NP-MRD: Showing NP-Card for 2-amino-8-[8-hydroxy-9-(1h-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid (NP0213231)

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Record Information

Version

2.0

Created at

2022-09-05 12:09:11 UTC

Updated at

2022-09-05 12:09:11 UTC

NP-MRD ID

NP0213231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-8-[8-hydroxy-9-(1h-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid

Description

2-Amino-8-[8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-10,12,14-trien-16-yl]-3-oxo-3H-phenoxazine-1,9-dicarboxylic 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. 2-amino-8-[8-hydroxy-9-(1h-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid is found in Plectosphaerella cucumerina. 2-Amino-8-[8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-10,12,14-trien-16-yl]-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171513002D          

 56 64  0  0  0  0            999 V2000
   -2.1249    3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    2.6990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    3.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    1.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890    0.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    0.9353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    1.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901    0.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    2.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    3.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4462    0.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  2  0  0  0  0
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 32 33  1  0  0  0  0
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 33 34  2  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 26 38  1  0  0  0  0
 16 39  1  0  0  0  0
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 51 56  1  0  0  0  0
M  END

     RDKit          3D

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 27 28  2  0
 28 29  1  0
 29 31  1  0
 29 30  2  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  3  1  0
  3  4  1  0
  3  2  1  6
  2  1  1  0
  3 55  1  0
 55 56  1  0
 55 53  1  0
 53 54  2  0
 38 39  1  6
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
  7 50  1  0
 47 39  1  0
 53 50  1  0
 47 42  1  0
 37 38  1  0
 28 10  1  0
 37 32  1  0
 27 13  1  0
 25 15  1  0
 52 83  1  0
 52 84  1  0
 52 85  1  0
 48 81  1  1
 49 82  1  0
  8 63  1  1
 33 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 11 64  1  0
 12 65  1  0
 16 66  1  0
 20 67  1  0
 20 68  1  0
 24 69  1  0
 31 70  1  0
  4 60  1  0
  4 61  1  0
  4 62  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
 56 86  1  0
 56 87  1  0
 56 88  1  0
 40 75  1  0
 41 76  1  0
 43 77  1  0
 44 78  1  0
 45 79  1  0
 46 80  1  0
M  END


  Mrv1533004171513002D          

 56 64  0  0  0  0            999 V2000
   -2.1249    3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    2.6990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    3.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    1.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890    0.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    0.9353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    1.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901    0.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    2.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    3.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293    4.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    5.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715    6.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    7.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    8.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    8.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    9.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    8.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    7.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    7.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444    6.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415    8.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    7.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    6.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    5.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    5.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    4.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    4.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    5.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    9.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    2.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    3.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    3.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    0.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597    1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    1.2553    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  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  2  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 26 38  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 14 44  1  0  0  0  0
 39 44  1  0  0  0  0
 15 45  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  2  0  0  0  0
 14 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 48 56  1  0  0  0  0
 51 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC12C(O)C3(C(N(C4=CC=CC=C34)C3=CC=C4OC5=CC(=O)C(N)=C(C(O)=O)C5=NC4=C3C(O)=O)N1C(=O)C(C)(SC)N(C)C2=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C39H32N6O9S2/c1-37(55-3)35(52)45-34-38(19-16-41-20-11-7-5-9-17(19)20,33(51)39(45,56-4)36(53)43(37)2)18-10-6-8-12-21(18)44(34)22-13-14-24-29(26(22)31(47)48)42-30-25(54-24)15-23(46)28(40)27(30)32(49)50/h5-16,33-34,41,51H,40H2,1-4H3,(H,47,48)(H,49,50)

> <INCHI_KEY>
JAFMWNYBHBAYHM-UHFFFAOYSA-N

> <FORMULA>
C39H32N6O9S2

> <MOLECULAR_WEIGHT>
792.84

> <EXACT_MASS>
792.167218982

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
78.37563971189725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-8-[8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
4.340539233333333

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.459253743223751

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.35468067985722

> <JCHEM_PKA_STRONGEST_BASIC>
-3.629076991386931

> <JCHEM_POLAR_SURFACE_AREA>
219.16

> <JCHEM_REFRACTIVITY>
220.82769999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-8-[8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -3.966   5.977   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -2.648   5.038   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      -0.947   5.054   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.718   6.483   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.947   3.514   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.304   2.624   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.387   2.744   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.726   1.560   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.720   3.514   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       1.370   1.746   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       1.612   0.131   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.185   3.038   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.968   1.367   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.090   4.284   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.185   5.530   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.090   6.775   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.614   8.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.108   8.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.632  10.025   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.663  11.169   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.187  12.634   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.217  13.778   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.741  15.243   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.772  16.387   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.296  17.852   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.278  16.067   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.754  14.603   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.260  14.282   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.736  12.818   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.291  15.427   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.724  13.458   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.199  11.994   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.169  10.849   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.645   9.385   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.151   9.064   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.627   7.600   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.182  10.209   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       6.309  17.212   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       5.555   6.300   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.889   7.070   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.222   6.300   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.222   4.760   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.889   3.990   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.555   4.760   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       1.720   5.054   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       0.387   5.824   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.062   7.410   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.566   2.819   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.661   1.573   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       4.566   0.327   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       6.031   0.803   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.364   0.033   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.698   0.803   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.698   2.343   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.364   3.113   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.031   2.343   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   46                                             
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12   45                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   44   48                                             
CONECT   15   14   16   45                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   34                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   38                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   22   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   20   34                                                  
CONECT   34   33   17   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   26                                                            
CONECT   39   16   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   14   39                                                  
CONECT   45   15    9   46                                                  
CONECT   46   45    3   47                                                  
CONECT   47   46                                                            
CONECT   48   14   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   48   51                                                  
MASTER        0    0    0    0    0    0    0    0   56    0  128    0
END

View in JSmol

Synonyms

Value	Source
2-Amino-8-[8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-10,12,14-trien-16-yl]-3-oxo-3H-phenoxazine-1,9-dicarboxylate	Generator
2-Amino-8-[8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulphanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-10,12,14-trien-16-yl]-3-oxo-3H-phenoxazine-1,9-dicarboxylate	Generator
2-Amino-8-[8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulphanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-10,12,14-trien-16-yl]-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid	Generator
2-Amino-8-[8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxo-3H-phenoxazine-1,9-dicarboxylate	Generator
2-Amino-8-[8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulphanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxo-3H-phenoxazine-1,9-dicarboxylate	Generator
2-Amino-8-[8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulphanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid	Generator

Chemical Formula

C₃₉H₃₂N₆O₉S₂

Average Mass

792.8400 Da

Monoisotopic Mass

792.16722 Da

IUPAC Name

2-amino-8-[8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CSC12C(O)C3(C(N(C4=CC=CC=C34)C3=CC=C4OC5=CC(=O)C(N)=C(C(O)=O)C5=NC4=C3C(O)=O)N1C(=O)C(C)(SC)N(C)C2=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C39H32N6O9S2/c1-37(55-3)35(52)45-34-38(19-16-41-20-11-7-5-9-17(19)20,33(51)39(45,56-4)36(53)43(37)2)18-10-6-8-12-21(18)44(34)22-13-14-24-29(26(22)31(47)48)42-30-25(54-24)15-23(46)28(40)27(30)32(49)50/h5-16,33-34,41,51H,40H2,1-4H3,(H,47,48)(H,49,50)

InChI Key

JAFMWNYBHBAYHM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Plectosphaerella cucumerina	LOTUS Database	35616633

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
Pyrroloindole
Alkyldiarylamine
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Substituted pyrrole
Benzenoid
Vinylogous amide
Tertiary carboxylic acid amide
Heteroaromatic compound
Pyrrolidine
Pyrrole
Amino acid or derivatives
Cyclic ketone
Carboxamide group
Amino acid
Lactam
Secondary alcohol
Azacycle
Sulfenyl compound
Dialkylthioether
Hemithioaminal
Thioether
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic nitrogen compound
Primary amine
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	2.67	ALOGPS
logP	4.34	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	219.16 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	220.83 m³·mol⁻¹	ChemAxon
Polarizability	78.38 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-8-[8-hydroxy-9-(1h-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid (NP0213231)

MOL for NP0213231 (2-amino-8-[8-hydroxy-9-(1h-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid)

3D MOL for NP0213231 (2-amino-8-[8-hydroxy-9-(1h-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid)

3D SDF for NP0213231 (2-amino-8-[8-hydroxy-9-(1h-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid)

3D-SDF for NP0213231 (2-amino-8-[8-hydroxy-9-(1h-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid)

PDB for NP0213231 (2-amino-8-[8-hydroxy-9-(1h-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid)

3D PDB for NP0213231 (2-amino-8-[8-hydroxy-9-(1h-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid)

SMILES for NP0213231 (2-amino-8-[8-hydroxy-9-(1h-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid)

INCHI for NP0213231 (2-amino-8-[8-hydroxy-9-(1h-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid)

Structure for NP0213231 (2-amino-8-[8-hydroxy-9-(1h-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid)

3D Structure for NP0213231 (2-amino-8-[8-hydroxy-9-(1h-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid)