NP-MRD: Showing NP-Card for 8′-O-demethylnigerone (NP0332558)

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Record Information

Version

1.0

Created at

2024-02-22 12:37:08 UTC

Updated at

2024-04-19 10:11:12 UTC

NP-MRD ID

NP0332558

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8′-O-demethylnigerone

Description

5,8-Dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}-6-methoxy-2-methyl-4H-benzo[g]chromen-4-one belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. 5,8-Dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}-6-methoxy-2-methyl-4H-benzo[g]chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310081700332D          

 41 46  0  0  0  0            999 V2000
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
    0.7145    2.0625    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   -1.2375    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.1434   -0.4125    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   -1.6500    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
    1.4289   -1.6500    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
    2.1434   -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
    2.8579    0.0000    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
    3.5724   -1.2375    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   -1.6500    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
    3.5724   -0.4125    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
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  6  2  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  9  2  0  0  0  0
 21 11  2  0  0  0  0
 22 16  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  2  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 22  1  0  0  0  0
 28 26  2  0  0  0  0
 29 23  1  0  0  0  0
 29 27  2  0  0  0  0
 30 24  2  0  0  0  0
 30 26  1  0  0  0  0
 31 25  2  0  0  0  0
 31 27  1  0  0  0  0
 32 14  1  0  0  0  0
 33 18  2  0  0  0  0
 34 19  2  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37  3  1  0  0  0  0
 37 15  1  0  0  0  0
 38  4  1  0  0  0  0
 38 20  1  0  0  0  0
 39  5  1  0  0  0  0
 39 21  1  0  0  0  0
 40 12  1  0  0  0  0
 40 30  1  0  0  0  0
 41 13  1  0  0  0  0
 41 31  1  0  0  0  0
M  END


  Mrv1652310081700332D          

 41 46  0  0  0  0            999 V2000
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
    0.7145    2.0625    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   -1.2375    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.1434   -0.4125    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   -1.6500    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
    1.4289   -1.6500    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
    2.1434   -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
    2.8579    0.0000    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
    3.5724   -1.2375    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   -1.6500    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
    3.5724   -0.4125    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
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  6  2  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  9  2  0  0  0  0
 21 11  2  0  0  0  0
 22 16  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  2  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 22  1  0  0  0  0
 28 26  2  0  0  0  0
 29 23  1  0  0  0  0
 29 27  2  0  0  0  0
 30 24  2  0  0  0  0
 30 26  1  0  0  0  0
 31 25  2  0  0  0  0
 31 27  1  0  0  0  0
 32 14  1  0  0  0  0
 33 18  2  0  0  0  0
 34 19  2  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37  3  1  0  0  0  0
 37 15  1  0  0  0  0
 38  4  1  0  0  0  0
 38 20  1  0  0  0  0
 39  5  1  0  0  0  0
 39 21  1  0  0  0  0
 40 12  1  0  0  0  0
 40 30  1  0  0  0  0
 41 13  1  0  0  0  0
 41 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332558

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C3OC(C)=CC(=O)C3=C(O)C3=C2C=C(O)C=C3OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O10/c1-12-6-18(33)26-28(35)22-16(8-14(32)9-20(22)38-4)24(30(26)40-12)25-17-10-15(37-3)11-21(39-5)23(17)29(36)27-19(34)7-13(2)41-31(25)27/h6-11,32,35-36H,1-5H3

> <INCHI_KEY>
HSDNSZPETUJPJT-UHFFFAOYSA-N

> <FORMULA>
C31H24O10

> <MOLECULAR_WEIGHT>
556.523

> <EXACT_MASS>
556.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
56.608396679587926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,8-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}-6-methoxy-2-methyl-4H-benzo[g]chromen-4-one

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
5.312329836

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.131340846485549

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.454787266788711

> <JCHEM_PKA_STRONGEST_BASIC>
-4.384019042459368

> <JCHEM_POLAR_SURFACE_AREA>
140.98

> <JCHEM_REFRACTIVITY>
151.5253

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,8-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl}-6-methoxy-2-methylbenzo[g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-17         0                                  
HETATM    1  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   12   18                                                       
CONECT    7   13   19                                                       
CONECT    8   14   16                                                       
CONECT    9   14   20                                                       
CONECT   10   15   17                                                       
CONECT   11   15   21                                                       
CONECT   12    1    6   40                                                  
CONECT   13    2    7   41                                                  
CONECT   14    8    9   32                                                  
CONECT   15   10   11   37                                                  
CONECT   16    8   22   24                                                  
CONECT   17   10   23   25                                                  
CONECT   18    6   26   33                                                  
CONECT   19    7   27   34                                                  
CONECT   20    9   22   38                                                  
CONECT   21   11   23   39                                                  
CONECT   22   16   20   28                                                  
CONECT   23   17   21   29                                                  
CONECT   24   16   25   30                                                  
CONECT   25   17   24   31                                                  
CONECT   26   18   28   30                                                  
CONECT   27   19   29   31                                                  
CONECT   28   22   26   35                                                  
CONECT   29   23   27   36                                                  
CONECT   30   24   26   40                                                  
CONECT   31   25   27   41                                                  
CONECT   32   14                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37    3   15                                                       
CONECT   38    4   20                                                       
CONECT   39    5   21                                                       
CONECT   40   12   30                                                       
CONECT   41   13   31                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₄O₁₀

Average Mass

556.5230 Da

Monoisotopic Mass

556.13695 Da

IUPAC Name

5,8-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}-6-methoxy-2-methyl-4H-benzo[g]chromen-4-one

Traditional Name

5,8-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl}-6-methoxy-2-methylbenzo[g]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C3OC(C)=CC(=O)C3=C(O)C3=C2C=C(O)C=C3OC)C(OC)=C1

InChI Identifier

InChI=1S/C31H24O10/c1-12-6-18(33)26-28(35)22-16(8-14(32)9-20(22)38-4)24(30(26)40-12)25-17-10-15(37-3)11-21(39-5)23(17)29(36)27-19(34)7-13(2)41-31(25)27/h6-11,32,35-36H,1-5H3

InChI Key

HSDNSZPETUJPJT-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, C2D6OS, experimental)	yijing0212@163.com	南方医科大学	Jing Yi	2024-02-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	yijing0212@163.com	南方医科大学	Jing Yi	2024-02-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.133705802 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.918653341 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
Biphenol
Chromone
2-naphthol
1-naphthol
Benzopyran
Naphthalene
1-benzopyran
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	4.26	ALOGPS
logP	5.31	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	6.45	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	151.53 m³·mol⁻¹	ChemAxon
Polarizability	56.61 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	No	ChemAxon

External Links

HMDB ID

HMDB0162264

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

24829394

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 8′-O-demethylnigerone (NP0332558)

MOL for NP0332558 (8′-O-demethylnigerone)

3D MOL for NP0332558 (8′-O-demethylnigerone)

3D SDF for NP0332558 (8′-O-demethylnigerone)

3D-SDF for NP0332558 (8′-O-demethylnigerone)

PDB for NP0332558 (8′-O-demethylnigerone)

3D PDB for NP0332558 (8′-O-demethylnigerone)

SMILES for NP0332558 (8′-O-demethylnigerone)

INCHI for NP0332558 (8′-O-demethylnigerone)

Structure for NP0332558 (8′-O-demethylnigerone)

3D Structure for NP0332558 (8′-O-demethylnigerone)