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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:42:10 UTC

Update Date

2022-03-07 02:57:12 UTC

HMDB ID

HMDB0041776

Secondary Accession Numbers

HMDB41776

Metabolite Identification

Common Name

Stevenin

Description

Stevenin belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton. Thus, stevenin is considered to be a flavonoid. Based on a literature review very few articles have been published on Stevenin.

Structure

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

HMDB0041776
     RDKit          3D
Stevenin
 33 35  0  0  0  0  0  0  0  0999 V2000
   -5.2491    0.7863    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328    1.2630    1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    0.7723    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.1633   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.6674   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -1.5612   -1.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -2.0871   -2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -2.9591   -3.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -1.6737   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -0.7283   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -0.2476   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    1.0836   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    1.5179    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    0.6373    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -0.7154    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246   -1.5945    1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -1.1285    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -0.1855   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.7520    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.2295    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    2.1618    2.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896   -0.3419    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    1.1138    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4152    1.1710   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499   -0.5586   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.0583   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.8487   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    2.5810    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847    0.9494    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -2.5847    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -2.2052    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236    1.0743    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    2.5183    2.6908 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 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
 10 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 18  5  2  0
 17 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 19 32  1  0
 21 33  1  0
M  END


  Mrv0541 02271201262D          

 21 23  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20  1  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041776

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2C(OC(=O)C=C2C2=CC(O)=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-3-2-4-10(17)5-9/h2-8,17-18H,1H3

> <INCHI_KEY>
MYVNFPJTNYAPDH-UHFFFAOYSA-N

> <FORMULA>
C16H12O5

> <MOLECULAR_WEIGHT>
284.2635

> <EXACT_MASS>
284.068473494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.401962682152146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-4-(3-hydroxyphenyl)-7-methoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.451756284

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.892802351228932

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.170182665454659

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9008212207884485

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
85.52629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stevenin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041776
     RDKit          3D
Stevenin
 33 35  0  0  0  0  0  0  0  0999 V2000
   -5.2491    0.7863    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328    1.2630    1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    0.7723    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.1633   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.6674   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -1.5612   -1.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -2.0871   -2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -2.9591   -3.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -1.6737   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -0.7283   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -0.2476   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    1.0836   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    1.5179    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    0.6373    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -0.7154    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246   -1.5945    1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -1.1285    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -0.1855   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.7520    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.2295    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    2.1618    2.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896   -0.3419    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    1.1138    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4152    1.1710   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499   -0.5586   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.0583   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.8487   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    2.5810    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847    0.9494    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -2.5847    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -2.2052    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236    1.0743    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    2.5183    2.6908 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 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
 10 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 18  5  2  0
 17 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 19 32  1  0
 21 33  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2    3    4                                                       
CONECT    3    2    9                                                       
CONECT    4    2   10                                                       
CONECT    5    9   10                                                       
CONECT    6   12   13                                                       
CONECT    7   11   16                                                       
CONECT    8   14   15                                                       
CONECT    9    3    5   11                                                  
CONECT   10    4    5   17                                                  
CONECT   11    7    9   12                                                  
CONECT   12    6   11   14                                                  
CONECT   13    6   15   18                                                  
CONECT   14    8   12   21                                                  
CONECT   15    8   13   20                                                  
CONECT   16    7   19   21                                                  
CONECT   17   10                                                            
CONECT   18   13                                                            
CONECT   19   16                                                            
CONECT   20    1   15                                                       
CONECT   21   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0041776
HETATM    1  C1  UNL     1      -5.249   0.786   0.816  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.033   1.263   1.334  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.822   0.772   0.812  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.833  -0.163  -0.193  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.650  -0.667  -0.730  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.674  -1.561  -1.686  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.615  -2.087  -2.243  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.727  -2.959  -3.176  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.606  -1.674  -1.795  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.690  -0.728  -0.784  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.995  -0.248  -0.328  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.343   1.084  -0.359  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.568   1.518   0.082  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.505   0.637   0.577  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.172  -0.715   0.618  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.125  -1.594   1.118  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.933  -1.128   0.168  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.449  -0.185  -0.208  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.434   0.752   0.801  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.624   1.229   1.309  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.584   2.162   2.311  1.00  0.00           O  
HETATM   22  H1  UNL     1      -5.290  -0.342   0.841  1.00  0.00           H  
HETATM   23  H2  UNL     1      -6.088   1.114   1.461  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.415   1.171  -0.202  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.750  -0.559  -0.622  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.518  -2.058  -2.202  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.650   1.849  -0.749  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.852   2.581   0.060  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.485   0.949   0.935  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.970  -2.585   1.184  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.748  -2.205   0.232  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.524   1.074   1.173  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.448   2.518   2.691  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   25
CONECT    5    6   18   18
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   26
CONECT   10   11   18
CONECT   11   12   12   17
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15   29
CONECT   15   16   17   17
CONECT   16   30
CONECT   17   31
CONECT   18   19
CONECT   19   20   20   32
CONECT   20   21
CONECT   21   33
END

HMDB0041776
     RDKit          3D
Stevenin
 33 35  0  0  0  0  0  0  0  0999 V2000
   -5.2491    0.7863    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328    1.2630    1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    0.7723    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.1633   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.6674   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -1.5612   -1.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -2.0871   -2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -2.9591   -3.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -1.6737   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -0.7283   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -0.2476   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    1.0836   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    1.5179    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    0.6373    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -0.7154    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246   -1.5945    1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -1.1285    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -0.1855   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.7520    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.2295    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    2.1618    2.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896   -0.3419    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    1.1138    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4152    1.1710   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499   -0.5586   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.0583   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.8487   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    2.5810    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847    0.9494    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -2.5847    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -2.2052    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236    1.0743    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    2.5183    2.6908 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 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
 10 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 18  5  2  0
 17 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 19 32  1  0
 21 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₂O₅

Average Molecular Weight

284.2635

Monoisotopic Molecular Weight

284.068473494

IUPAC Name

6-hydroxy-4-(3-hydroxyphenyl)-7-methoxy-2H-chromen-2-one

Traditional Name

stevenin

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C(OC(=O)C=C2C2=CC(O)=CC=C2)=C1

InChI Identifier

InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-3-2-4-10(17)5-9/h2-8,17-18H,1H3

InChI Key

MYVNFPJTNYAPDH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Neoflavones

Direct Parent

Neoflavones

Alternative Parents

Substituents

4-phenylcoumarin
Hydroxycoumarin
Coumarin
Benzopyran
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Neoflavonoids (LMPK12100009 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041776)

Cellular substructure

Membrane (HMDB: HMDB0041776)

Source

Exogenous

Food

Food (HMDB: HMDB0041776)

Endogenous

Plant

Plant (HMDB: HMDB0041776)

Not Available

Nutrient (HMDB: HMDB0041776)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.051 g/L	ALOGPS
logP	2.86	ALOGPS
logP	2.45	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	85.53 m³·mol⁻¹	ChemAxon
Polarizability	28.4 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	166.882	31661259
DarkChem	[M-H]-	169.316	31661259
DeepCCS	[M+H]+	167.993	30932474
DeepCCS	[M-H]-	165.635	30932474
DeepCCS	[M-2H]-	198.557	30932474
DeepCCS	[M+Na]+	174.086	30932474
AllCCS	[M+H]+	163.7	32859911
AllCCS	[M+H-H2O]+	159.9	32859911
AllCCS	[M+NH4]+	167.2	32859911
AllCCS	[M+Na]+	168.2	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	164.7	32859911
AllCCS	[M+HCOO]-	163.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stevenin	COC1=C(O)C=C2C(OC(=O)C=C2C2=CC(O)=CC=C2)=C1	4041.1	Standard polar	33892256
Stevenin	COC1=C(O)C=C2C(OC(=O)C=C2C2=CC(O)=CC=C2)=C1	2748.4	Standard non polar	33892256
Stevenin	COC1=C(O)C=C2C(OC(=O)C=C2C2=CC(O)=CC=C2)=C1	3039.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Stevenin,1TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)C(C1=CC=CC(O)=C1)=CC(=O)O2	2996.4	Semi standard non polar	33892256
Stevenin,1TMS,isomer #2	COC1=CC2=C(C=C1O)C(C1=CC=CC(O[Si](C)(C)C)=C1)=CC(=O)O2	3068.0	Semi standard non polar	33892256
Stevenin,2TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)C(C1=CC=CC(O[Si](C)(C)C)=C1)=CC(=O)O2	3003.0	Semi standard non polar	33892256
Stevenin,1TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(C1=CC=CC(O)=C1)=CC(=O)O2	3238.6	Semi standard non polar	33892256
Stevenin,1TBDMS,isomer #2	COC1=CC2=C(C=C1O)C(C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)=CC(=O)O2	3297.3	Semi standard non polar	33892256
Stevenin,2TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)=CC(=O)O2	3489.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Stevenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0290000000-60c033f6871f9149984c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stevenin GC-MS (2 TMS) - 70eV, Positive	splash10-08mi-3119400000-bc0f07de5ccc4b2a580e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stevenin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevenin 10V, Negative-QTOF	splash10-001i-0090000000-cabf0d96463b451d24d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevenin 20V, Negative-QTOF	splash10-001i-0090000000-3ecab3c52f6ca8eca52a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevenin 40V, Negative-QTOF	splash10-00ks-1690000000-45e67c2b857f54b5a50b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevenin 10V, Negative-QTOF	splash10-001i-0090000000-549f6b30f75977e8ff35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevenin 20V, Negative-QTOF	splash10-001i-0090000000-0d0c2676c66bdfc3dce3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevenin 40V, Negative-QTOF	splash10-00n0-0790000000-2a1aa987fc193ab86000	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevenin 10V, Positive-QTOF	splash10-000i-0090000000-d7c2f2a12bd4029d95e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevenin 20V, Positive-QTOF	splash10-052r-0090000000-e023314007c93640c19d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevenin 40V, Positive-QTOF	splash10-0403-0490000000-a7486924c5d0e757d390	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevenin 10V, Positive-QTOF	splash10-000i-0090000000-edc9ea273e98ea6aa00a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevenin 20V, Positive-QTOF	splash10-000i-0090000000-56edf2b1fdd440944d98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stevenin 40V, Positive-QTOF	splash10-0fr6-0390000000-0e7fc80416cef6622348	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029949

KNApSAcK ID

C00010199

Chemspider ID

4479222

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321501

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Stevenin (HMDB0041776)

MOL for HMDB0041776 (Stevenin)

3D MOL for HMDB0041776 (Stevenin)

3D SDF for HMDB0041776 (Stevenin)

3D-SDF for HMDB0041776 (Stevenin)

PDB for HMDB0041776 (Stevenin)

3D PDB for HMDB0041776 (Stevenin)

SMILES for HMDB0041776 (Stevenin)

INCHI for HMDB0041776 (Stevenin)

Structure for HMDB0041776 (Stevenin)

3D Structure for HMDB0041776 (Stevenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra