NP-MRD: Showing NP-Card for 6-methoxycomaparvin 5-methyl ether (NP0033481)

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Record Information

Version

2.0

Created at

2021-06-20 00:00:46 UTC

Updated at

2021-06-30 00:03:17 UTC

NP-MRD ID

NP0033481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-methoxycomaparvin 5-methyl ether

Provided By

JEOL Database JEOL Logo

Description

8-Hydroxy-5,6,10-trimethoxy-2-propyl-4H-benzo[h]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. 6-methoxycomaparvin 5-methyl ether is found in Comanthus parvicirrus. 6-methoxycomaparvin 5-methyl ether was first documented in 2008 (Folmer, F., et al.). Based on a literature review very few articles have been published on 8-hydroxy-5,6,10-trimethoxy-2-propyl-4H-benzo[h]chromen-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202102003D          

 45 47  0  0  0  0            999 V2000
    4.3595   -3.0489    2.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -2.0607    1.9862 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8969   -1.0122    2.9547 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9970   -0.0257    2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    1.2653    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    2.1720    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    3.3645    1.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    1.5653    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    2.3154    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    3.6493   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8960   -3.9909    1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8030   -4.1747    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
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    3.4488   -2.0607    1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3726    2.1720    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202102003D          

 45 47  0  0  0  0            999 V2000
    4.3595   -3.0489    2.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -2.0607    1.9862 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3132    1.2653    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    2.1720    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0033481

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(OC([H])([H])[H])=C1[H])C1=C(C(=O)C([H])=C(O1)C([H])([H])C([H])([H])C([H])([H])[H])C(OC([H])([H])[H])=C2OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/c1-5-6-11-9-13(21)16-18(25-11)15-12(17(23-3)19(16)24-4)7-10(20)8-14(15)22-2/h7-9,20H,5-6H2,1-4H3

> <INCHI_KEY>
JUNIOWHVNDZWCB-UHFFFAOYSA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.363

> <EXACT_MASS>
344.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.53881393339855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-5,6,10-trimethoxy-2-propyl-4H-benzo[h]chromen-4-one

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.051541967333333

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.675210734038334

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.683788262451786

> <JCHEM_PKA_STRONGEST_BASIC>
-4.387820906094099

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
94.05290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-5,6,10-trimethoxy-2-propylbenzo[h]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.3595   -3.0489    2.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -2.0607    1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -1.0122    2.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -0.0257    2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    1.2653    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    2.1720    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    3.3645    1.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    1.5653    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    2.3154    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    3.6493   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    4.4437    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    1.6845   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    2.4049   -1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    2.8316   -2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    0.3172   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -0.2791   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -1.6211   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -2.2061   -0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -2.4115    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -1.8561    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -2.5982    1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -3.9909    1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -0.4663    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    0.1972    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -0.5736    1.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -3.7895    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -3.5817    3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -2.5380    3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104   -1.5698    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -2.6122    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -1.5051    3.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -0.4919    3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    1.6972    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532    4.3827    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    5.4848    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    4.1545    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    3.8282   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    2.9006   -3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    2.1249   -2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    0.3228   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3062   -1.5320   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -3.4547    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -4.4076    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -4.4994    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -4.1747    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  8  2  0
  9  8  1  0
 24 23  1  0
 15 23  2  0
 15 16  1  0
 23 20  1  0
 20 19  2  0
 24 25  1  0
  8  6  1  0
  6  5  1  0
  5  4  2  0
  4 25  1  0
 19 17  1  0
 12 13  1  0
 17 16  2  0
 13 14  1  0
 15 12  1  0
  9 10  1  0
 17 18  1  0
  6  7  2  0
  4  3  1  0
 20 21  1  0
  3  2  1  0
 12  9  2  0
  2  1  1  0
 21 22  1  0
 10 11  1  0
 19 42  1  0
 16 40  1  0
 18 41  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
  5 33  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.359  -3.049   2.698  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.449  -2.061   1.986  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.897  -1.012   2.955  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.997  -0.026   2.259  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.313   1.265   2.125  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.373   2.172   1.452  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.643   3.365   1.397  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.141   1.565   0.895  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.793   2.315   0.179  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.594   3.649  -0.069  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.268   4.444   0.910  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.923   1.685  -0.360  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.845   2.405  -1.094  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.299   2.832  -2.345  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.192   0.317  -0.122  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.368  -0.279  -0.623  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.636  -1.621  -0.407  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.772  -2.206  -0.883  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.752  -2.412   0.303  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.574  -1.856   0.816  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.663  -2.598   1.532  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.896  -3.991   1.690  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.264  -0.466   0.619  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.090   0.197   1.107  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.815  -0.574   1.810  0.00  0.00           O+0
HETATM   26  H   UNK     0       4.743  -3.789   1.989  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.819  -3.582   3.487  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.215  -2.538   3.151  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.010  -1.570   1.182  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.627  -2.612   1.514  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.330  -1.505   3.754  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.731  -0.492   3.442  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.234   1.697   2.495  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.353   4.383   0.781  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.967   5.485   0.759  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.992   4.154   1.930  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.859   3.828  -2.249  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.125   2.901  -3.060  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.565   2.125  -2.749  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.079   0.323  -1.184  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.306  -1.532  -1.336  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.011  -3.455   0.444  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.052  -4.408   2.249  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.936  -4.499   0.722  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.803  -4.175   2.276  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1   29   30                                             
CONECT    3    4    2   31   32                                             
CONECT    4    5   25    3                                                  
CONECT    5    6    4   33                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8   24    9    6                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   34   35   36                                             
CONECT   12   13   15    9                                                  
CONECT   13   12   14                                                       
CONECT   14   13   37   38   39                                             
CONECT   15   23   16   12                                                  
CONECT   16   15   17   40                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17   41                                                       
CONECT   19   20   17   42                                                  
CONECT   20   23   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   43   44   45                                             
CONECT   23   24   15   20                                                  
CONECT   24    8   23   25                                                  
CONECT   25   24    4                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    5                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   16                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
    4.3595   -3.0489    2.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -2.0607    1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -1.0122    2.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -0.0257    2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    1.2653    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    2.1720    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    3.3645    1.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    1.5653    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    2.3154    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    3.6493   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    4.4437    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    1.6845   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    2.4049   -1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    2.8316   -2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    0.3172   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -0.2791   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -1.6211   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -2.2061   -0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -2.4115    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -1.8561    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -2.5982    1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -3.9909    1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -0.4663    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    0.1972    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -0.5736    1.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -3.7895    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -3.5817    3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -2.5380    3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104   -1.5698    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -2.6122    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -1.5051    3.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -0.4919    3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    1.6972    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532    4.3827    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    5.4848    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    4.1545    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    3.8282   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    2.9006   -3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    2.1249   -2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    0.3228   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3062   -1.5320   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -3.4547    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -4.4076    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -4.4994    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -4.1747    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  8  2  0
  9  8  1  0
 24 23  1  0
 15 23  2  0
 15 16  1  0
 23 20  1  0
 20 19  2  0
 24 25  1  0
  8  6  1  0
  6  5  1  0
  5  4  2  0
  4 25  1  0
 19 17  1  0
 12 13  1  0
 17 16  2  0
 13 14  1  0
 15 12  1  0
  9 10  1  0
 17 18  1  0
  6  7  2  0
  4  3  1  0
 20 21  1  0
  3  2  1  0
 12  9  2  0
  2  1  1  0
 21 22  1  0
 10 11  1  0
 19 42  1  0
 16 40  1  0
 18 41  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
  5 33  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₆

Average Mass

344.3630 Da

Monoisotopic Mass

344.12599 Da

IUPAC Name

8-hydroxy-5,6,10-trimethoxy-2-propyl-4H-benzo[h]chromen-4-one

Traditional Name

8-hydroxy-5,6,10-trimethoxy-2-propylbenzo[h]chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(OC([H])([H])[H])=C1[H])C1=C(C(=O)C([H])=C(O1)C([H])([H])C([H])([H])C([H])([H])[H])C(OC([H])([H])[H])=C2OC([H])([H])[H]

InChI Identifier

InChI=1S/C19H20O6/c1-5-6-11-9-13(21)16-18(25-11)15-12(17(23-3)19(16)24-4)7-10(20)8-14(15)22-2/h7-9,20H,5-6H2,1-4H3

InChI Key

JUNIOWHVNDZWCB-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Comanthus parvicirrus	JEOL database	Folmer, F., et al, J. Nat. Prod. 71, 106 (2008)

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
Chromone
2-naphthol
Benzopyran
Naphthalene
1-benzopyran
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous ester
Oxacycle
Ether
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	2.92	ALOGPS
logP	3.05	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.68	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.05 m³·mol⁻¹	ChemAxon
Polarizability	36.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00038306

Chemspider ID

4513962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Folmer, F., et al. (2008). Folmer, F., et al, J. Nat. Prod. 71, 106 (2008). J. Nat. Prod..

Showing NP-Card for 6-methoxycomaparvin 5-methyl ether (NP0033481)

MOL for NP0033481 (6-methoxycomaparvin 5-methyl ether)

3D MOL for NP0033481 (6-methoxycomaparvin 5-methyl ether)

3D SDF for NP0033481 (6-methoxycomaparvin 5-methyl ether)

3D-SDF for NP0033481 (6-methoxycomaparvin 5-methyl ether)

PDB for NP0033481 (6-methoxycomaparvin 5-methyl ether)

3D PDB for NP0033481 (6-methoxycomaparvin 5-methyl ether)

SMILES for NP0033481 (6-methoxycomaparvin 5-methyl ether)

INCHI for NP0033481 (6-methoxycomaparvin 5-methyl ether)

Structure for NP0033481 (6-methoxycomaparvin 5-methyl ether)

3D Structure for NP0033481 (6-methoxycomaparvin 5-methyl ether)