NP-MRD: Showing NP-Card for Eupafolin (NP0045936)

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Record Information

Version

2.0

Created at

2022-03-17 19:45:40 UTC

Updated at

2022-03-17 19:45:40 UTC

NP-MRD ID

NP0045936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eupafolin

Description

Eupafolin, also known as nepetin, belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, eupafolin is considered to be a flavonoid lipid molecule. Eupafolin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Eupafolin is found, on average, in the highest concentration within lemon verbena. Eupafolin has also been detected, but not quantified in, a few different foods, such as common sages, rosemaries, and sesames. Eupafolin is found in Abronia latifolia, Achillea grandifolia, Achillea millefolium, Achillea nobilis, Achillea setacea, Adenothamnus validus, Ageratina tomentella, Aldama gardneri, Aloysia citrodora, Anvillea garcinii, Arctotis argentea, Arnica acaulis, Arnica chamissonis, Arnica longifolia, Arnica nevadensis, Artemisia adamsii, Artemisia argyi, Artemisia austriaca, Artemisia frigida, Artemisia lindleyana, Artemisia mongolica, Artemisia vulgaris, Asanthus solidaginifolius, Baccharis flabellata, Baccharis gaudichaudiana DC, Baccharis genistelloides, Bahiopsis lanata, Berlandiera texana, Brickellia dentata, Calanticaria greggii, Centaurea africana, Centaurea aspera, Centaurea bracteata, Centaurea bracteata Scop., Centaurea collina, Centaurea jacea, Centaurea spinosa, Centaurea sulphurea, Centaurea tougourensis, Centaurea virgata, Cheirolophus teydis, Chrysanthemum morifolium, Chrysanthemum zawadskii, Cirsium oligophyllum, Clerodendrum indicum, Digitalis schischkinii, Dimerostemma vestitum, Inula viscosa , Ericameria laricifolia, Eupatorium cannabinum, Eupatorium lindleyanum, Eupatorium perfoliatum, Ageratina altissima, Ferula aucheri, Gaillardia powellii, Geigeria burkei, Gnaphalium uliginosum, Gutierrezia sarothrae, Haplopappus schumannii, Haplopappus scrobiculatus, Hazardia squarrosa, Helianthus angustifolius, Helianthus annuus, Isodon henryi, Kalanchoe laciniata, Lantana fucata , Lantana montevidensis, Layia hieracioides, Leiothrix curvifolia, Leucocyclus formosus, Lippia nodiflora , Mikania cordata, Mikania guaco, Nepeta hindostana , Paronychia argentea, Pedalium murex, Inula montana, Phoebanthus grandiflorus, Salvia fruticosa, Salvia pinnata, Salvia plebeia, Salvia tomentosa, Santolina chamaecyparissus, Schoenia cassiniana, Scutellaria ovata, Staehelina dubia, Stizolophus coronopifolius, Tanacetum densum, Tanacetum parthenium, Tarchonanthus camphoratus, Tithonia diversifolia , Viguiera gardneri, Dendroviguiera sphaerocephala, Wilbrandia ebracteata, Wyethia helenioides and Agnorhiza reticulata. This could make eupafolin a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310051713332D          

 23 25  0  0  0  0            999 V2000
    3.5724    2.0625    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3

> <INCHI_KEY>
FHHSEFRSDKWJKJ-UHFFFAOYSA-N

> <FORMULA>
C16H12O7

> <MOLECULAR_WEIGHT>
316.2623

> <EXACT_MASS>
316.058302738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.79596698715453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.2454525463333335

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.402560797277445

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0905264196361575

> <JCHEM_PKA_STRONGEST_BASIC>
-4.811468577943615

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
81.358

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nepetin

> <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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2    3    7                                                       
CONECT    3    2    8                                                       
CONECT    4    7    9                                                       
CONECT    5   10   12                                                       
CONECT    6   11   13                                                       
CONECT    7    2    4   12                                                  
CONECT    8    3    9   17                                                  
CONECT    9    4    8   18                                                  
CONECT   10    5   14   19                                                  
CONECT   11    6   16   20                                                  
CONECT   12    5    7   23                                                  
CONECT   13    6   14   23                                                  
CONECT   14   10   13   15                                                  
CONECT   15   14   16   21                                                  
CONECT   16   11   15   22                                                  
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   15                                                            
CONECT   22    1   16                                                       
CONECT   23   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
Nepetin	MeSH
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one	MeSH
6-Methoxy 5	ChEMBL
73'4'-Tetrahydroxyflavone	ChEMBL
6-Methoxyluteolin	ChEMBL
Pedaltin	ChEMBL

Chemical Formula

C₁₆H₁₂O₇

Average Mass

316.2623 Da

Monoisotopic Mass

316.05830 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one

Traditional Name

nepetin

CAS Registry Number

520-11-6

SMILES

COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3

InChI Key

FHHSEFRSDKWJKJ-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
Abronia latifolia	LOTUS Database	35616633
Achillea grandifolia	LOTUS Database	35616633
Achillea millefolium	LOTUS Database	35616633
Achillea nobilis	LOTUS Database	35616633
Achillea setacea	LOTUS Database	35616633
Adenothamnus validus	LOTUS Database	35616633
Ageratina tomentella	LOTUS Database	35616633
Aldama gardneri	LOTUS Database	35616633
Aloysia citrodora	LOTUS Database	35616633
Aloysia triphylla	FooDB	PHENOL EXPLORER
Anvillea garcinii	LOTUS Database	35616633
Arctotis argentea	LOTUS Database	35616633
Arnica acaulis	LOTUS Database	35616633
Arnica chamissonis	LOTUS Database	35616633
Arnica longifolia	LOTUS Database	35616633
Arnica nevadensis	LOTUS Database	35616633
Artemisia adamsii	LOTUS Database	35616633
Artemisia argyi	LOTUS Database	35616633
Artemisia austriaca	LOTUS Database	35616633
Artemisia frigida	LOTUS Database	35616633
Artemisia lindleyana	LOTUS Database	35616633
Artemisia mongolica	LOTUS Database	35616633
Artemisia vulgaris	LOTUS Database	35616633
Asanthus solidaginifolius	LOTUS Database	35616633
Baccharis flabellata	LOTUS Database	35616633
Baccharis gaudichaudiana DC	Plant	KNApSAcK
Baccharis genistelloides	LOTUS Database	35616633
Bahiopsis lanata	LOTUS Database	35616633
Berlandiera texana	LOTUS Database	35616633
Brickellia dentata	Plant	KNApSAcK
Calanticaria greggii	LOTUS Database	35616633
Centaurea africana	LOTUS Database	35616633
Centaurea aspera	LOTUS Database	35616633
Centaurea bracteata	LOTUS Database	35616633
Centaurea bracteata Scop.	Plant	KNApSAcK
Centaurea collina	LOTUS Database	35616633
Centaurea jacea	LOTUS Database	35616633
Centaurea spinosa	LOTUS Database	35616633
Centaurea sulphurea	LOTUS Database	35616633
Centaurea tougourensis	LOTUS Database	35616633
Centaurea virgata	LOTUS Database	35616633
Cheirolophus teydis	LOTUS Database	35616633
Chrysanthemum morifolium	LOTUS Database	35616633
Chrysanthemum zawadskii	LOTUS Database	35616633
Cirsium oligophyllum	Plant	KNApSAcK
Clerodendrum indicum	LOTUS Database	35616633
Digitalis schischkinii	Plant	KNApSAcK
Dimerostemma vestitum	LOTUS Database	35616633
Dittrichia viscosa	Plant	KNApSAcK
Ericameria laricifolia	LOTUS Database	35616633
Eupatorium cannabinum	LOTUS Database	35616633
Eupatorium lindleyanum	LOTUS Database	35616633
Eupatorium perfoliatum	LOTUS Database	35616633
Eupatorium rugosum	LOTUS Database	35616633
Ferula aucheri	LOTUS Database	35616633
Gaillardia powellii	LOTUS Database	35616633
Geigeria burkei	LOTUS Database	35616633
Gnaphalium uliginosum	LOTUS Database	35616633
Gutierrezia sarothrae	LOTUS Database	35616633
Haplopappus schumannii	LOTUS Database	35616633
Haplopappus scrobiculatus	Plant	KNApSAcK
Hazardia squarrosa	LOTUS Database	35616633
Helianthus angustifolius	LOTUS Database	35616633
Helianthus annuus	LOTUS Database	35616633
Isodon henryi	LOTUS Database	35616633
Kalanchoe laciniata	LOTUS Database	35616633
Lantana fucata	Plant	KNApSAcK
Lantana montevidensis	LOTUS Database	35616633
Layia hieracioides	LOTUS Database	35616633
Leiothrix curvifolia	LOTUS Database	35616633
Leucocyclus formosus	LOTUS Database	35616633
Lippia nodiflora	Plant	KNApSAcK
Mikania cordata	LOTUS Database	35616633
Mikania guaco	LOTUS Database	35616633
Nepeta hindostana	Plant	KNApSAcK
Paronychia argentea	LOTUS Database	35616633
Pedalium murex	LOTUS Database	35616633
Pentanema montanum	LOTUS Database	35616633
Phoebanthus grandiflorus	LOTUS Database	35616633
Salvia fruticosa	LOTUS Database	35616633
Salvia officinalis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Salvia pinnata	LOTUS Database	35616633
Salvia plebeia	LOTUS Database	35616633
Salvia rosmarinus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Salvia tomentosa	LOTUS Database	35616633
Santolina chamaecyparissus	LOTUS Database	35616633
Schoenia cassiniana	LOTUS Database	35616633
Scutellaria ovata	LOTUS Database	35616633
Sesamum indicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Staehelina dubia	Plant	KNApSAcK
Stizolophus coronopifolius	LOTUS Database	35616633
Tanacetum densum	LOTUS Database	35616633
Tanacetum parthenium	LOTUS Database	35616633
Tarchonanthus camphoratus	LOTUS Database	35616633
Tithonia diversifolia	Plant	KNApSAcK
Viguiera gardneri	Plant	KNApSAcK
Viguiera sphaerocephala	LOTUS Database	35616633
Wilbrandia ebracteata	LOTUS Database	35616633
Wyethia helenioides	Plant	KNApSAcK
Wyethia reticulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

6-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111230 )

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	2.75	ALOGPS
logP	2.25	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.36 m³·mol⁻¹	ChemAxon
Polarizability	30.8 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

HMDB0150804

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002422

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

5317284

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Eupafolin (NP0045936)

MOL for NP0045936 (Eupafolin)

3D MOL for NP0045936 (Eupafolin)

3D SDF for NP0045936 (Eupafolin)

3D-SDF for NP0045936 (Eupafolin)

PDB for NP0045936 (Eupafolin)

3D PDB for NP0045936 (Eupafolin)

SMILES for NP0045936 (Eupafolin)

INCHI for NP0045936 (Eupafolin)

Structure for NP0045936 (Eupafolin)

3D Structure for NP0045936 (Eupafolin)