NP-MRD: Showing NP-Card for (+)-Neoacutifolin (NP0083403)

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Record Information

Version

2.0

Created at

2022-04-29 04:27:50 UTC

Updated at

2022-04-29 04:27:50 UTC

NP-MRD ID

NP0083403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Neoacutifolin

Description

Neoacrimarine A 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. Neoacrimarine A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Neoacrimarine A has been detected, but not quantified in, citrus. (+)-Neoacutifolin is found in Citrus aurantium, Citrus paradisi and Zanthoxylum acutifolium. This could make neoacrimarine a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061311482D          

 50 55  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv0541 05061311482D          

 50 55  0  0  0  0            999 V2000
    6.4302    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  2  0  0  0  0
 13  2  2  0  0  0  0
 15 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24 15  1  0  0  0  0
 25 17  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  2  0  0  0  0
 27 21  1  0  0  0  0
 28 23  1  0  0  0  0
 30 19  2  0  0  0  0
 31 26  1  0  0  0  0
 31 28  2  0  0  0  0
 32 19  1  0  0  0  0
 32 28  1  0  0  0  0
 33 20  2  0  0  0  0
 33 27  1  0  0  0  0
 34 20  1  0  0  0  0
 34 29  2  0  0  0  0
 35 24  2  0  0  0  0
 35 30  1  0  0  0  0
 36 27  2  0  0  0  0
 36 29  1  0  0  0  0
 37 22  1  0  0  0  0
 38  3  1  0  0  0  0
 38  4  1  0  0  0  0
 38 12  1  0  0  0  0
 38 22  1  0  0  0  0
 39  5  1  0  0  0  0
 39  6  1  0  0  0  0
 39 13  1  0  0  0  0
 39 29  1  0  0  0  0
 40  7  1  0  0  0  0
 40  8  1  0  0  0  0
 40 18  1  0  0  0  0
 41 30  1  0  0  0  0
 41 31  1  0  0  0  0
 42 23  1  0  0  0  0
 43 32  2  0  0  0  0
 44 33  1  0  0  0  0
 45 37  2  0  0  0  0
 46  9  1  0  0  0  0
 46 24  1  0  0  0  0
 47 10  1  0  0  0  0
 47 25  1  0  0  0  0
 48 11  1  0  0  0  0
 48 35  1  0  0  0  0
 49 34  1  0  0  0  0
 49 37  1  0  0  0  0
 50 36  1  0  0  0  0
 50 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2)C(C2CC(C)(C)OC3=C2C(O)=C2C=C(C(=O)OC2=C3C(C)(C)C=C)C(C)(C)C=C)=C(OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H43NO9/c1-12-38(3,4)22-16-20-33(44)27-21(18-40(7,8)50-36(27)29(39(5,6)13-2)34(20)49-37(22)45)26-25(47-10)17-23(42)28-31(26)41-30-19(32(28)43)14-15-24(46-9)35(30)48-11/h12-17,21,42,44H,1-2,18H2,3-11H3,(H,41,43)

> <INCHI_KEY>
MHPPNTXKFWUDIA-UHFFFAOYSA-N

> <FORMULA>
C40H43NO9

> <MOLECULAR_WEIGHT>
681.7707

> <EXACT_MASS>
681.293781979

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
74.18880573377518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-4-[9-hydroxy-5,5-dimethyl-2,12-bis(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5,6-trimethoxy-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
9.277411838000003

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.165255472654476

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.359869613886205

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1679945531189775

> <JCHEM_POLAR_SURFACE_AREA>
132.78

> <JCHEM_REFRACTIVITY>
191.916

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-4-[9-hydroxy-5,5-dimethyl-2,12-bis(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5,6-trimethoxy-10H-acridin-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978  -3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.773   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.128  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.151   0.267   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.141  -1.447   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.233   3.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.208  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.574   3.556   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   38                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   40                                                            
CONECT    9   46                                                            
CONECT   10   47                                                            
CONECT   11   48                                                            
CONECT   12    1   38                                                       
CONECT   13    2   39                                                       
CONECT   14   15   19                                                       
CONECT   15   14   24                                                       
CONECT   16   20   22                                                       
CONECT   17   23   25                                                       
CONECT   18   21   40                                                       
CONECT   19   14   30   32                                                  
CONECT   20   16   33   34                                                  
CONECT   21   18   26   27                                                  
CONECT   22   16   37   38                                                  
CONECT   23   17   28   42                                                  
CONECT   24   15   35   46                                                  
CONECT   25   17   26   47                                                  
CONECT   26   21   25   31                                                  
CONECT   27   21   33   36                                                  
CONECT   28   23   31   32                                                  
CONECT   29   34   36   39                                                  
CONECT   30   19   35   41                                                  
CONECT   31   26   28   41                                                  
CONECT   32   19   28   43                                                  
CONECT   33   20   27   44                                                  
CONECT   34   20   29   49                                                  
CONECT   35   24   30   48                                                  
CONECT   36   27   29   50                                                  
CONECT   37   22   45   49                                                  
CONECT   38    3    4   12   22                                             
CONECT   39    5    6   13   29                                             
CONECT   40    7    8   18   50                                             
CONECT   41   30   31                                                       
CONECT   42   23                                                            
CONECT   43   32                                                            
CONECT   44   33                                                            
CONECT   45   37                                                            
CONECT   46    9   24                                                       
CONECT   47   10   25                                                       
CONECT   48   11   35                                                       
CONECT   49   34   37                                                       
CONECT   50   36   40                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₃NO₉

Average Mass

681.7707 Da

Monoisotopic Mass

681.29378 Da

IUPAC Name

1-hydroxy-4-[9-hydroxy-5,5-dimethyl-2,12-bis(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5,6-trimethoxy-9,10-dihydroacridin-9-one

Traditional Name

1-hydroxy-4-[9-hydroxy-5,5-dimethyl-2,12-bis(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5,6-trimethoxy-10H-acridin-9-one

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2)C(C2CC(C)(C)OC3=C2C(O)=C2C=C(C(=O)OC2=C3C(C)(C)C=C)C(C)(C)C=C)=C(OC)C=C1O

InChI Identifier

InChI=1S/C40H43NO9/c1-12-38(3,4)22-16-20-33(44)27-21(18-40(7,8)50-36(27)29(39(5,6)13-2)34(20)49-37(22)45)26-25(47-10)17-23(42)28-31(26)41-30-19(32(28)43)14-15-24(46-9)35(30)48-11/h12-17,21,42,44H,1-2,18H2,3-11H3,(H,41,43)

InChI Key

MHPPNTXKFWUDIA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 aurantium	LOTUS Database	35616633
Citrus paradisi	LOTUS Database	35616633
Zanthoxylum acutifolium	Plant	KNApSAcK

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
Pyranocoumarin
Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Coumarin
Dihydroquinolone
Chromane
Benzopyran
Dihydroquinoline
1-benzopyran
Anisole
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyridine
Pyran
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Lactone
Oxacycle
Azacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen 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	6.9	ALOGPS
logP	9.28	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	132.78 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	191.92 m³·mol⁻¹	ChemAxon
Polarizability	74.19 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0040384

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020116

KNApSAcK ID

C00019980

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

131752804

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Neoacutifolin (NP0083403)

MOL for NP0083403 ((+)-Neoacutifolin)

3D MOL for NP0083403 ((+)-Neoacutifolin)

3D SDF for NP0083403 ((+)-Neoacutifolin)

3D-SDF for NP0083403 ((+)-Neoacutifolin)

PDB for NP0083403 ((+)-Neoacutifolin)

3D PDB for NP0083403 ((+)-Neoacutifolin)

SMILES for NP0083403 ((+)-Neoacutifolin)

INCHI for NP0083403 ((+)-Neoacutifolin)

Structure for NP0083403 ((+)-Neoacutifolin)

3D Structure for NP0083403 ((+)-Neoacutifolin)