NP-MRD: Showing NP-Card for Elloxazinone B (NP0007039)

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Record Information

Version

2.0

Created at

2020-12-09 03:56:33 UTC

Updated at

2021-07-15 16:56:29 UTC

NP-MRD ID

NP0007039

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Elloxazinone B

Provided By

NPAtlas

Description

Elloxazinone B is found in Streptomyces and Streptomyces griseus. Elloxazinone B was first documented in 2007 (PMID: 17456980). Based on a literature review very few articles have been published on Elloxazinone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118373D          

 31 33  0  0  0  0            999 V2000
   -1.4205    2.7094    0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    1.7898    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    2.2705    0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    0.3632    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -0.1734    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    0.5985   -0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    0.0058   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.7893   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    0.1487   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    0.9333   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338    0.3647   -0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    2.3044   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -1.2226   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.0134   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -1.3698   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -2.1233   -0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -1.6176   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -2.3736   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.8257    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -2.5354    0.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469   -0.4546    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    0.1249    0.5217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    3.4509   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    2.6287    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    1.8625   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    2.9351   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -1.6781   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -3.0864   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -3.4686   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3817    0.2140   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    0.4488    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 21  4  2  0  0  0  0
 17  5  1  0  0  0  0
 15  7  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  8 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 18 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END

     RDKit          3D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.4205    2.7094    0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    1.7898    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    2.2705    0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    0.3632    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -0.1734    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    0.5985   -0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    0.0058   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.7893   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    0.1487   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    0.9333   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338    0.3647   -0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    2.3044   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -1.2226   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.0134   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -1.3698   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -2.1233   -0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -1.6176   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -2.3736   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.8257    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -2.5354    0.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469   -0.4546    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    0.1249    0.5217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    3.4509   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    2.6287    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    1.8625   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    2.9351   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -1.6781   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -3.0864   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -3.4686   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3817    0.2140   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    0.4488    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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  9 13  2  0
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 21  4  2  0
 17  5  1  0
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  8 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 18 29  1  0
 22 30  1  0
 22 31  1  0
M  END


  Mrv1652306242118373D          

 31 33  0  0  0  0            999 V2000
   -1.4205    2.7094    0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    1.7898    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    2.2705    0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    0.3632    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -0.1734    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    0.5985   -0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    0.0058   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.7893   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    0.1487   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    0.9333   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338    0.3647   -0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    2.3044   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -1.2226   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.0134   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -1.3698   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -2.1233   -0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -1.6176   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -2.3736   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.8257    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -2.5354    0.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469   -0.4546    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    0.1249    0.5217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    3.4509   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5101    2.9351   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5992   -3.0864   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3817    0.2140   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    0.4488    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 10 12  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 21  4  2  0  0  0  0
 17  5  1  0  0  0  0
 15  7  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  8 25  1  0  0  0  0
 12 26  1  0  0  0  0
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 14 28  1  0  0  0  0
 18 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007039

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C2OC3=C([H])C(=O)C(N([H])[H])=C(C(=O)N([H])[H])C3=NC2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H9N3O5/c15-11-7(18)4-9-12(10(11)13(16)19)17-6-3-5(14(20)21)1-2-8(6)22-9/h1-4H,15H2,(H2,16,19)(H,20,21)

> <INCHI_KEY>
KWCIFDPCOYGUFV-UHFFFAOYSA-N

> <FORMULA>
C14H9N3O5

> <MOLECULAR_WEIGHT>
299.242

> <EXACT_MASS>
299.054220402

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
28.245323764129427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-1-carbamoyl-3-oxo-3H-phenoxazine-8-carboxylic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.3683671563333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.036508501424535

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.825648811519987

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1655005329342005

> <JCHEM_POLAR_SURFACE_AREA>
145.07000000000002

> <JCHEM_REFRACTIVITY>
78.72129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-amino-9-carbamoyl-7-oxophenoxazine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.4205    2.7094    0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    1.7898    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    2.2705    0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0272    0.5985   -0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    0.0058   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.7893   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    0.1487   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    0.9333   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338    0.3647   -0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    2.3044   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -1.2226   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.0134   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -1.3698   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3698   -1.8257    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -2.5354    0.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469   -0.4546    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    0.1249    0.5217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    3.4509   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    2.6287    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    1.8625   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    2.9351   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -1.6781   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -3.0864   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -3.4686   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3817    0.2140   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    0.4488    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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 13 27  1  0
 14 28  1  0
 18 29  1  0
 22 30  1  0
 22 31  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  N   UNK     0      -1.421   2.709   0.302  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.490   1.790   0.366  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.635   2.271   0.560  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.344   0.363   0.224  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.094  -0.173   0.011  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.027   0.599  -0.072  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.229   0.006  -0.284  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.380   0.789  -0.370  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.581   0.149  -0.585  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.830   0.933  -0.685  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.934   0.365  -0.881  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.816   2.304  -0.565  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.650  -1.223  -0.712  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.503  -2.013  -0.627  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.301  -1.370  -0.411  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.207  -2.123  -0.330  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.972  -1.618  -0.129  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.122  -2.374  -0.041  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.370  -1.826   0.173  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.412  -2.535   0.251  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.447  -0.455   0.301  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.726   0.125   0.522  0.00  0.00           N+0
HETATM   23  H   UNK     0      -1.431   3.451  -0.415  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.641   2.629   0.975  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.357   1.863  -0.275  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.510   2.935  -1.294  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.615  -1.678  -0.880  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.599  -3.086  -0.732  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.062  -3.469  -0.143  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.382   0.214  -0.285  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.991   0.449   1.469  0.00  0.00           H+0
CONECT    1    2   23   24                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   26                                                       
CONECT   13    9   14   27                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14   16    7                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18    5                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22    4                                                  
CONECT   22   21   30   31                                                  
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    8                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   18                                                            
CONECT   30   22                                                            
CONECT   31   22                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

RDKit          3D

31 33  0  0  0  0  0  0  0  0999 V2000
   -1.4205    2.7094    0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    1.7898    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    2.2705    0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    0.3632    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -0.1734    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    0.5985   -0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    0.0058   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.7893   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    0.1487   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    0.9333   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338    0.3647   -0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    2.3044   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -1.2226   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.0134   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -1.3698   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -2.1233   -0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -1.6176   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -2.3736   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.8257    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -2.5354    0.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469   -0.4546    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    0.1249    0.5217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    3.4509   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    2.6287    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    1.8625   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    2.9351   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -1.6781   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -3.0864   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -3.4686   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3817    0.2140   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    0.4488    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21  4  2  0
 17  5  1  0
 15  7  1  0
  1 23  1  0
  1 24  1  0
  8 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 18 29  1  0
 22 30  1  0
 22 31  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Amino-1-(C-hydroxycarbonimidoyl)-3-oxo-3H-phenoxazine-8-carboxylate	Generator

Chemical Formula

C₁₄H₉N₃O₅

Average Mass

299.2420 Da

Monoisotopic Mass

299.05422 Da

IUPAC Name

2-amino-1-carbamoyl-3-oxo-3H-phenoxazine-8-carboxylic acid

Traditional Name

8-amino-9-carbamoyl-7-oxophenoxazine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(=O)C1=C(N)C(=O)C=C2OC3=C(C=C(C=C3)C(O)=O)N=C12

InChI Identifier

InChI=1S/C14H9N3O5/c15-11-7(18)4-9-12(10(11)13(16)19)17-6-3-5(14(20)21)1-2-8(6)22-9/h1-4H,15H2,(H2,16,19)(H,20,21)

InChI Key

KWCIFDPCOYGUFV-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces	NPAtlas	17456980
Streptomyces griseus	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound 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
Benzenoid
Vinylogous amide
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Cyclic ketone
Amino acid
Carboxylic acid
Azacycle
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Amine
Primary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
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	0.02	ALOGPS
logP	-0.37	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	145.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.72 m³·mol⁻¹	ChemAxon
Polarizability	28.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016011

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17591971

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16658737

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Graf E, Schneider K, Nicholson G, Strobele M, Jones AL, Goodfellow M, Beil W, Sussmuth RD, Fiedler HP: Elloxazinones A and B, New Aminophenoxazinones from Streptomyces griseus Acta 2871. J Antibiot (Tokyo). 2007 Apr;60(4):277-84. doi: 10.1038/ja.2007.35. [PubMed:17456980 ]

Showing NP-Card for Elloxazinone B (NP0007039)

MOL for NP0007039 (Elloxazinone B)

3D MOL for NP0007039 (Elloxazinone B)

3D SDF for NP0007039 (Elloxazinone B)

3D-SDF for NP0007039 (Elloxazinone B)

PDB for NP0007039 (Elloxazinone B)

3D PDB for NP0007039 (Elloxazinone B)

SMILES for NP0007039 (Elloxazinone B)

INCHI for NP0007039 (Elloxazinone B)

Structure for NP0007039 (Elloxazinone B)

3D Structure for NP0007039 (Elloxazinone B)