NP-MRD: Showing NP-Card for Trisjuglone (NP0045944)

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Record Information

Version

2.0

Created at

2022-03-17 19:45:48 UTC

Updated at

2022-03-17 19:45:48 UTC

NP-MRD ID

NP0045944

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trisjuglone

Description

Swertiajaponin, also known as leucanthoside, belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Swertiajaponin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Swertiajaponin has been detected, but not quantified in, green vegetables and nuts. Trisjuglone is found in Pterocarya rhoifolia. This could make swertiajaponin a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305212D          

 39 45  0  0  0  0            999 V2000
    9.3474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 12  2  0  0  0  0
 18 15  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  2  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  1  0  0  0  0
 26 20  1  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29 17  1  0  0  0  0
 29 23  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  2  0  0  0  0
 36 27  2  0  0  0  0
 37 28  2  0  0  0  0
 38 29  2  0  0  0  0
 39 30  2  0  0  0  0
M  END


  Mrv0541 05061305212D          

 39 45  0  0  0  0            999 V2000
    9.3474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 12  2  0  0  0  0
 18 15  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  2  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  1  0  0  0  0
 26 20  1  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29 17  1  0  0  0  0
 29 23  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  2  0  0  0  0
 36 27  2  0  0  0  0
 37 28  2  0  0  0  0
 38 29  2  0  0  0  0
 39 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0045944

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=CC2=C1C(=O)C1=C(C2=O)C2=C(C(=O)C3=C(C(O)=CC=C3)C2=O)C2=C1C(=O)C1=C(C(O)=CC=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H12O9/c31-13-7-1-4-10-16(13)28(37)22-19(25(10)34)23-21(27(36)11-5-2-8-14(32)17(11)29(23)38)24-20(22)26(35)12-6-3-9-15(33)18(12)30(24)39/h1-9,31-33H

> <INCHI_KEY>
DNGCQXLPUZWYNB-UHFFFAOYSA-N

> <FORMULA>
C30H12O9

> <MOLECULAR_WEIGHT>
516.4109

> <EXACT_MASS>
516.048131982

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
51.0064202280967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,15,25-trihydroxyheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-3,10,13,20,23,30-hexone

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
-0.7455796410260278

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.3211490352532165

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4406956712199923

> <JCHEM_PKA_STRONGEST_BASIC>
5.788962500251798

> <JCHEM_POLAR_SURFACE_AREA>
163.10999999999996

> <JCHEM_REFRACTIVITY>
137.2797

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,15,25-trihydroxyheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-3,10,13,20,23,30-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

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      17.448   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -8.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.898   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.678  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.748  -7.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.438   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.678   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.058  -8.566   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.128   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.138  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.518  -5.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.138   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.828  -7.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.368   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.058  -5.898   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.438  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.828  -1.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.518  -3.231   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.058  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.058  -3.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.748  -1.897   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.368  -1.897   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.748   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.748  -4.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.828   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.828  -4.565   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.208  -1.897   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.368   3.437   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.368  -7.232   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.128  -1.897   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.138  -3.231   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.518   2.104   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.208  -4.565   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.058   2.104   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.368  -4.565   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.438  -3.231   0.000  0.00  0.00           O+0
CONECT    1    4    7                                                       
CONECT    2    5    8                                                       
CONECT    3    6    9                                                       
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    3   12                                                       
CONECT    7    1   13                                                       
CONECT    8    2   14                                                       
CONECT    9    3   15                                                       
CONECT   10    4   16   25                                                  
CONECT   11    5   17   27                                                  
CONECT   12    6   18   26                                                  
CONECT   13    7   16   31                                                  
CONECT   14    8   17   32                                                  
CONECT   15    9   18   33                                                  
CONECT   16   10   13   28                                                  
CONECT   17   11   14   29                                                  
CONECT   18   12   15   30                                                  
CONECT   19   22   23   25                                                  
CONECT   20   22   24   26                                                  
CONECT   21   23   24   27                                                  
CONECT   22   19   20   28                                                  
CONECT   23   19   21   29                                                  
CONECT   24   20   21   30                                                  
CONECT   25   10   19   34                                                  
CONECT   26   12   20   35                                                  
CONECT   27   11   21   36                                                  
CONECT   28   16   22   37                                                  
CONECT   29   17   23   38                                                  
CONECT   30   18   24   39                                                  
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
CONECT   36   27                                                            
CONECT   37   28                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

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Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-6-b-D-glucopyranosyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one, 9ci	HMDB
6-beta-D-Glucopyranosyl-3',4',5-trihydroxy-7-methoxyflavone	HMDB
Isoorientin 7-methyl ether	HMDB
Leucanthoside	HMDB
1,7,13-Trihydroxy-5,6,11,12,17,18-trinaphthylenehexone, 9ci	HMDB
Cyclotrijuglone	HMDB

Chemical Formula

C₃₀H₁₂O₉

Average Mass

516.4109 Da

Monoisotopic Mass

516.04813 Da

IUPAC Name

5,15,25-trihydroxyheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-3,10,13,20,23,30-hexone

Traditional Name

5,15,25-trihydroxyheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-3,10,13,20,23,30-hexone

CAS Registry Number

50838-55-6

SMILES

OC1=CC=CC2=C1C(=O)C1=C(C2=O)C2=C(C(=O)C3=C(C(O)=CC=C3)C2=O)C2=C1C(=O)C1=C(C(O)=CC=C1)C2=O

InChI Identifier

InChI=1S/C30H12O9/c31-13-7-1-4-10-16(13)28(37)22-19(25(10)34)23-21(27(36)11-5-2-8-14(32)17(11)29(23)38)24-20(22)26(35)12-6-3-9-15(33)18(12)30(24)39/h1-9,31-33H

InChI Key

DNGCQXLPUZWYNB-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
Juglans regia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pterocarya rhoifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
C-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Anisole
Catechol
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.18	ALOGPS
logP	-0.75	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.44	ChemAxon
pKa (Strongest Basic)	5.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	163.11 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	137.28 m³·mol⁻¹	ChemAxon
Polarizability	51.01 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030569

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3556303

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Trisjuglone (NP0045944)

MOL for NP0045944 (Trisjuglone)

3D MOL for NP0045944 (Trisjuglone)

3D SDF for NP0045944 (Trisjuglone)

3D-SDF for NP0045944 (Trisjuglone)

PDB for NP0045944 (Trisjuglone)

3D PDB for NP0045944 (Trisjuglone)

SMILES for NP0045944 (Trisjuglone)

INCHI for NP0045944 (Trisjuglone)

Structure for NP0045944 (Trisjuglone)

3D Structure for NP0045944 (Trisjuglone)