NP-MRD: Showing NP-Card for 6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one (NP0247676)

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Record Information

Version

2.0

Created at

2022-09-07 09:36:38 UTC

Updated at

2022-09-07 09:36:38 UTC

NP-MRD ID

NP0247676

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

Description

Glycobismine G belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. 6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one is found in Glycosmis parviflora. Glycobismine G is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181501162D          

 49 56  0  0  0  0            999 V2000
    3.4276    3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    4.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9972    4.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004181501162D          

 49 56  0  0  0  0            999 V2000
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    3.9677    6.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    7.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779    6.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    5.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    5.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1281    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    5.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543    3.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8746    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835    3.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3270    0.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -0.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    0.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    1.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    1.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716    1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658    1.9708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    2.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    4.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779    4.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    5.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    5.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  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
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  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
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  2  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 22 45  1  0  0  0  0
 27 45  2  0  0  0  0
 18 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 16 48  1  0  0  0  0
 48 49  2  0  0  0  0
  2 49  1  0  0  0  0
 12 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2=C(O)C=CC=C2C(=O)C2=C(O)C=C3OC(C)(COC4=C(O)C=CC5=C4N(C)C4=C6C=CC(C)(C)OC6=CC(O)=C4C5=O)C=CC3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C38H32N2O9/c1-37(2)13-11-18-26(48-37)15-24(43)29-32(18)40(5)33-21(35(29)46)9-10-23(42)36(33)47-17-38(3)14-12-19-27(49-38)16-25(44)28-31(19)39(4)30-20(34(28)45)7-6-8-22(30)41/h6-16,41-44H,17H2,1-5H3

> <INCHI_KEY>
YSTMDXZQPAOBAY-UHFFFAOYSA-N

> <FORMULA>
C38H32N2O9

> <MOLECULAR_WEIGHT>
660.679

> <EXACT_MASS>
660.210780618

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
70.14991653371789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
7.446891110333333

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.70023457526015

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.183368901225284

> <JCHEM_PKA_STRONGEST_BASIC>
-4.465663340805346

> <JCHEM_POLAR_SURFACE_AREA>
149.23

> <JCHEM_REFRACTIVITY>
184.37279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       6.398   7.444   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.894   8.899   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.382   9.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.374   8.026   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.878   6.571   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.862   8.317   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.357   9.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.366  10.936   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.878  10.645   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.886  11.809   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.382  13.265   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.398  11.518   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.406  12.682   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.902  14.138   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.919  12.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.423  10.936   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.935  10.645   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.439   9.190   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.785   9.939   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.410   7.995   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.861   6.556   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.833   5.361   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.353   5.605   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.902   7.044   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.325   4.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.775   2.971   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.255   2.728   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.706   1.289   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.677   0.094   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.185   1.045   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.636  -0.394   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.607  -1.589   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.115  -0.637   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.144   0.558   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.623   0.314   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.652   1.509   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.644   0.345   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.330   2.300   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.201   2.948   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.722   3.191   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.693   1.996   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.214   2.240   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      10.763   3.679   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       9.791   4.874   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.283   3.923   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.431   8.026   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.919   8.317   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.415   9.772   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.902  10.063   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   49                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   48                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   46                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   45                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   45                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   42                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   34   42                                                  
CONECT   42   41   30   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   22   27                                                  
CONECT   46   18   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   16   49                                                  
CONECT   49   48    2   12                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₃₂N₂O₉

Average Mass

660.6790 Da

Monoisotopic Mass

660.21078 Da

IUPAC Name

6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

Traditional Name

6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

CAS Registry Number

Not Available

SMILES

CN1C2=C(O)C=CC=C2C(=O)C2=C(O)C=C3OC(C)(COC4=C(O)C=CC5=C4N(C)C4=C6C=CC(C)(C)OC6=CC(O)=C4C5=O)C=CC3=C12

InChI Identifier

InChI=1S/C38H32N2O9/c1-37(2)13-11-18-26(48-37)15-24(43)29-32(18)40(5)33-21(35(29)46)9-10-23(42)36(33)47-17-38(3)14-12-19-27(49-38)16-25(44)28-31(19)39(4)30-20(34(28)45)7-6-8-22(30)41/h6-16,41-44H,17H2,1-5H3

InChI Key

YSTMDXZQPAOBAY-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
Glycosmis parviflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Chromenopyridine
2,2-dimethyl-1-benzopyran
Dihydroquinolone
8-hydroxyquinoline
Benzopyran
Dihydroquinoline
1-benzopyran
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Oxacycle
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	5.55	ALOGPS
logP	7.45	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.18	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	184.37 m³·mol⁻¹	ChemAxon
Polarizability	70.15 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	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

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

12111779

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one (NP0247676)

MOL for NP0247676 (6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

3D MOL for NP0247676 (6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

3D SDF for NP0247676 (6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

3D-SDF for NP0247676 (6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

PDB for NP0247676 (6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

3D PDB for NP0247676 (6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

SMILES for NP0247676 (6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

INCHI for NP0247676 (6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

Structure for NP0247676 (6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

3D Structure for NP0247676 (6-[(6,11-dihydroxy-2,5-dimethyl-10-oxo-1-oxa-5-azatetraphen-2-yl)methoxy]-7,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)