NP-MRD: Showing NP-Card for 12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one (NP0312003)

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Record Information

Version

2.0

Created at

2022-09-11 08:24:37 UTC

Updated at

2022-09-11 08:24:37 UTC

NP-MRD ID

NP0312003

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

Description

Bis(5-hydroxynoracronycine) belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone. Bis(5-hydroxynoracronycine) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Bis(5-hydroxynoracronycine) has been detected, but not quantified in, citrus. 12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one is found in Citrus paradisi and Swinglea glutinosa. This could make bis(5-hydroxynoracronycine) a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241220352D          

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M  END

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M  END


  Mrv0541 02241220352D          

 48 55  0  0  0  0            999 V2000
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   -3.3079   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -2.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -2.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    3.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    3.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 21  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
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  2  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 29 38  1  0  0  0  0
 30 46  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 44  1  0  0  0  0
 35 36  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  2  0  0  0  0
 38 45  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
 41 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2=C(C=CC=C2O)C(=O)C2=C1C1=C(OC(C)(C)C=C1)C(C1CC(C)(C)OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(O)=CC=C3)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C38H34N2O8/c1-37(2)14-13-19-31-28(34(45)18-10-8-11-21(41)29(18)39(31)5)35(46)26(36(19)48-37)20-16-38(3,4)47-24-15-23(43)27-32(25(20)24)40(6)30-17(33(27)44)9-7-12-22(30)42/h7-15,20,41-43,46H,16H2,1-6H3

> <INCHI_KEY>
PIZIMOGOEZLCMG-UHFFFAOYSA-N

> <FORMULA>
C38H34N2O8

> <MOLECULAR_WEIGHT>
646.6852

> <EXACT_MASS>
646.231516074

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
67.4388223175404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
7.703786723666666

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.284903248840935

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.789507675429325

> <JCHEM_PKA_STRONGEST_BASIC>
-4.345446581627736

> <JCHEM_POLAR_SURFACE_AREA>
140

> <JCHEM_REFRACTIVITY>
182.2502

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.505  -1.643   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.505  -3.183   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.173  -3.953   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.843  -3.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.843  -1.643   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.173  -0.875   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.840  -0.873   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.175  -1.643   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.175  -3.183   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.840  -3.953   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.489  -3.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.819  -3.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.819  -1.643   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.489  -0.875   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.489  -5.491   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.819  -6.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.146  -5.491   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.146  -3.953   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.173  -5.493   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.840  -5.493   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.489   0.665   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.173   0.665   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.635  -5.093   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.481  -6.261   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.965   3.953   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.965   2.413   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -0.633   1.643   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.697   2.413   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.697   3.953   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.633   4.721   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.300   4.723   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.635   3.953   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.635   2.413   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.300   1.643   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.029   1.643   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.359   2.413   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.359   3.953   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.029   4.721   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.029   0.105   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.359  -0.662   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.686   0.105   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.686   1.643   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.633   0.103   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.300   0.103   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.029   6.261   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.633   6.261   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.175   0.503   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.021  -0.665   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   14                                                  
CONECT    6    1    5   22                                                  
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   20                                                  
CONECT   11    4   12   15                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   39                                                  
CONECT   14    5   13   21                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23   24                                             
CONECT   18   12   17                                                       
CONECT   19    3                                                            
CONECT   20   10                                                            
CONECT   21   14                                                            
CONECT   22    6                                                            
CONECT   23   17                                                            
CONECT   24   17                                                            
CONECT   25   26   30   31                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26   28   43                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   38                                                  
CONECT   30   25   29   46                                                  
CONECT   31   25   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   26   33   44                                                  
CONECT   35   28   36   39                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   29   37   45                                                  
CONECT   39   13   35   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   47   48                                             
CONECT   42   36   41                                                       
CONECT   43   27                                                            
CONECT   44   34                                                            
CONECT   45   38                                                            
CONECT   46   30                                                            
CONECT   47   41                                                            
CONECT   48   41                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₃₄N₂O₈

Average Mass

646.6852 Da

Monoisotopic Mass

646.23152 Da

IUPAC Name

12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

Traditional Name

12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

CAS Registry Number

Not Available

SMILES

CN1C2=C(C=CC=C2O)C(=O)C2=C1C1=C(OC(C)(C)C=C1)C(C1CC(C)(C)OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(O)=CC=C3)=C2O

InChI Identifier

InChI=1S/C38H34N2O8/c1-37(2)14-13-19-31-28(34(45)18-10-8-11-21(41)29(18)39(31)5)35(46)26(36(19)48-37)20-16-38(3,4)47-24-15-23(43)27-32(25(20)24)40(6)30-17(33(27)44)9-7-12-22(30)42/h7-15,20,41-43,46H,16H2,1-6H3

InChI Key

PIZIMOGOEZLCMG-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
Citrus paradisi	LOTUS Database	35616633
Swinglea glutinosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Prenylated neoflavonoids

Direct Parent

Prenylated neoflavonoids

Alternative Parents

Substituents

Prenylated neoflavonoid
Acridone
Acridine
Chromenopyridine
Benzoquinoline
2,2-dimethyl-1-benzopyran
Dihydroquinolone
8-hydroxyquinoline
Chromane
Dihydroquinoline
1-benzopyran
Quinoline
Benzopyran
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyridine
Benzenoid
Vinylogous amide
Vinylogous acid
Heteroaromatic compound
Oxacycle
Azacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
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	5.58	ALOGPS
logP	7.7	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	182.25 m³·mol⁻¹	ChemAxon
Polarizability	67.44 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

HMDB0032114

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008836

KNApSAcK ID

Not Available

Chemspider ID

8707629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10532237

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one (NP0312003)

MOL for NP0312003 (12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

3D MOL for NP0312003 (12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

3D SDF for NP0312003 (12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

3D-SDF for NP0312003 (12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

PDB for NP0312003 (12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

3D PDB for NP0312003 (12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

SMILES for NP0312003 (12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

INCHI for NP0312003 (12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

Structure for NP0312003 (12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)

3D Structure for NP0312003 (12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one)