NP-MRD: Showing NP-Card for Sarothrin (NP0052939)

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Record Information

Version

2.0

Created at

2022-04-27 23:48:39 UTC

Updated at

2022-04-27 23:48:39 UTC

NP-MRD ID

NP0052939

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sarothrin

Description

5,7-Dihydroxy-2-(4-hydroxyphenyl)-3,6,8-trimethoxy-4H-chromen-4-one, also known as 5,7,4'-trihydroxy-3,6,8-trimethoxyflavone, 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, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6,8-trimethoxy-4H-chromen-4-one is considered to be a flavonoid lipid molecule. Sarothrin is found in Ambrosia grayi, Baccharis sarothroides, Encelia densifolia, Gardenia obtusifolia, Gutierrezia wrightii, Gymnosperma glutinosum and Herissantia tiubae. 5,7-Dihydroxy-2-(4-hydroxyphenyl)-3,6,8-trimethoxy-4H-chromen-4-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652308231918492D          

 26 28  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
    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
    2.8579    0.8250    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
    3.5724    1.2375    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
    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
    0.0000    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
    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
    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
    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
    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23  1  1  0  0  0  0
 23 16  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.7701   -0.5616   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500   -0.4060   -1.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215   -0.1316   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    1.1821   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495    2.2476   -1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    1.4555   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    2.7509   -0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    3.5073   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    0.3949   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211    0.5790   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -0.4000    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    0.0986    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    1.4129    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    1.8882    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    1.0847    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    1.5938    1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -0.2145    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -0.7019    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -1.7024    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274   -2.7231    0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   -3.3813    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -1.9716   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -3.1687   -0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.9229   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -1.1970   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -2.5213   -0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372   -0.9070   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350   -1.2439    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9494    0.4612    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    2.0771   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    4.0762   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    2.7517   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437    4.1516   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    2.0512    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871    2.9330    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599    1.5453    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853   -0.8725    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -1.7459    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -3.2460    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -3.0379    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727   -4.4649    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -2.7208   -1.1864 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 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  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
 25  3  1  0
 18 12  1  0
 24  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 26 42  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
M  END

  Mrv1652308231918492D          

 26 28  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
    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
    2.8579    0.8250    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
    3.5724    1.2375    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
    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
    0.0000    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
    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
    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
    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
    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23  1  1  0  0  0  0
 23 16  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052939

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-23-16-11(20)10-12(21)17(24-2)14(8-4-6-9(19)7-5-8)26-15(10)18(25-3)13(16)22/h4-7,19-20,22H,1-3H3

> <INCHI_KEY>
KHZSFBNUQVEEQR-UHFFFAOYSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.318

> <EXACT_MASS>
360.084517475

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26701491124431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6,8-trimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.2573496436666662

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.406534675142161

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.438699157360928

> <JCHEM_PKA_STRONGEST_BASIC>
-4.46134899421373

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
92.5589

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sarothrin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-19         0                                  
HETATM    1  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   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       4.001   3.850   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       5.335   4.620   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   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       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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002   4.620   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       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    4    5   14                                                  
CONECT    9    6    7   19                                                  
CONECT   10   11   12   15                                                  
CONECT   11   10   16   20                                                  
CONECT   12   10   17   21                                                  
CONECT   13   16   18   22                                                  
CONECT   14    8   17   26                                                  
CONECT   15   10   18   26                                                  
CONECT   16   11   13   23                                                  
CONECT   17   12   14   24                                                  
CONECT   18   13   15   25                                                  
CONECT   19    9                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23    1   16                                                       
CONECT   24    2   17                                                       
CONECT   25    3   18                                                       
CONECT   26   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
5,7,4'-Trihydroxy-3,6,8-trimethoxyflavone	MeSH

Chemical Formula

C₁₈H₁₆O₈

Average Mass

360.3180 Da

Monoisotopic Mass

360.08452 Da

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6,8-trimethoxy-4H-chromen-4-one

Traditional Name

sarothrin

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H16O8/c1-23-16-11(20)10-12(21)17(24-2)14(8-4-6-9(19)7-5-8)26-15(10)18(25-3)13(16)22/h4-7,19-20,22H,1-3H3

InChI Key

KHZSFBNUQVEEQR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ambrosia grayi	Plant	KNApSAcK
Baccharis sarothroides	Plant	KNApSAcK
Encelia densifolia	Plant	KNApSAcK
Gardenia obtusifolia	LOTUS Database	35616633
Gutierrezia wrightii	Plant	KNApSAcK
Gymnosperma glutinosum	Plant	KNApSAcK
Herissantia tiubae	LOTUS Database	35616633

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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113309 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.82	ALOGPS
logP	2.26	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.56 m³·mol⁻¹	ChemAxon
Polarizability	35.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0137995

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB093027

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5386960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sarothrin (NP0052939)

MOL for NP0052939 (Sarothrin)

3D MOL for NP0052939 (Sarothrin)

3D SDF for NP0052939 (Sarothrin)

3D-SDF for NP0052939 (Sarothrin)

PDB for NP0052939 (Sarothrin)

3D PDB for NP0052939 (Sarothrin)

SMILES for NP0052939 (Sarothrin)

INCHI for NP0052939 (Sarothrin)

Structure for NP0052939 (Sarothrin)

3D Structure for NP0052939 (Sarothrin)