NP-MRD: Showing NP-Card for 5,7-dihydroxy-8-methoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4+ (NP0030688)

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Record Information

Version

2.0

Created at

2021-06-19 21:58:33 UTC

Updated at

2021-06-29 23:58:49 UTC

NP-MRD ID

NP0030688

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-dihydroxy-8-methoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4+

Provided By

JEOL Database JEOL Logo

Description

ZINC13481984 belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position. 5,7-dihydroxy-8-methoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4+ is found in Ophiopogon japonicus. 5,7-dihydroxy-8-methoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4+ was first documented in 2003 (Anh, N. T. H., et al.). Based on a literature review very few articles have been published on ZINC13481984.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123583D          

 46 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192123583D          

 46 48  0  0  0  0            999 V2000
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 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
 26 46  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
 25 45  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])[C@]1([H])C(=O)C2=C(O[H])C(=C(O[H])C(OC([H])([H])[H])=C2OC1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O7/c1-9-15(21)14-17(23)11(8-26-18(14)19(25-3)16(9)22)6-10-4-5-12(24-2)7-13(10)20/h4-5,7,11,20-22H,6,8H2,1-3H3/t11-/m0/s1

> <INCHI_KEY>
FMFZMWWKEGLLRS-NSHDSACASA-N

> <FORMULA>
C19H20O7

> <MOLECULAR_WEIGHT>
360.362

> <EXACT_MASS>
360.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.46096717801962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-5,7-dihydroxy-3-[(2-hydroxy-4-methoxyphenyl)methyl]-8-methoxy-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
3.3703056369999995

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.38811846793342

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.671888755669368

> <JCHEM_PKA_STRONGEST_BASIC>
-4.438037893075241

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
94.2451

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5,7-dihydroxy-3-[(2-hydroxy-4-methoxyphenyl)methyl]-8-methoxy-6-methyl-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -8.6866   -1.9446    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1371   -1.3458    0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0847   -0.4906    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850   -0.1734    1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088    0.7202    1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185    1.3115    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531    2.2698    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    1.5676    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    0.8536   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    0.1846   -0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    1.0267   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    0.6621   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -0.4815   -1.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764   -1.6591   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    1.5518   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    1.2086   -0.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    2.7659    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    3.7056    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    3.1026    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    4.3045    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695    2.2384    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    2.5791    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    3.6291    1.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264    0.9802   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411    1.5319   -1.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988    0.0901   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9492   -2.5799    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5185   -2.5833    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0862   -1.1869    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -0.6006    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9580    0.9580    2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915    2.8909    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    2.9821   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    0.8598    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    0.0734   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    1.5341   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781   -1.7250   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -2.5181   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -1.7280    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    0.3541   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573    3.1762    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    4.4520   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    4.2187    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    4.3992    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    1.2850   -2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683   -0.1690   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 19  1  0
 13 14  1  0
 19 21  2  0
 17 18  1  0
 15 17  2  0
 19 20  1  0
 11 12  2  0
 22 23  2  0
 12 15  1  0
  8  7  1  0
 11 10  1  0
  7  6  1  0
 21 22  1  0
  6 24  2  0
 22  8  1  0
 24 26  1  0
  8  9  1  0
 26  3  2  0
  9 10  1  0
  3  4  1  0
 11 21  1  0
  4  5  2  0
  5  6  1  0
 12 13  1  0
 24 25  1  0
  3  2  1  0
 15 16  1  0
  2  1  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 16 40  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
  7 32  1  0
  7 33  1  0
 26 46  1  0
  4 30  1  0
  5 31  1  0
 25 45  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.687  -1.945   1.402  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.137  -1.346   0.235  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.085  -0.491   0.416  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.485  -0.173   1.634  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.409   0.720   1.677  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.918   1.312   0.504  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.753   2.270   0.579  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.390   1.568   0.633  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.046   0.854  -0.665  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.785   0.185  -0.553  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.259   1.027  -0.273  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.549   0.662  -0.675  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.914  -0.482  -1.346  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.176  -1.659  -1.033  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.615   1.552  -0.449  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.865   1.209  -0.905  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.446   2.766   0.223  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.599   3.706   0.436  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.154   3.103   0.644  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.994   4.305   1.289  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.070   2.238   0.405  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.292   2.579   0.880  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.467   3.629   1.497  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.526   0.980  -0.710  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.041   1.532  -1.863  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.599   0.090  -0.758  0.00  0.00           C+0
HETATM   27  H   UNK     0      -7.949  -2.580   1.904  0.00  0.00           H+0
HETATM   28  H   UNK     0      -9.518  -2.583   1.090  0.00  0.00           H+0
HETATM   29  H   UNK     0      -9.086  -1.187   2.084  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.829  -0.601   2.570  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.958   0.958   2.638  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.892   2.891   1.475  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.785   2.982  -0.255  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.354   0.860   1.471  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.780   0.073  -0.887  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.021   1.534  -1.527  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.278  -1.725  -1.653  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.807  -2.518  -1.282  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.936  -1.728   0.034  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.748   0.354  -1.364  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.557   3.176   0.450  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.624   4.452  -0.364  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.519   4.219   1.400  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.050   4.399   1.548  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.632   1.285  -2.594  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.068  -0.169  -1.702  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3   26    4    2                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   31                                                  
CONECT    6    7   24    5                                                  
CONECT    7    8    6   32   33                                             
CONECT    8    7   22    9   34                                             
CONECT    9    8   10   35   36                                             
CONECT   10   11    9                                                       
CONECT   11   12   10   21                                                  
CONECT   12   11   15   13                                                  
CONECT   13   14   12                                                       
CONECT   14   13   37   38   39                                             
CONECT   15   17   12   16                                                  
CONECT   16   15   40                                                       
CONECT   17   19   18   15                                                  
CONECT   18   17   41   42   43                                             
CONECT   19   17   21   20                                                  
CONECT   20   19   44                                                       
CONECT   21   19   22   11                                                  
CONECT   22   23   21    8                                                  
CONECT   23   22                                                            
CONECT   24    6   26   25                                                  
CONECT   25   24   45                                                       
CONECT   26   24    3   46                                                  
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   16                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
   -8.6866   -1.9446    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1371   -1.3458    0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0847   -0.4906    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850   -0.1734    1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088    0.7202    1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185    1.3115    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531    2.2698    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    1.5676    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    0.8536   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    0.1846   -0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    1.0267   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    0.6621   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -0.4815   -1.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764   -1.6591   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    1.5518   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    1.2086   -0.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    2.7659    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    3.7056    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    3.1026    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    4.3045    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695    2.2384    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    2.5791    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    3.6291    1.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264    0.9802   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411    1.5319   -1.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988    0.0901   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9492   -2.5799    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5185   -2.5833    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0862   -1.1869    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -0.6006    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9580    0.9580    2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915    2.8909    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    2.9821   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    0.8598    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    0.0734   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    1.5341   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781   -1.7250   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -2.5181   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -1.7280    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    0.3541   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573    3.1762    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    4.4520   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    4.2187    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    4.3992    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    1.2850   -2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683   -0.1690   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 19  1  0
 13 14  1  0
 19 21  2  0
 17 18  1  0
 15 17  2  0
 19 20  1  0
 11 12  2  0
 22 23  2  0
 12 15  1  0
  8  7  1  0
 11 10  1  0
  7  6  1  0
 21 22  1  0
  6 24  2  0
 22  8  1  0
 24 26  1  0
  8  9  1  0
 26  3  2  0
  9 10  1  0
  3  4  1  0
 11 21  1  0
  4  5  2  0
  5  6  1  0
 12 13  1  0
 24 25  1  0
  3  2  1  0
 15 16  1  0
  2  1  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 16 40  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
  7 32  1  0
  7 33  1  0
 26 46  1  0
  4 30  1  0
  5 31  1  0
 25 45  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₇

Average Mass

360.3620 Da

Monoisotopic Mass

360.12090 Da

IUPAC Name

(3S)-5,7-dihydroxy-3-[(2-hydroxy-4-methoxyphenyl)methyl]-8-methoxy-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(3S)-5,7-dihydroxy-3-[(2-hydroxy-4-methoxyphenyl)methyl]-8-methoxy-6-methyl-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])[C@]1([H])C(=O)C2=C(O[H])C(=C(O[H])C(OC([H])([H])[H])=C2OC1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H20O7/c1-9-15(21)14-17(23)11(8-26-18(14)19(25-3)16(9)22)6-10-4-5-12(24-2)7-13(10)20/h4-5,7,11,20-22H,6,8H2,1-3H3/t11-/m0/s1

InChI Key

FMFZMWWKEGLLRS-NSHDSACASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ophiopogon japonicus	JEOL database	Anh, N. T. H., et al., Phytochemistry 62, 1153 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Homoisoflavonoids

Sub Class

Homoisoflavans

Direct Parent

Homoisoflavanones

Alternative Parents

Substituents

Homoisoflavanone
Chromone
Methoxyphenol
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
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	2.65	ALOGPS
logP	3.37	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.67	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.25 m³·mol⁻¹	ChemAxon
Polarizability	37.46 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

82827363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124351121

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Anh, N. T. H., et al. (2003). Anh, N. T. H., et al., Phytochemistry 62, 1153 (2003). Phytochem..

Showing NP-Card for 5,7-dihydroxy-8-methoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4+ (NP0030688)

MOL for NP0030688 (5,7-dihydroxy-8-methoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4+)

3D MOL for NP0030688 (5,7-dihydroxy-8-methoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4+)

3D SDF for NP0030688 (5,7-dihydroxy-8-methoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4+)

3D-SDF for NP0030688 (5,7-dihydroxy-8-methoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4+)

PDB for NP0030688 (5,7-dihydroxy-8-methoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4+)

3D PDB for NP0030688 (5,7-dihydroxy-8-methoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4+)

SMILES for NP0030688 (5,7-dihydroxy-8-methoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4+)

INCHI for NP0030688 (5,7-dihydroxy-8-methoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4+)

Structure for NP0030688 (5,7-dihydroxy-8-methoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4+)

3D Structure for NP0030688 (5,7-dihydroxy-8-methoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4+)