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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:29 UTC

Update Date

2022-03-07 02:52:39 UTC

HMDB ID

HMDB0030696

Secondary Accession Numbers

HMDB30696

Metabolite Identification

Common Name

Demethoxysudachitin

Description

Demethoxysudachitin belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, demethoxysudachitin is considered to be a flavonoid. Based on a literature review a small amount of articles have been published on Demethoxysudachitin.

Structure

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

HMDB0030696
     RDKit          3D
Demethoxysudachitin
 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.7102   -0.5282   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -0.1709    0.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471   -0.0000    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    1.1622    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    2.2936    0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    1.2319    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202    2.4485   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    3.3223    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672    0.1391    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    0.2763    0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -0.7242    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -0.4989    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    0.7730   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    0.9978   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777   -0.0076   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201    0.2811   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -1.2598   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -1.4925    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -1.9299    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271   -2.1315    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -3.2518    1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -1.0689    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -1.1520    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -2.3272    1.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019    0.1449   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7957   -0.3571   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4850   -1.5853   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    2.2614    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    3.3752    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    4.3276    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773    2.9294    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    1.5545   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    1.9849   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -0.4712   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8337   -2.0592    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238   -2.4997    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -2.7909    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021   -3.1965    1.2131 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  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 22  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 24 38  1  0
M  END


  Mrv0541 05061305262D          

 24 26  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -2.8579    2.4750    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
   -1.4289    0.0000    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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  1  1  0  0  0  0
 22 16  1  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030696

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3

> <INCHI_KEY>
SYGUVOLSUJYPPS-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.2889

> <EXACT_MASS>
330.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.43914689644968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.391346602333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.714840238670135

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.625585686093759

> <JCHEM_PKA_STRONGEST_BASIC>
-4.24048559951989

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
85.8403

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmethoxysudachitin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030696
     RDKit          3D
Demethoxysudachitin
 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.7102   -0.5282   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -0.1709    0.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471   -0.0000    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    1.1622    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    2.2936    0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    1.2319    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202    2.4485   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    3.3223    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672    0.1391    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    0.2763    0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -0.7242    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -0.4989    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    0.7730   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    0.9978   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777   -0.0076   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201    0.2811   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -1.2598   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -1.4925    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -1.9299    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271   -2.1315    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -3.2518    1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -1.0689    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -1.1520    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -2.3272    1.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019    0.1449   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7957   -0.3571   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4850   -1.5853   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    2.2614    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    3.3752    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    4.3276    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773    2.9294    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    1.5545   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    1.9849   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -0.4712   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8337   -2.0592    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238   -2.4997    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -2.7909    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021   -3.1965    1.2131 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  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 22  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 24 38  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7   10   11                                                       
CONECT    8    3    4   11                                                  
CONECT    9    5    6   18                                                  
CONECT   10    7   12   19                                                  
CONECT   11    7    8   24                                                  
CONECT   12   10   13   15                                                  
CONECT   13   12   16   20                                                  
CONECT   14   16   17   21                                                  
CONECT   15   12   17   24                                                  
CONECT   16   13   14   22                                                  
CONECT   17   14   15   23                                                  
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22    1   16                                                       
CONECT   23    2   17                                                       
CONECT   24   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0030696
HETATM    1  C1  UNL     1      -5.710  -0.528  -0.398  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.918  -0.171   0.711  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.547  -0.000   0.536  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.958   1.162   0.212  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.769   2.294   0.033  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.595   1.232   0.061  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.020   2.449  -0.275  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.618   3.322   0.750  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.767   0.139   0.229  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.542   0.276   0.068  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.391  -0.724   0.212  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.816  -0.499   0.020  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.294   0.773  -0.319  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.642   0.998  -0.504  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.578  -0.008  -0.367  1.00  0.00           C  
HETATM   16  O5  UNL     1       6.920   0.281  -0.566  1.00  0.00           O  
HETATM   17  C12 UNL     1       5.117  -1.260  -0.035  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.748  -1.493   0.154  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.832  -1.930   0.543  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.527  -2.132   0.724  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.952  -3.252   1.023  1.00  0.00           O  
HETATM   22  C16 UNL     1      -1.368  -1.069   0.564  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.744  -1.152   0.720  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.354  -2.327   1.049  1.00  0.00           O  
HETATM   25  H1  UNL     1      -5.402   0.145  -1.235  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.796  -0.357  -0.179  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.485  -1.585  -0.630  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.759   2.261   0.139  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.494   3.375   0.726  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.088   4.328   0.610  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.877   2.929   1.770  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.574   1.555  -0.426  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.986   1.985  -0.764  1.00  0.00           H  
HETATM   34  H10 UNL     1       7.599  -0.471  -0.461  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.834  -2.059   0.077  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.424  -2.500   0.417  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.466  -2.791   0.678  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.002  -3.197   1.213  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5    6
CONECT    5   28
CONECT    6    7    9    9
CONECT    7    8
CONECT    8   29   30   31
CONECT    9   10   22
CONECT   10   11
CONECT   11   12   19   19
CONECT   12   13   13   18
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16   17
CONECT   16   34
CONECT   17   18   18   35
CONECT   18   36
CONECT   19   20   37
CONECT   20   21   21   22
CONECT   22   23   23
CONECT   23   24
CONECT   24   38
END

HMDB0030696
     RDKit          3D
Demethoxysudachitin
 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.7102   -0.5282   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -0.1709    0.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471   -0.0000    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    1.1622    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    2.2936    0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    1.2319    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202    2.4485   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    3.3223    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672    0.1391    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    0.2763    0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -0.7242    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -0.4989    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    0.7730   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    0.9978   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777   -0.0076   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201    0.2811   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -1.2598   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -1.4925    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -1.9299    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271   -2.1315    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -3.2518    1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -1.0689    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -1.1520    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -2.3272    1.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019    0.1449   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7957   -0.3571   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4850   -1.5853   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    2.2614    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    3.3752    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    4.3276    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773    2.9294    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    1.5545   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    1.9849   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -0.4712   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8337   -2.0592    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238   -2.4997    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -2.7909    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021   -3.1965    1.2131 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  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 22  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 24 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-Demethoxysudachitin	HMDB
4',5,7-Trihydroxy-6,8-dimethoxyflavone	HMDB
5,7,4'-Trihydroxy-6,8-dimethoxyflavone	HMDB
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one	HMDB
Desmethoxysudachin	HMDB
Desmethoxysudachitin	HMDB
Demethoxysudachitin	MeSH

Chemical Formula

C₁₇H₁₄O₇

Average Molecular Weight

330.2889

Monoisotopic Molecular Weight

330.073952802

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-4H-chromen-4-one

Traditional Name

desmethoxysudachitin

CAS Registry Number

4323-80-2

SMILES

COC1=C(O)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3

InChI Key

SYGUVOLSUJYPPS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

6-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
7-hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111444 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030696)

Cellular substructure

Membrane (HMDB: HMDB0030696)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030696)

Source

Endogenous

Endogenous (HMDB: HMDB0030696)

Plant

Plant (HMDB: HMDB0030696)

Exogenous

Food

Food (HMDB: HMDB0030696)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	277 - 279 °C	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	0.07 g/L	ALOGPS
logP	3	ALOGPS
logP	2.39	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.63	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.84 m³·mol⁻¹	ChemAxon
Polarizability	32.44 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]+	178.934	31661259
DarkChem	[M-H]-	178.693	31661259
DeepCCS	[M+H]+	180.332	30932474
DeepCCS	[M-H]-	177.9	30932474
DeepCCS	[M-2H]-	212.266	30932474
DeepCCS	[M+Na]+	187.556	30932474
AllCCS	[M+H]+	175.8	32859911
AllCCS	[M+H-H2O]+	172.3	32859911
AllCCS	[M+NH4]+	179.0	32859911
AllCCS	[M+Na]+	179.9	32859911
AllCCS	[M-H]-	176.0	32859911
AllCCS	[M+Na-2H]-	175.4	32859911
AllCCS	[M+HCOO]-	174.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Demethoxysudachitin	COC1=C(O)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1	5047.8	Standard polar	33892256
Demethoxysudachitin	COC1=C(O)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1	3181.5	Standard non polar	33892256
Demethoxysudachitin	COC1=C(O)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1	3288.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Demethoxysudachitin,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)C(OC)=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	3226.0	Semi standard non polar	33892256
Demethoxysudachitin,1TMS,isomer #2	COC1=C(O)C(OC)=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O[Si](C)(C)C	3216.3	Semi standard non polar	33892256
Demethoxysudachitin,1TMS,isomer #3	COC1=C(O)C(OC)=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC(=O)C2=C1O	3300.5	Semi standard non polar	33892256
Demethoxysudachitin,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C(OC)=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC(=O)C2=C1O	3254.5	Semi standard non polar	33892256
Demethoxysudachitin,2TMS,isomer #2	COC1=C(O[Si](C)(C)C)C(OC)=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O[Si](C)(C)C	3166.6	Semi standard non polar	33892256
Demethoxysudachitin,2TMS,isomer #3	COC1=C(O)C(OC)=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC(=O)C2=C1O[Si](C)(C)C	3269.9	Semi standard non polar	33892256
Demethoxysudachitin,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C(OC)=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC(=O)C2=C1O[Si](C)(C)C	3188.6	Semi standard non polar	33892256
Demethoxysudachitin,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O	3455.4	Semi standard non polar	33892256
Demethoxysudachitin,1TBDMS,isomer #2	COC1=C(O)C(OC)=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3448.0	Semi standard non polar	33892256
Demethoxysudachitin,1TBDMS,isomer #3	COC1=C(O)C(OC)=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC(=O)C2=C1O	3512.3	Semi standard non polar	33892256
Demethoxysudachitin,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC(=O)C2=C1O	3711.8	Semi standard non polar	33892256
Demethoxysudachitin,2TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3634.1	Semi standard non polar	33892256
Demethoxysudachitin,2TBDMS,isomer #3	COC1=C(O)C(OC)=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3737.3	Semi standard non polar	33892256
Demethoxysudachitin,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3874.0	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 - Demethoxysudachitin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0i0r-0349000000-8581ef7af5a6a1fc0ce3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethoxysudachitin GC-MS (3 TMS) - 70eV, Positive	splash10-0089-2551890000-cb033fdc2109feba8f7c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethoxysudachitin 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 - Demethoxysudachitin 10V, Positive-QTOF	splash10-001i-0009000000-5b2902b72dbad50756ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxysudachitin 20V, Positive-QTOF	splash10-001i-0009000000-e4b320ed4f494e995b44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxysudachitin 40V, Positive-QTOF	splash10-07br-2593000000-04b96347b40d30241c53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxysudachitin 10V, Negative-QTOF	splash10-004i-0009000000-5b0fe8ec327666bcac17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxysudachitin 20V, Negative-QTOF	splash10-004i-0019000000-74782afd4658f0bc8f6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxysudachitin 40V, Negative-QTOF	splash10-0904-1493000000-5f561bfc853d122a8a04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxysudachitin 10V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxysudachitin 20V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxysudachitin 40V, Positive-QTOF	splash10-03yi-0395000000-3a02dc8d7759e126d7fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxysudachitin 10V, Negative-QTOF	splash10-004i-0009000000-d315adca089d9b20a5b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxysudachitin 20V, Negative-QTOF	splash10-004i-0009000000-5c0a50817e8fc7afe4ac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethoxysudachitin 40V, Negative-QTOF	splash10-0bt9-0942000000-244b62418fd738a44f22	2021-09-23	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

FDB002617

KNApSAcK ID

C00003876

Chemspider ID

2340994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3083845

PDB ID

Not Available

ChEBI ID

589714

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Demethoxysudachitin (HMDB0030696)

MOL for HMDB0030696 (Demethoxysudachitin)

3D MOL for HMDB0030696 (Demethoxysudachitin)

3D SDF for HMDB0030696 (Demethoxysudachitin)

3D-SDF for HMDB0030696 (Demethoxysudachitin)

PDB for HMDB0030696 (Demethoxysudachitin)

3D PDB for HMDB0030696 (Demethoxysudachitin)

SMILES for HMDB0030696 (Demethoxysudachitin)

INCHI for HMDB0030696 (Demethoxysudachitin)

Structure for HMDB0030696 (Demethoxysudachitin)

3D Structure for HMDB0030696 (Demethoxysudachitin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra