NP-MRD: Showing NP-Card for 5,8-dihydroxy-6-methoxyonychine (NP0001746)

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Record Information

Version

1.0

Created at

2020-10-19 20:27:14 UTC

Updated at

2020-11-24 22:27:38 UTC

NP-MRD ID

NP0001746

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,8-dihydroxy-6-methoxyonychine

Description

5,8-dihydroxy-6-methoxyonychine is found in Mitrephora diversifolia. Based on a literature review very few articles have been published on 6,9-dihydroxy-8-methoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

NP0001746
     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -5.1595   -0.3819   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510   -1.1007   -0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -0.4432   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    0.9380   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    1.5780   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262    2.9716   -0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087    0.8978   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -0.4888   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -1.1451   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -2.5241   -0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -0.9497   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -2.1969   -0.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -2.3389   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -1.2743   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799    0.0054   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    1.1998   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.1481   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    1.3272   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    2.5415   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221    0.1723   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0435   -1.0099   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1139    0.3640    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    1.5045   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    3.5265   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -3.0260   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -3.3585   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   -1.3971   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    0.9157    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    1.4591   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    2.0857    0.1485 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
  9  3  1  0
 17 11  1  0
 18  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
 10 25  1  0
 13 26  1  0
 14 27  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
M  END


  Mrv1533004251505142D          

 19 21  0  0  0  0            999 V2000
    0.6159   -2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464    0.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 O   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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001746

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C3=C(C)C=CN=C3C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO4/c1-6-3-4-15-12-9(6)14(18)10-7(16)5-8(19-2)13(17)11(10)12/h3-5,16-17H,1-2H3

> <INCHI_KEY>
HEWGKRJMANHDTQ-UHFFFAOYSA-N

> <FORMULA>
C14H11NO4

> <MOLECULAR_WEIGHT>
257.245

> <EXACT_MASS>
257.068807838

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.834245222844334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,9-dihydroxy-8-methoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.6733757783333334

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.109385809335855

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.302423804533307

> <JCHEM_PKA_STRONGEST_BASIC>
2.8434069087740523

> <JCHEM_POLAR_SURFACE_AREA>
79.65

> <JCHEM_REFRACTIVITY>
68.649

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,9-dihydroxy-8-methoxy-4-methylindeno[1,2-b]pyridin-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001746
     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -5.1595   -0.3819   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510   -1.1007   -0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -0.4432   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    0.9380   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    1.5780   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262    2.9716   -0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087    0.8978   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -0.4888   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -1.1451   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -2.5241   -0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -0.9497   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -2.1969   -0.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -2.3389   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -1.2743   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799    0.0054   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    1.1998   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.1481   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    1.3272   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    2.5415   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221    0.1723   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0435   -1.0099   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1139    0.3640    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    1.5045   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    3.5265   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -3.0260   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -3.3585   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   -1.3971   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    0.9157    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    1.4591   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    2.0857    0.1485 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
  9  3  1  0
 17 11  1  0
 18  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
 10 25  1  0
 13 26  1  0
 14 27  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.150  -4.245   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.656  -4.565   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.687  -3.421   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.211  -1.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.241  -0.812   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.765   0.653   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.747  -1.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.993  -0.227   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.993   1.313   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.239  -1.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.746  -0.812   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.221   0.653   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.776  -1.956   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.300  -3.421   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.794  -3.741   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.763  -2.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.223  -2.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.193  -3.741   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.669  -5.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   17                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16    7   18                                                  
CONECT   18   17    3   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    NP0001746
HETATM    1  C1  UNL     1      -5.160  -0.382  -0.225  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.951  -1.101  -0.207  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.732  -0.443  -0.233  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.730   0.938  -0.277  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.509   1.578  -0.303  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.526   2.972  -0.348  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.309   0.898  -0.286  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.319  -0.489  -0.242  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.526  -1.145  -0.215  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.544  -2.524  -0.171  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.084  -0.950  -0.233  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.577  -2.197  -0.195  1.00  0.00           N  
HETATM   13  C9  UNL     1       2.915  -2.339  -0.196  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.792  -1.274  -0.233  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.280   0.005  -0.272  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.178   1.200  -0.315  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.918   0.148  -0.271  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.085   1.327  -0.306  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.445   2.541  -0.346  1.00  0.00           O  
HETATM   20  H1  UNL     1      -5.222   0.172  -1.192  1.00  0.00           H  
HETATM   21  H2  UNL     1      -6.044  -1.010  -0.109  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.114   0.364   0.595  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.674   1.505  -0.292  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.676   3.527  -0.369  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.670  -3.026  -0.158  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.300  -3.359  -0.164  1.00  0.00           H  
HETATM   27  H8  UNL     1       4.866  -1.397  -0.234  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.114   0.916   0.237  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.461   1.459  -1.365  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.693   2.086   0.149  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   23
CONECT    5    6    7    7
CONECT    6   24
CONECT    7    8   18
CONECT    8    9    9   11
CONECT    9   10
CONECT   10   25
CONECT   11   12   12   17
CONECT   12   13
CONECT   13   14   14   26
CONECT   14   15   27
CONECT   15   16   17   17
CONECT   16   28   29   30
CONECT   17   18
CONECT   18   19   19
END

NP0001746
     RDKit          3D

30 32  0  0  0  0  0  0  0  0999 V2000
   -5.1595   -0.3819   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510   -1.1007   -0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -0.4432   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    0.9380   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    1.5780   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262    2.9716   -0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087    0.8978   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -0.4888   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -1.1451   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -2.5241   -0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -0.9497   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -2.1969   -0.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -2.3389   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -1.2743   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799    0.0054   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    1.1998   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.1481   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    1.3272   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    2.5415   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221    0.1723   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0435   -1.0099   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1139    0.3640    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    1.5045   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    3.5265   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -3.0260   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -3.3585   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   -1.3971   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    0.9157    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    1.4591   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    2.0857    0.1485 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
  9  3  1  0
 17 11  1  0
 18  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
 10 25  1  0
 13 26  1  0
 14 27  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
M  END

View in JSmol

Synonyms

Value	Source
5,8-Dihydroxy-6-methoxyonychine	MeSH

Chemical Formula

C₁₄H₁₁NO₄

Average Mass

257.2450 Da

Monoisotopic Mass

257.06881 Da

IUPAC Name

6,9-dihydroxy-8-methoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-one

Traditional Name

6,9-dihydroxy-8-methoxy-4-methylindeno[1,2-b]pyridin-5-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C3=C(C)C=CN=C3C2=C1O

InChI Identifier

InChI=1S/C14H11NO4/c1-6-3-4-15-12-9(6)14(18)10-7(16)5-8(19-2)13(17)11(10)12/h3-5,16-17H,1-2H3

InChI Key

HEWGKRJMANHDTQ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500Mz MHz, DMSO(Solvent-Peak), experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500Mz MHz, DMSO(Solvent-Peak), experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500Mz, DMSO(Solvent-Peak), simulated)	Rgf8b			2020-10-19	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500Mz, DMSO(Solvent-Peak), simulated)	Rgf8b			2020-10-19	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Mitrephora diversifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anisole
Aryl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Methylpyridine
Pyridine
Heteroaromatic compound
Vinylogous acid
Ketone
Ether
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen 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	1.73	ALOGPS
logP	2.67	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	2.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.65 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	68.65 m³·mol⁻¹	ChemAxon
Polarizability	25.83 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

Not Available

Chemspider ID

24531945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135908714

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5,8-dihydroxy-6-methoxyonychine (NP0001746)

MOL for NP0001746 (5,8-dihydroxy-6-methoxyonychine)

3D MOL for NP0001746 (5,8-dihydroxy-6-methoxyonychine)

3D SDF for NP0001746 (5,8-dihydroxy-6-methoxyonychine)

3D-SDF for NP0001746 (5,8-dihydroxy-6-methoxyonychine)

PDB for NP0001746 (5,8-dihydroxy-6-methoxyonychine)

3D PDB for NP0001746 (5,8-dihydroxy-6-methoxyonychine)

SMILES for NP0001746 (5,8-dihydroxy-6-methoxyonychine)

INCHI for NP0001746 (5,8-dihydroxy-6-methoxyonychine)

Structure for NP0001746 (5,8-dihydroxy-6-methoxyonychine)

3D Structure for NP0001746 (5,8-dihydroxy-6-methoxyonychine)