NP-MRD: Showing NP-Card for 2-[(1s,2r)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1h,2h-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one (NP0231523)

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Record Information

Version

2.0

Created at

2022-09-06 12:25:33 UTC

Updated at

2022-09-06 12:25:33 UTC

NP-MRD ID

NP0231523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(1s,2r)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1h,2h-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one

Description

Citbismine E 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. 2-[(1s,2r)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1h,2h-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one is found in Citrus paradisi. Based on a literature review very few articles have been published on Citbismine E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062214252D          

 49 55  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309062214252D          

 49 55  0  0  1  0            999 V2000
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   10.5630    2.9115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3167    2.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8687    3.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6757    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9306    2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7886    2.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3786    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6336    0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4592    0.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0815    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3365   -0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7844   -1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9775   -1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7413   -1.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7225   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7412   -0.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0626   -1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2746    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0196    1.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5716    1.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4562    3.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6493    3.7320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2455    4.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6986    5.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6177    3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7394    5.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7051    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690    3.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617    1.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    1.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762    1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138    0.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    1.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7051    1.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932    0.4330    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 11 30  2  0  0  0  0
 16 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  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
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  2  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C([C@H]2[C@@H](OC3=CC(O)=C4C(=O)C5=CC=C(O)C(OC)=C5N(C)C4=C23)C(C)(C)O)C(O)=C2C(=O)C3=CC=C(O)C(OC)=C3N(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H34N2O11/c1-36(2,45)35-26(24-21(49-35)13-19(41)23-29(24)38(4)28-15(31(23)43)9-11-18(40)34(28)48-7)25-20(46-5)12-16-22(32(25)44)30(42)14-8-10-17(39)33(47-6)27(14)37(16)3/h8-13,26,35,39-41,44-45H,1-7H3/t26-,35+/m0/s1

> <INCHI_KEY>
CWDCMHOLSPPPAS-OSPAZUARSA-N

> <FORMULA>
C36H34N2O11

> <MOLECULAR_WEIGHT>
670.671

> <EXACT_MASS>
670.216259923

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
68.19157037541493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methyl-9,10-dihydroacridin-9-one

> <JCHEM_LOGP>
5.333199647666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.224836316379161

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.740952283747451

> <JCHEM_PKA_STRONGEST_BASIC>
-3.115512523128828

> <JCHEM_POLAR_SURFACE_AREA>
178.68999999999997

> <JCHEM_REFRACTIVITY>
178.53089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2R)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      18.791   0.214   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      19.409   1.651   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      18.384   3.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.050   2.355   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.717   3.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.717   4.665   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.050   5.435   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.478   7.272   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.384   4.665   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.718   5.435   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.125   4.808   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.155   5.953   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.661   5.633   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.137   4.168   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.739   4.185   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.107   3.024   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.583   1.559   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.124   1.125   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      22.552   0.415   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.028  -1.050   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.998  -2.195   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.491  -1.874   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.050  -3.445   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.015  -0.410   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.184  -1.049   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.917  -2.183   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.046   0.735   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      20.570   2.199   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      18.723   2.299   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.600   3.344   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      21.385   7.287   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      19.879   6.966   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.125   8.474   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.104   9.786   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.953   7.372   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      20.047   9.787   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.383   5.435   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.756   6.928   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.049   4.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.716   5.435   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.382   4.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.382   3.125   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.844   2.679   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.716   2.355   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.226   0.730   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.076  -0.419   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.049   3.125   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      14.383   2.355   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      13.987   0.808   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   30                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   19   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   11   16                                                  
CONECT   31   12   32                                                       
CONECT   32   31   10   33                                                  
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37    6   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   39   48                                                  
CONECT   48   47    5   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₄N₂O₁₁

Average Mass

670.6710 Da

Monoisotopic Mass

670.21626 Da

IUPAC Name

2-[(1S,2R)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methyl-9,10-dihydroacridin-9-one

Traditional Name

2-[(1S,2R)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one

CAS Registry Number

Not Available

SMILES

COC1=C([C@H]2[C@@H](OC3=CC(O)=C4C(=O)C5=CC=C(O)C(OC)=C5N(C)C4=C23)C(C)(C)O)C(O)=C2C(=O)C3=CC=C(O)C(OC)=C3N(C)C2=C1

InChI Identifier

InChI=1S/C36H34N2O11/c1-36(2,45)35-26(24-21(49-35)13-19(41)23-29(24)38(4)28-15(31(23)43)9-11-18(40)34(28)48-7)25-20(46-5)12-16-22(32(25)44)30(42)14-8-10-17(39)33(47-6)27(14)37(16)3/h8-13,26,35,39-41,44-45H,1-7H3/t26-,35+/m0/s1

InChI Key

CWDCMHOLSPPPAS-OSPAZUARSA-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

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
Dihydroquinolone
Dihydroquinoline
Coumaran
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Tertiary alcohol
Vinylogous acid
Oxacycle
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
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	5.33	ChemAxon
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	178.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	178.53 m³·mol⁻¹	ChemAxon
Polarizability	68.19 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

C00052239

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

101687546

PDB ID

Not Available

ChEBI ID

169610

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(1s,2r)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1h,2h-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one (NP0231523)

MOL for NP0231523 (2-[(1s,2r)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1h,2h-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one)

3D MOL for NP0231523 (2-[(1s,2r)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1h,2h-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one)

3D SDF for NP0231523 (2-[(1s,2r)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1h,2h-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one)

3D-SDF for NP0231523 (2-[(1s,2r)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1h,2h-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one)

PDB for NP0231523 (2-[(1s,2r)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1h,2h-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one)

3D PDB for NP0231523 (2-[(1s,2r)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1h,2h-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one)

SMILES for NP0231523 (2-[(1s,2r)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1h,2h-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one)

INCHI for NP0231523 (2-[(1s,2r)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1h,2h-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one)

Structure for NP0231523 (2-[(1s,2r)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1h,2h-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one)

3D Structure for NP0231523 (2-[(1s,2r)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1h,2h-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methylacridin-9-one)