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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:53:44 UTC

Update Date

2019-07-23 06:35:23 UTC

HMDB ID

HMDB0042024

Secondary Accession Numbers

HMDB42024

Metabolite Identification

Common Name

Tectorigenin

Description

Tectorigenin belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, tectorigenin is considered to be a flavonoid. Tectorigenin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Tectorigenin.

Structure

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

HMDB0042024
     RDKit          3D
Tectorigenin
 34 36  0  0  0  0  0  0  0  0999 V2000
    5.1670    1.8531    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.8075    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    0.0922    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -1.0434   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0808   -1.4492   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -1.7553   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -1.3910   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -2.0966   -1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -1.7391   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -0.6170   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -0.2794   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -0.3291   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406   -0.0166   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550    0.3664    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083    0.6855    0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913    0.4206    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    0.1095    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    0.1559    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    1.1710    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -0.2487    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.4842    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    1.6365    1.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138    1.8208   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    2.8268    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    1.7578    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180   -2.2917   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -2.6512   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -2.3253   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169   -0.6325   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718   -0.0772   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9565    1.6523    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173    0.7271    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166    0.1655    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    2.2108    1.7488 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  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
 14 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 20  7  1  0
 17 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 22 34  1  0
M  END

 
  Mrv0541 02271201342D          
 
 22 24  0  0  0  0            999 V2000
   14.2432   -9.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2466   -9.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9582  -10.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5317  -10.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5317   -8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9651   -8.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6732  -10.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9925  -11.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8133   -9.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5317  -11.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8167   -9.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6766   -9.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3881  -10.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1018  -10.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052   -8.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3812  -11.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0996  -10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3902   -9.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0927  -11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8145  -10.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8111  -11.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5227  -11.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
  7 12  2  0  0  0  0
  9 11  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0042024

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3

> <INCHI_KEY>
OBBCRPUNCUPUOS-UHFFFAOYSA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.2629

> <EXACT_MASS>
300.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.603611962186637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.9192011239999993

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.905842960662193

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.120214589993886

> <JCHEM_PKA_STRONGEST_BASIC>
-4.322006250583535

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
78.1461

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tectorigenin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0042024
     RDKit          3D
Tectorigenin
 34 36  0  0  0  0  0  0  0  0999 V2000
    5.1670    1.8531    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.8075    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    0.0922    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -1.0434   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0808   -1.4492   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -1.7553   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -1.3910   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -2.0966   -1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -1.7391   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -0.6170   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -0.2794   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -0.3291   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406   -0.0166   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550    0.3664    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083    0.6855    0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913    0.4206    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    0.1095    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    0.1559    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    1.1710    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -0.2487    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.4842    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    1.6365    1.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138    1.8208   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    2.8268    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    1.7578    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180   -2.2917   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -2.6512   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -2.3253   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169   -0.6325   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718   -0.0772   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9565    1.6523    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173    0.7271    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166    0.1655    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    2.2108    1.7488 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  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
 14 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 20  7  1  0
 17 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 22 34  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      26.587 -18.662   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.594 -17.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.922 -19.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.259 -19.432   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.259 -16.346   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      27.935 -16.352   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      29.257 -18.675   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      27.986 -20.978   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      23.918 -18.662   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      25.259 -20.972   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      23.925 -17.115   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.263 -17.135   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.591 -19.451   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      22.590 -19.432   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      22.596 -16.346   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      30.578 -20.991   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.919 -18.687   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.262 -18.662   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.906 -21.767   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.254 -19.457   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.247 -20.997   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      34.576 -21.767   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   13   12                                                  
CONECT    8    3                                                            
CONECT    9    4   14   11                                                  
CONECT   10    4                                                            
CONECT   11    5   15    9                                                  
CONECT   12    6    7                                                       
CONECT   13    7   16   17                                                  
CONECT   14    9   18                                                       
CONECT   15   11                                                            
CONECT   16   13   19                                                       
CONECT   17   13   20                                                       
CONECT   18   14                                                            
CONECT   19   16   21                                                       
CONECT   20   17   21                                                       
CONECT   21   19   22   20                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0042024
HETATM    1  C1  UNL     1       5.167   1.853   0.204  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.530   0.807   0.910  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.460   0.092   0.403  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.750  -1.043  -0.326  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.081  -1.449  -0.539  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.684  -1.755  -0.831  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.369  -1.391  -0.645  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.373  -2.097  -1.143  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.892  -1.739  -0.959  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.222  -0.617  -0.241  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.622  -0.279  -0.075  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.508  -0.329  -1.146  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.841  -0.017  -1.028  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.355   0.366   0.188  1.00  0.00           C  
HETATM   15  O4  UNL     1      -6.708   0.686   0.315  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.491   0.421   1.256  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.152   0.110   1.151  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.219   0.156   0.301  1.00  0.00           C  
HETATM   19  O5  UNL     1      -0.505   1.171   0.952  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.108  -0.249   0.089  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.144   0.484   0.607  1.00  0.00           C  
HETATM   22  O6  UNL     1       1.870   1.636   1.347  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.814   1.821  -0.848  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.910   2.827   0.628  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.275   1.758   0.228  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.218  -2.292  -1.082  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.860  -2.651  -1.408  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.696  -2.325  -1.373  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.117  -0.633  -2.125  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.472  -0.077  -1.903  1.00  0.00           H  
HETATM   31  H9  UNL     1      -6.957   1.652   0.162  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.917   0.727   2.216  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.517   0.165   2.009  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.577   2.211   1.749  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5    6
CONECT    5   26
CONECT    6    7    7   27
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   10   28
CONECT   10   11   18
CONECT   11   12   12   17
CONECT   12   13   29
CONECT   13   14   14   30
CONECT   14   15   16
CONECT   15   31
CONECT   16   17   17   32
CONECT   17   33
CONECT   18   19   19   20
CONECT   20   21   21
CONECT   21   22
CONECT   22   34
END

HMDB0042024
     RDKit          3D
Tectorigenin
 34 36  0  0  0  0  0  0  0  0999 V2000
    5.1670    1.8531    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.8075    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    0.0922    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -1.0434   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0808   -1.4492   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -1.7553   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -1.3910   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -2.0966   -1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -1.7391   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -0.6170   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -0.2794   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -0.3291   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406   -0.0166   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550    0.3664    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083    0.6855    0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913    0.4206    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    0.1095    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    0.1559    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    1.1710    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -0.2487    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.4842    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    1.6365    1.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138    1.8208   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    2.8268    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    1.7578    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180   -2.2917   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -2.6512   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -2.3253   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169   -0.6325   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718   -0.0772   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9565    1.6523    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173    0.7271    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166    0.1655    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    2.2108    1.7488 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  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
 14 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 20  7  1  0
 17 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 22 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7,4'-Trihydroxy-6-methoxyisoflavone	ChEBI
4',5',7-Trihydroxy-6-methoxyisoflavone	HMDB

Chemical Formula

C₁₆H₁₂O₆

Average Molecular Weight

300.2629

Monoisotopic Molecular Weight

300.063388116

IUPAC Name

5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

Traditional Name

tectorigenin

CAS Registry Number

548-77-6

SMILES

COC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3

InChI Key

OBBCRPUNCUPUOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflavone
Chromone
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
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methoxyisoflavone (CHEBI:9429 )
7-hydroxyisoflavones (CHEBI:9429 )
isoflavones (C10534 )
Isoflavonoids (C10534 )
Isoflavonoids (LMPK12050385 )

Ontology

Not Available

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	0.083 g/L	ALOGPS
logP	3.07	ALOGPS
logP	2.92	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.12	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.15 m³·mol⁻¹	ChemAxon
Polarizability	29.6 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
DeepCCS	[M+H]+	166.715	30932474
DeepCCS	[M-H]-	164.357	30932474
DeepCCS	[M-2H]-	198.307	30932474
DeepCCS	[M+Na]+	173.534	30932474
AllCCS	[M+H]+	168.2	32859911
AllCCS	[M+H-H2O]+	164.6	32859911
AllCCS	[M+NH4]+	171.6	32859911
AllCCS	[M+Na]+	172.6	32859911
AllCCS	[M-H]-	169.1	32859911
AllCCS	[M+Na-2H]-	168.5	32859911
AllCCS	[M+HCOO]-	167.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tectorigenin	COC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O	4539.5	Standard polar	33892256
Tectorigenin	COC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O	2821.8	Standard non polar	33892256
Tectorigenin	COC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O	3015.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tectorigenin,1TMS,isomer #1	COC1=C(O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O[Si](C)(C)C	3087.3	Semi standard non polar	33892256
Tectorigenin,1TMS,isomer #2	COC1=C(O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C2=C1O	3151.2	Semi standard non polar	33892256
Tectorigenin,1TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O	3128.8	Semi standard non polar	33892256
Tectorigenin,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O[Si](C)(C)C	3028.7	Semi standard non polar	33892256
Tectorigenin,2TMS,isomer #2	COC1=C(O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C	3036.3	Semi standard non polar	33892256
Tectorigenin,2TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C2=C1O	3072.3	Semi standard non polar	33892256
Tectorigenin,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C	2991.1	Semi standard non polar	33892256
Tectorigenin,1TBDMS,isomer #1	COC1=C(O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3354.0	Semi standard non polar	33892256
Tectorigenin,1TBDMS,isomer #2	COC1=C(O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O	3411.5	Semi standard non polar	33892256
Tectorigenin,1TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O	3378.5	Semi standard non polar	33892256
Tectorigenin,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3544.5	Semi standard non polar	33892256
Tectorigenin,2TBDMS,isomer #2	COC1=C(O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3538.5	Semi standard non polar	33892256
Tectorigenin,2TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O	3575.6	Semi standard non polar	33892256
Tectorigenin,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3694.1	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 - Tectorigenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0490000000-2bff77035196c98e7379	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tectorigenin GC-MS (3 TMS) - 70eV, Positive	splash10-0fdo-2443950000-4298cee6e098dacb9fe6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tectorigenin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tectorigenin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin Linear Ion Trap , negative-QTOF	splash10-001i-0090000000-f93e6b72c734e41618a7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 10V, Negative-QTOF	splash10-001j-0090000000-3e23ce21524cbe3a3326	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 10V, Negative-QTOF	splash10-0002-0090000000-d466de16797c28c16e80	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 50V, Negative-QTOF	splash10-001i-0910000000-b2730048281124dceee2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 30V, Negative-QTOF	splash10-003u-0390000000-514a9048602f4059d8e1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 50V, Negative-QTOF	splash10-001i-1910000000-4b3c2187a09ed9509cbc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 10V, Negative-QTOF	splash10-000t-0090000000-56419f72deeb1a6d0185	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 50V, Negative-QTOF	splash10-001i-0910000000-fd177fe8b4051d59e6e3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 30V, Negative-QTOF	splash10-001i-0390000000-e35b35f2bae577f5a15c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 10V, Negative-QTOF	splash10-001j-0090000000-9fa03e91347b9a91df1a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 30V, Negative-QTOF	splash10-003u-0390000000-aa493a2ec3bc56f83f87	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 10V, Negative-QTOF	splash10-0002-0090000000-8c467ef7c49783b223d9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 40V, Negative-QTOF	splash10-053r-1890000000-d4c5153980ae96c8cd67	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 20V, Negative-QTOF	splash10-001i-0090000000-df57b84f57c292ae2b63	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 10V, Negative-QTOF	splash10-000t-0090000000-9d13fcdd79c482a41e85	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 10V, Negative-QTOF	splash10-0002-0090000000-ad413546a9519219b72d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin Linear Ion Trap , positive-QTOF	splash10-000i-0090000000-88e5f34f08d5280983c1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin , positive-QTOF	splash10-000i-0593000000-8fff38e169a863f58a07	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 50V, Positive-QTOF	splash10-014i-2920000000-b00dc7ebc74ed2960977	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 6V, Positive-QTOF	splash10-0udr-0169000000-7a2af0f58540b190f79c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 6V, Positive-QTOF	splash10-001j-0090000000-c01899f107cfff9c108e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 30V, Positive-QTOF	splash10-000i-0190000000-dcf1eaf6f20e74af5ed3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 10V, Positive-QTOF	splash10-0udr-0169000000-ddb910957972a210db82	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 6V, Positive-QTOF	splash10-0udr-0169000000-b13b01167b87541f0bef	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tectorigenin 10V, Positive-QTOF	splash10-0udi-0009000000-f626faf4384ea45c3691	2021-09-20	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tectorigenin

METLIN ID

Not Available

PubChem Compound

5281811

PDB ID

Not Available

ChEBI ID

9429

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

Not Available

Enzymes

Enzyme Details

1. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Tectorigenin → Tectorigenin 4'-sulfate	details

Showing metabocard for Tectorigenin (HMDB0042024)

MOL for HMDB0042024 (Tectorigenin)

3D MOL for HMDB0042024 (Tectorigenin)

3D SDF for HMDB0042024 (Tectorigenin)

3D-SDF for HMDB0042024 (Tectorigenin)

PDB for HMDB0042024 (Tectorigenin)

3D PDB for HMDB0042024 (Tectorigenin)

SMILES for HMDB0042024 (Tectorigenin)

INCHI for HMDB0042024 (Tectorigenin)

Structure for HMDB0042024 (Tectorigenin)

3D Structure for HMDB0042024 (Tectorigenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions