NP-MRD: Showing NP-Card for Pebrellin (NP0045410)

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Record Information

Version

2.0

Created at

2022-03-17 19:19:29 UTC

Updated at

2022-03-17 19:19:29 UTC

NP-MRD ID

NP0045410

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pebrellin

Description

Pebrellin 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, pebrellin is considered to be a flavonoid lipid molecule. Pebrellin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Pebrellin is found, on average, in the highest concentration within peppermints. Pebrellin has also been detected, but not quantified in, a few different foods, such as herbs and spices, pot marjorams, and spearmints. Pebrellin is found in Mentha aquatica, Mentha piperita, Micromeria albanica, Origanum calcaratum, Origanum dictamnus , Origanum floribundum, Origanum majorana , Origanum microphyllum, Origanum syriacum , Origanum vulgare subsp. Glandulosum , Origanum vulgare subsp. Hirtum , Satureja salzmannii, Thymus membranaceus and Thymus piperella . This could make pebrellin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241207412D          

 27 29  0  0  0  0            999 V2000
   -3.9299   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.6884    2.9047   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300    1.5398   -0.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    0.9644   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    1.7204   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    1.1378   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -0.2130   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -0.7397   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -2.0500    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -2.5361    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -3.7329    0.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   -1.6500    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -2.0649    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -3.3403    0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552   -1.0735    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776   -1.4835    0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    0.2205   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568    1.1274   -0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924    1.9233    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.6129   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    1.9208   -0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    2.2759   -1.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -0.3412   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    0.0665   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -0.9389   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -0.3669   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3224   -1.1404   -0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -2.5267    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346    3.1773   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6985    3.1395   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5099    3.4922   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    2.7632   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    1.7472   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -2.7181    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -4.1684    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139   -2.4273    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748    1.7733    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    1.6091    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326    3.0015    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    1.3486   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354    2.8622   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    2.7962   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.9787    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668   -2.5576    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -3.1220   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037   -2.9546    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 25  2  0
 25 26  1  0
 26 27  1  0
 25 24  1  0
 24  6  2  0
  6  5  1  0
  5  4  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 22  2  0
 22 23  1  0
 22 19  1  0
 19 20  1  0
 20 21  1  0
 19 16  2  0
 16 17  1  0
 17 18  1  0
 16 14  1  0
 14 15  1  0
 14 12  2  0
 12 13  1  0
  4  3  1  0
 23  7  1  0
 12 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
 24 42  1  0
  5 32  1  0
  4 31  1  0
  8 33  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 15 35  1  0
 13 34  1  0
M  END


  Mrv0541 02241207412D          

 27 29  0  0  0  0            999 V2000
   -3.9299   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045410

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
AREVFHPDZQHBHI-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.3414

> <EXACT_MASS>
374.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68737409420012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.3795693926666672

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.634065243886393

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.237117892356515

> <JCHEM_PKA_STRONGEST_BASIC>
-4.302905520340471

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
96.7858

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pebrellin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.336  -1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.004  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.669  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.002  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.334  -3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.667   4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.667   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.667   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.667   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.667   0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.000   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.000   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.334   3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.334   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.666  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.334  -1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.334   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.666   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.666   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.001   3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.001   0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.336   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14    6   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   20   22                                                       
CONECT   22   16   21   23                                                  
CONECT   23   22   24   26                                                  
CONECT   24   18   23   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
2-(3,4-Dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-1-benzopyran-4-one	HMDB
5,6-Dihydroxy-3',4',7,8-tetramethoxyflavone	HMDB
5,6-Dihydroxy-7,8,3',4'-tetramethoxyflavone	HMDB

Chemical Formula

C₁₉H₁₈O₈

Average Mass

374.3414 Da

Monoisotopic Mass

374.10017 Da

IUPAC Name

2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-chromen-4-one

Traditional Name

pebrellin

CAS Registry Number

13509-93-8

SMILES

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

InChI Identifier

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

InChI Key

AREVFHPDZQHBHI-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
Mentha aquatica	LOTUS Database	35616633
Mentha piperita	LOTUS Database	35616633
Mentha spicata	FooDB	KNAPSACK
Mentha x piperita	FooDB	KNAPSACK
Micromeria albanica	Plant	KNApSAcK
Origanum calcaratum	Plant	KNApSAcK
Origanum dictamnus	Plant	KNApSAcK
Origanum floribundum	Plant	KNApSAcK
Origanum majorana	Plant	KNApSAcK
Origanum microphyllum	Plant	KNApSAcK
Origanum onites	FooDB	KNAPSACK
Origanum syriacum	Plant	KNApSAcK
Origanum vulgare subsp. Glandulosum	Plant	KNApSAcK
Origanum vulgare subsp. Hirtum	Plant	KNApSAcK
Satureja salzmannii	Plant	KNApSAcK
Thymus membranaceus	Plant	KNApSAcK
Thymus piperella	Plant	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
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
5-hydroxyflavonoid
6-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
O-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111486 )

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	2.63	ALOGPS
logP	2.38	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.24	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	96.79 m³·mol⁻¹	ChemAxon
Polarizability	37.69 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

HMDB0029546

DrugBank ID

Not Available

Phenol Explorer Compound ID

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

632255

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pebrellin (NP0045410)

MOL for NP0045410 (Pebrellin)

3D MOL for NP0045410 (Pebrellin)

3D SDF for NP0045410 (Pebrellin)

3D-SDF for NP0045410 (Pebrellin)

PDB for NP0045410 (Pebrellin)

3D PDB for NP0045410 (Pebrellin)

SMILES for NP0045410 (Pebrellin)

INCHI for NP0045410 (Pebrellin)

Structure for NP0045410 (Pebrellin)

3D Structure for NP0045410 (Pebrellin)