-3-oxobutyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)