NP-MRD: Showing NP-Card for (4s)-1,4-dihydroxy-2-[(4s)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3h-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione (NP0163496)

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Record Information

Version

2.0

Created at

2022-09-02 22:09:15 UTC

Updated at

2022-09-02 22:09:15 UTC

NP-MRD ID

NP0163496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s)-1,4-dihydroxy-2-[(4s)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3h-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione

Description

(4S)-1,4-dihydroxy-2-[(4S)-11-hydroxy-2,2-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)-3,4,9,10-tetrahydroacridine-3,9-dione 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. (4s)-1,4-dihydroxy-2-[(4s)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3h-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione is found in Glycosmis parviflora. Based on a literature review very few articles have been published on (4S)-1,4-dihydroxy-2-[(4S)-11-hydroxy-2,2-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)-3,4,9,10-tetrahydroacridine-3,9-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200092D          

 46 52  0  0  1  0            999 V2000
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M  END

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M  END


  Mrv1652309032200092D          

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   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5329    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 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  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 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
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  2  0  0  0  0
 17 32  1  0  0  0  0
 11 32  1  0  0  0  0
 10 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 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
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0163496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2=CC=CC=C2C(=O)C2=C1[C@@](O)(CC=C(C)C)C(=O)C([C@H]1CC(C)(C)OC3=CC(O)=C4C(=O)C5=CC=CC=C5NC4=C13)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C37H34N2O7/c1-18(2)14-15-37(45)34-29(32(42)20-11-7-9-13-23(20)39(34)5)33(43)27(35(37)44)21-17-36(3,4)46-25-16-24(40)28-30(26(21)25)38-22-12-8-6-10-19(22)31(28)41/h6-14,16,21,40,43,45H,15,17H2,1-5H3,(H,38,41)/t21-,37-/m0/s1

> <INCHI_KEY>
VORJSZDMACDOQD-LDISQADQSA-N

> <FORMULA>
C37H34N2O7

> <MOLECULAR_WEIGHT>
618.686

> <EXACT_MASS>
618.236601443

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
65.5949238180536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-1,4-dihydroxy-2-[(4S)-11-hydroxy-2,2-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)-3,4,9,10-tetrahydroacridine-3,9-dione

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
7.100581240333334

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.815945653244766

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.773418968054967

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0267823247259793

> <JCHEM_POLAR_SURFACE_AREA>
136.4

> <JCHEM_REFRACTIVITY>
177.77649999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-1,4-dihydroxy-2-[(4S)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3H-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      11.701   0.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.217   0.043   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.744  -1.404   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.207   1.223   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.681   2.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.660   2.670   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.631   3.213   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.682  10.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.661  10.420   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      20.005   8.470   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.673   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.339   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      17.338   3.850   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      12.003   3.850   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   36                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   33                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   31                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   21   32                                                  
CONECT   32   31   17   11                                                  
CONECT   33   10   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   45                                                  
CONECT   36   35    6   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39   45                                                  
CONECT   45   44   35   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₄N₂O₇

Average Mass

618.6860 Da

Monoisotopic Mass

618.23660 Da

IUPAC Name

(4S)-1,4-dihydroxy-2-[(4S)-11-hydroxy-2,2-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)-3,4,9,10-tetrahydroacridine-3,9-dione

Traditional Name

(4S)-1,4-dihydroxy-2-[(4S)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3H-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione

CAS Registry Number

Not Available

SMILES

CN1C2=CC=CC=C2C(=O)C2=C1[C@@](O)(CC=C(C)C)C(=O)C([C@H]1CC(C)(C)OC3=CC(O)=C4C(=O)C5=CC=CC=C5NC4=C13)=C2O

InChI Identifier

InChI=1S/C37H34N2O7/c1-18(2)14-15-37(45)34-29(32(42)20-11-7-9-13-23(20)39(34)5)33(43)27(35(37)44)21-17-36(3,4)46-25-16-24(40)28-30(26(21)25)38-22-12-8-6-10-19(22)31(28)41/h6-14,16,21,40,43,45H,15,17H2,1-5H3,(H,38,41)/t21-,37-/m0/s1

InChI Key

VORJSZDMACDOQD-LDISQADQSA-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
Chromane
Benzopyran
Dihydroquinoline
1-benzopyran
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyridine
Benzenoid
Acyloin
Tertiary alcohol
Vinylogous amide
Vinylogous acid
Heteroaromatic compound
Cyclic ketone
Ketone
Azacycle
Oxacycle
Ether
Enol
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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	4.07	ALOGPS
logP	7.1	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	177.78 m³·mol⁻¹	ChemAxon
Polarizability	65.59 Å³	ChemAxon
Number of Rings	7	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

8161919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9986332

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4s)-1,4-dihydroxy-2-[(4s)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3h-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione (NP0163496)

MOL for NP0163496 ((4s)-1,4-dihydroxy-2-[(4s)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3h-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione)

3D MOL for NP0163496 ((4s)-1,4-dihydroxy-2-[(4s)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3h-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione)

3D SDF for NP0163496 ((4s)-1,4-dihydroxy-2-[(4s)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3h-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione)

3D-SDF for NP0163496 ((4s)-1,4-dihydroxy-2-[(4s)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3h-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione)

PDB for NP0163496 ((4s)-1,4-dihydroxy-2-[(4s)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3h-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione)

3D PDB for NP0163496 ((4s)-1,4-dihydroxy-2-[(4s)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3h-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione)

SMILES for NP0163496 ((4s)-1,4-dihydroxy-2-[(4s)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3h-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione)

INCHI for NP0163496 ((4s)-1,4-dihydroxy-2-[(4s)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3h-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione)

Structure for NP0163496 ((4s)-1,4-dihydroxy-2-[(4s)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3h-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione)

3D Structure for NP0163496 ((4s)-1,4-dihydroxy-2-[(4s)-11-hydroxy-2,2-dimethyl-10-oxo-4,5-dihydro-3h-1-oxa-5-azatetraphen-4-yl]-10-methyl-4-(3-methylbut-2-en-1-yl)acridine-3,9-dione)