NP-MRD: Showing NP-Card for n-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino}phenyl)carboximidic acid (NP0142986)

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Record Information

Version

2.0

Created at

2022-09-01 21:39:20 UTC

Updated at

2022-09-01 21:39:20 UTC

NP-MRD ID

NP0142986

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino}phenyl)carboximidic acid

Description

N-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxo-3H-phenoxazin-2-yl]amino}phenyl)carboximidic acid belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring. Based on a literature review very few articles have been published on N-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxo-3H-phenoxazin-2-yl]amino}phenyl)carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012223392D          

 28 31  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 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
 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  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 24 28  2  0  0  0  0
 19 28  1  0  0  0  0
M  END

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   -0.3497    2.5322    3.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    1.9168    2.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223    1.7422    2.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    1.0867    1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736    0.8999    1.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    0.2724    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    0.0784    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560   -0.5814   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307   -1.0640   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -1.7613   -2.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432   -3.1140   -2.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -0.8690   -1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -0.2070   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813   -0.0328   -0.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    0.6038    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984    0.8110    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    1.4619    1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    1.7081    2.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    1.1629    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738    1.9620    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4587    1.4969    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894    0.2017   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5930   -0.2702   -0.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019   -0.5991    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373   -1.9263   -0.3929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819   -2.2119   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -1.2572   -2.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -0.1258    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    2.1009    3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440    0.4677    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386   -0.6982   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -1.6007   -3.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -1.3909   -3.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710   -3.3446   -1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -1.2376   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    0.4382    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    2.3904    2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551    2.9749    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3201    2.1368    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706   -1.2289   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -3.2419   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605   -0.8604   -3.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -0.8225    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 28  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 12  9  1  0
 13  6  1  0
 15  4  1  0
 28 19  1  0
 11 34  1  0
 10 32  1  0
 10 33  1  0
  8 31  1  0
  7 30  1  0
  3 29  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 28 43  1  0
 26 41  1  0
 27 42  1  0
 16 36  1  0
 12 35  1  0
M  END


  Mrv1652309012223392D          

 28 31  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 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
 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  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 24 28  2  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC=C2OC3=CC(=O)C(NC4=CC=C(O)C(=C4)N=CO)=CC3=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N3O5/c24-9-11-1-4-19-15(5-11)23-16-7-14(18(27)8-20(16)28-19)22-12-2-3-17(26)13(6-12)21-10-25/h1-8,10,22,24,26H,9H2,(H,21,25)

> <INCHI_KEY>
QBMGASVHVDSWQK-UHFFFAOYSA-N

> <FORMULA>
C20H15N3O5

> <MOLECULAR_WEIGHT>
377.356

> <EXACT_MASS>
377.101170595

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16798420294987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxo-3H-phenoxazin-2-yl]amino}phenyl)carboximidic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.760785510333333

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.96504567910434

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.68373483815217

> <JCHEM_PKA_STRONGEST_BASIC>
-0.25169850186194676

> <JCHEM_POLAR_SURFACE_AREA>
123.74000000000001

> <JCHEM_REFRACTIVITY>
109.82600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino}phenyl)carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.334 -10.010   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    4   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   24   19                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
N-(2-Hydroxy-5-{[8-(hydroxymethyl)-3-oxo-3H-phenoxazin-2-yl]amino}phenyl)carboximidate	Generator

Chemical Formula

C₂₀H₁₅N₃O₅

Average Mass

377.3560 Da

Monoisotopic Mass

377.10117 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OCC1=CC=C2OC3=CC(=O)C(NC4=CC=C(O)C(=C4)N=CO)=CC3=NC2=C1

InChI Identifier

InChI=1S/C20H15N3O5/c24-9-11-1-4-19-15(5-11)23-16-7-14(18(27)8-20(16)28-19)22-12-2-3-17(26)13(6-12)21-10-25/h1-8,10,22,24,26H,9H2,(H,21,25)

InChI Key

QBMGASVHVDSWQK-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Phenoxazines

Direct Parent

Phenoxazines

Alternative Parents

Substituents

Phenoxazine
Anilide
P-aminophenol
Aniline or substituted anilines
N-arylamide
Aminophenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Cyclic ketone
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Secondary amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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

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

163112529

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino}phenyl)carboximidic acid (NP0142986)

MOL for NP0142986 (n-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino}phenyl)carboximidic acid)

3D MOL for NP0142986 (n-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino}phenyl)carboximidic acid)

3D SDF for NP0142986 (n-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino}phenyl)carboximidic acid)

3D-SDF for NP0142986 (n-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino}phenyl)carboximidic acid)

PDB for NP0142986 (n-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino}phenyl)carboximidic acid)

3D PDB for NP0142986 (n-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino}phenyl)carboximidic acid)

SMILES for NP0142986 (n-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino}phenyl)carboximidic acid)

INCHI for NP0142986 (n-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino}phenyl)carboximidic acid)

Structure for NP0142986 (n-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino}phenyl)carboximidic acid)

3D Structure for NP0142986 (n-(2-hydroxy-5-{[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino}phenyl)carboximidic acid)