NP-MRD: Showing NP-Card for n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid (NP0173030)

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Record Information

Version

2.0

Created at

2022-09-03 10:05:48 UTC

Updated at

2022-09-03 10:05:48 UTC

NP-MRD ID

NP0173030

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid

Description

CHEMBL509454 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. n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid is found in Aplysina cauliformis. Based on a literature review very few articles have been published on CHEMBL509454.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212052D          

 28 29  0  0  1  0            999 V2000
   -3.1270   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -3.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -2.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -3.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8084   -2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288   -2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138   -1.8963    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9644   -3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849   -3.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2698   -2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150   -4.7385    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6590   -3.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1741   -4.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    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  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  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
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 17 28  1  0  0  0  0
 14 28  1  0  0  0  0
M  END

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    7.1591    2.5863    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.1313    1.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708    1.3264    1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    1.8339    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    3.7059    1.0173 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    1.0563    0.1229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6968    1.2252    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -0.3946   -0.0472 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4495   -0.8567    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306   -0.0929    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998   -0.8232    1.6288 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -1.2645    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -1.4170   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -1.8353   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -2.0838    0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -1.9498   -1.4447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -2.3531   -1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -1.3935   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204   -1.7765   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -2.7826   -1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7001   -0.9738    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.1613    0.8975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9374    1.3531    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    2.1393    1.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451    1.9825   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095    1.4887   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837   -1.1288   -1.6153 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -0.7852   -1.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    3.2021    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7644    3.2335    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    1.7244    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    1.5059   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    1.7464    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -1.9115    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -0.7206    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -2.2454    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -1.7240   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -3.3667   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -2.3376   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317   -0.3484   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -1.3608    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9456   -1.6672    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689   -0.8400   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    1.8156    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704    0.4957   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753    1.5014   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8710    2.2183   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 23  1  0
 23 24  1  0
 23 22  2  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
 14 15  2  0
 14 13  1  0
 13 27  2  0
 27 28  1  0
  8 28  1  6
  8 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
 12 13  1  0
  6  8  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 24 44  1  0
 21 42  1  0
 21 43  1  0
 18 40  1  0
 18 41  1  0
 17 38  1  0
 17 39  1  0
 16 37  1  0
 12 35  1  0
 12 36  1  0
  9 34  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  6
  7 33  1  0
M  END


  Mrv1652309032212052D          

 28 29  0  0  1  0            999 V2000
   -3.1270   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -3.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -2.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -3.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8084   -2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288   -2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138   -1.8963    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9644   -3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849   -3.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2698   -2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150   -4.7385    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6590   -3.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1741   -4.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    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  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  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
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 17 28  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173030

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(O)=NCC(=O)CCNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(OC)=C(Br)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19Br2N3O7/c1-26-12-9(17)5-16(13(23)11(12)18)6-10(21-28-16)14(24)19-4-3-8(22)7-20-15(25)27-2/h5,13,23H,3-4,6-7H2,1-2H3,(H,19,24)(H,20,25)/t13-,16+/m0/s1

> <INCHI_KEY>
QRCHFTPWKYEDNH-XJKSGUPXSA-N

> <FORMULA>
C16H19Br2N3O7

> <MOLECULAR_WEIGHT>
525.15

> <EXACT_MASS>
522.958976

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
43.36777845878024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.3858262094887959

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.380445461140344

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8471217508332423

> <JCHEM_PKA_STRONGEST_BASIC>
0.3163257677653152

> <JCHEM_POLAR_SURFACE_AREA>
139.04000000000002

> <JCHEM_REFRACTIVITY>
106.60810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid

> <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  C   UNK     0      -5.837  -6.389   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.503  -7.159   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.170  -6.389   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.170  -4.849   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -1.836  -7.159   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.502  -6.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.831  -7.159   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.831  -8.699   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.165  -6.389   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.499  -7.159   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.832  -6.389   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.166  -7.159   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.166  -8.699   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.500  -6.389   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       7.661  -4.857   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       9.167  -4.537   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.937  -5.871   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.842  -4.625   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.374  -4.786   0.000  0.00  0.00           C+0
HETATM   20 Br   UNK     0      13.279  -3.540   0.000  0.00  0.00          Br+0
HETATM   21  C   UNK     0      13.000  -6.193   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.532  -6.354   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.437  -5.108   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.095  -7.438   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0      12.721  -8.845   0.000  0.00  0.00          Br+0
HETATM   26  C   UNK     0      10.563  -7.277   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.658  -8.523   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.907  -7.015   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26   28                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
CONECT   28   17   14                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₉Br₂N₃O₇

Average Mass

525.1500 Da

Monoisotopic Mass

522.95898 Da

IUPAC Name

N-(4-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid

Traditional Name

N-(4-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid

CAS Registry Number

Not Available

SMILES

COC(O)=NCC(=O)CCNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(OC)=C(Br)[C@@H]2O

InChI Identifier

InChI=1S/C16H19Br2N3O7/c1-26-12-9(17)5-16(13(23)11(12)18)6-10(21-28-16)14(24)19-4-3-8(22)7-20-15(25)27-2/h5,13,23H,3-4,6-7H2,1-2H3,(H,19,24)(H,20,25)/t13-,16+/m0/s1

InChI Key

QRCHFTPWKYEDNH-XJKSGUPXSA-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
Aplysina cauliformis	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

Methylcarbamate
Isoxazoline
Carbamic acid ester
Bromohydrin
Carboxamide group
Halohydrin
Ketone
Oxime ether
Secondary alcohol
Secondary carboxylic acid amide
Vinyl bromide
Oxacycle
Azacycle
Carboxylic acid derivative
Bromoalkene
Haloalkene
Vinyl halide
Organic oxide
Organobromide
Organohalogen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
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	0.94	ALOGPS
logP	0.39	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	0.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.04 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.61 m³·mol⁻¹	ChemAxon
Polarizability	43.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

8777537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10602167

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid (NP0173030)

MOL for NP0173030 (n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid)

3D MOL for NP0173030 (n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid)

3D SDF for NP0173030 (n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid)

3D-SDF for NP0173030 (n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid)

PDB for NP0173030 (n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid)

3D PDB for NP0173030 (n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid)

SMILES for NP0173030 (n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid)

INCHI for NP0173030 (n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid)

Structure for NP0173030 (n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid)

3D Structure for NP0173030 (n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxobutyl)methoxycarboximidic acid)