NP-MRD: Showing NP-Card for 1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one (NP0255085)

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Record Information

Version

2.0

Created at

2022-09-07 19:27:00 UTC

Updated at

2022-09-07 19:27:00 UTC

NP-MRD ID

NP0255085

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one

Description

CHEMBL491791 belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one is found in Myristica fragrans. Based on a literature review very few articles have been published on CHEMBL491791.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221272D          

 27 28  0  0  0  0            999 V2000
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
    9.3984   -0.5111   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804   -0.0386    0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3002    0.0938    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839   -0.2328   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -0.1016   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140    0.3632    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    0.4849    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.7785    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311   -0.6337    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    0.4741    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    0.4866    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945    1.5669    1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    1.7015    1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469    2.1822    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367    1.4883   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162    1.9766   -1.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    0.3128   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -0.2441   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297    0.1983   -3.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6759   -1.3606   -2.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188   -1.8817   -2.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -1.3164   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832   -0.2158   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789    0.3176    0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8614   -0.2471    1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068    0.6901    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.5541    1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9532   -1.4088   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    0.2644   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4463   -0.7906   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502   -0.5974   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -0.3726   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    1.3625    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    0.6756   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -1.6166   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.0952    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -1.5650    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -0.4191   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    1.4832    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    0.2765    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -0.5016    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    0.5548   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    1.3673    2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980    2.5608    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    2.3405    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    0.6667    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573    2.3755    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393    3.2613    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    0.8927   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -1.8048   -3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2597   -2.7506   -2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848   -1.7291   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6211   -1.3340    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0578    0.2857    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7853   -0.2235    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    1.0523    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    0.8158    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
M  END


  Mrv1652309072221272D          

 27 28  0  0  0  0            999 V2000
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255085

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CCCCCCCCC(=O)C2=C(O)C=CC=C2OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O4/c1-26-19-16-14-18(15-17-19)10-7-5-3-4-6-8-11-20(24)23-21(25)12-9-13-22(23)27-2/h9,12-17,25H,3-8,10-11H2,1-2H3

> <INCHI_KEY>
FTCDLTSVWNEFFF-UHFFFAOYSA-N

> <FORMULA>
C23H30O4

> <MOLECULAR_WEIGHT>
370.489

> <EXACT_MASS>
370.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.789097711872415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one

> <JCHEM_LOGP>
6.508305956333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.058631295785307

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.20057743444131

> <JCHEM_PKA_STRONGEST_BASIC>
-4.547223296325357

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
108.297

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    6   27                                                       
CONECT   27   26    3                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₄

Average Mass

370.4890 Da

Monoisotopic Mass

370.21441 Da

IUPAC Name

1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one

Traditional Name

1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CCCCCCCCC(=O)C2=C(O)C=CC=C2OC)C=C1

InChI Identifier

InChI=1S/C23H30O4/c1-26-19-16-14-18(15-17-19)10-7-5-3-4-6-8-11-20(24)23-21(25)12-9-13-22(23)27-2/h9,12-17,25H,3-8,10-11H2,1-2H3

InChI Key

FTCDLTSVWNEFFF-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
Myristica fragrans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Methoxyphenol
Anisole
Benzoyl
Phenol ether
Aryl alkyl ketone
Methoxybenzene
Phenoxy compound
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ether
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.51	ChemAxon
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	108.3 m³·mol⁻¹	ChemAxon
Polarizability	43.79 Å³	ChemAxon
Number of Rings	2	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

24704890

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13965862

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one (NP0255085)

MOL for NP0255085 (1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one)

3D MOL for NP0255085 (1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one)

3D SDF for NP0255085 (1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one)

3D-SDF for NP0255085 (1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one)

PDB for NP0255085 (1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one)

3D PDB for NP0255085 (1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one)

SMILES for NP0255085 (1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one)

INCHI for NP0255085 (1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one)

Structure for NP0255085 (1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one)

3D Structure for NP0255085 (1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)nonan-1-one)