NP-MRD: Showing NP-Card for Ternatin (NP0044783)

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Record Information

Version

2.0

Created at

2022-02-24 21:16:02 UTC

Updated at

2026-02-13 16:01:29 UTC

NP-MRD ID

NP0044783

Natural Product DOI

https://doi.org/10.57994/6692

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ternatin

Description

Ternatin 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, ternatin is considered to be a flavonoid lipid molecule. Ternatin is a mushroom heptapeptide that suppresses hyperglycemia in vivo. Ternatin is found in Begonia glabra , Boronia coerulescens, Calceolaria tenella, Didymocladium ternatum, Egletes viscosa, Euodia madagascariensis, Euodia viticina, Evodia madagascariensis, Fagonia boveana, Fagonia bruguieri , Larrea tridentata , Melicope elleryana, Melicope madagascariensis, Melicope simplex, Melicope ternata , Polygonum viscosum and Sceptridium ternatum. Ternatin was first documented in 1998 (Ferracin, et al.). Ternatin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310051702172D          

 27 29  0  0  0  0            999 V2000
    3.5724    3.7125    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
    0.0000    2.4750    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
    2.8579    0.8250    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
    2.1434    2.0625    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
    2.8579    2.4750    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
   -0.7145    1.2375    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
    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
    2.8579    3.3000    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
   -0.7145    2.0625    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24  2  1  0  0  0  0
 24 13  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.3103    1.0484   -2.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    2.4315   -2.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    2.8037   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    1.8853   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    2.2431   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    1.1899    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -0.0481    0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -1.1075    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -2.3201    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -2.3377   -0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -2.5530   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -3.4394    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -4.6811    1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -5.8574    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -3.3847    2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -2.1625    2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -2.1268    3.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -1.0543    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.1754    1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083    0.3824    2.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584    1.2651    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    2.5025    1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    2.7913    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    3.5809   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    4.5337   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167    4.1523   -1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    5.0636   -2.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    0.5591   -3.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    0.9821   -3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    0.5394   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    0.8230   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -2.5860   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -3.4484   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -1.6591   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -5.7282    2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -6.1649    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -6.6803    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -4.2674    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -1.4723    3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    3.8409    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    2.6677    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412    2.0818   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    3.9240    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    5.5636   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    6.0485   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 26  2  0
 26 27  1  0
 26 25  1  0
 25 24  2  0
 24  5  1  0
  5  4  2  0
  5  6  1  0
  6 21  2  0
 21 22  1  0
 22 23  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 18  8  2  0
  8  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
  4  3  1  0
  7  6  1  0
 16 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 27 45  1  0
 25 44  1  0
 24 43  1  0
  4 31  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
M  END


  Mrv1652310051702172D          

 27 29  0  0  0  0            999 V2000
    3.5724    3.7125    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
    0.0000    2.4750    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
    2.8579    0.8250    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
    2.1434    2.0625    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
    2.8579    2.4750    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
   -0.7145    1.2375    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
    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
    2.8579    3.3000    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
   -0.7145    2.0625    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24  2  1  0  0  0  0
 24 13  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044783

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C(OC)=C(OC)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-23-12-7-9(5-6-10(12)20)16-19(26-4)15(22)14-11(21)8-13(24-2)17(25-3)18(14)27-16/h5-8,20-21H,1-4H3

> <INCHI_KEY>
DGUWNYKZOJRCQQ-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.345

> <EXACT_MASS>
374.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.29651312689058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.4032436996666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.04306390727157

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.645597472185848

> <JCHEM_PKA_STRONGEST_BASIC>
-4.31662698153974

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
97.04119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ternatin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-OCT-17         0                                  
HETATM    1  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   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   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   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       5.335   4.620   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002   4.620   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       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001   2.310   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       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   27  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   26                                                            
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    9   12                                                       
CONECT    8   11   13                                                       
CONECT    9    5    7   16                                                  
CONECT   10    6   12   20                                                  
CONECT   11    8   14   21                                                  
CONECT   12    7   10   23                                                  
CONECT   13    8   17   24                                                  
CONECT   14   11   15   18                                                  
CONECT   15   14   19   22                                                  
CONECT   16    9   19   27                                                  
CONECT   17   13   18   25                                                  
CONECT   18   14   17   27                                                  
CONECT   19   15   16   26                                                  
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   15                                                            
CONECT   23    1   12                                                       
CONECT   24    2   13                                                       
CONECT   25    3   17                                                       
CONECT   26    4   19                                                       
CONECT   27   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
4',5-Dihydroxy-3,3',7,8-tetramethoxy-flavone	MeSH
4',5-Dihydroxy-3,3',7,8-tetramethoxyflavone	MeSH
Ternatin (flavonoid)	MeSH

Chemical Formula

C₁₉H₁₈O₈

Average Mass

374.3450 Da

Monoisotopic Mass

374.10017 Da

IUPAC Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxy-4H-chromen-4-one

Traditional Name

ternatin

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C(OC)=C(OC)C=C2O

InChI Identifier

InChI=1S/C19H18O8/c1-23-12-7-9(5-6-10(12)20)16-19(26-4)15(22)14-11(21)8-13(24-2)17(25-3)18(14)27-16/h5-8,20-21H,1-4H3

InChI Key

DGUWNYKZOJRCQQ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-13	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Begonia glabra	Plant	KNApSAcK
Boronia coerulescens	Plant	KNApSAcK
Calceolaria tenella	Plant	KNApSAcK
Didymocladium ternatum	-	KNApSAcK
Egletes viscosa	Plant	KNApSAcK
Euodia madagascariensis	Plant	KNApSAcK
Euodia viticina	Plant	KNApSAcK
Evodia madagascariensis	Plant	KNApSAcK
Fagonia boveana	LOTUS Database	35616633
Fagonia bruguieri	Plant	KNApSAcK
Larrea tridentata	Plant	KNApSAcK
Melicope elleryana	Plant	KNApSAcK
Melicope madagascariensis	LOTUS Database	35616633
Melicope simplex	Plant	KNApSAcK
Melicope ternata	Plant	KNApSAcK
Murraya paniculata		Not Available
Persicaria viscosa	Plant	KNApSAcK
Sceptridium ternatum	-	KNApSAcK

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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113247 )
a flavone (CPD-7954 )

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	2.66	ALOGPS
logP	2.4	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.65	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.04 m³·mol⁻¹	ChemAxon
Polarizability	37.3 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

HMDB0145696

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ternatin heptapeptide

METLIN ID

Not Available

PubChem Compound

5459184

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

R. Ferracin, M. F. D. Silva, P. C. Vieira (1998). R. Ferracin, M. F. D. Silva, P. C. Vieira. Flavonoids from the fruits of Murraya paniculata. Phytochemistry 47(3), February 1998, Pages 393-396. DOI:10.1016/S0031-9422(97)00598-0. Phytochemistry.
DOI: 10.1016/s0031-9422(97)00598-0

Showing NP-Card for Ternatin (NP0044783)

MOL for NP0044783 (Ternatin)

3D MOL for NP0044783 (Ternatin)

3D SDF for NP0044783 (Ternatin)

3D-SDF for NP0044783 (Ternatin)

PDB for NP0044783 (Ternatin)

3D PDB for NP0044783 (Ternatin)

SMILES for NP0044783 (Ternatin)

INCHI for NP0044783 (Ternatin)

Structure for NP0044783 (Ternatin)

3D Structure for NP0044783 (Ternatin)