NP-MRD: Showing NP-Card for Artonol E (NP0045924)

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Record Information

Version

2.0

Created at

2022-03-17 19:45:29 UTC

Updated at

2022-03-17 19:45:29 UTC

NP-MRD ID

NP0045924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Artonol E

Description

Artonol E belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Thus, artonol e is considered to be a flavonoid lipid molecule. Artonol E is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Artonol E has been detected, but not quantified in, breadfruits and fruits. This could make artonol e a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305152D          

 33 37  0  0  0  0            999 V2000
   -1.3184    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  2  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 24 15  2  0  0  0  0
 24 20  1  0  0  0  0
 25 13  1  0  0  0  0
 25 23  2  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26  7  1  0  0  0  0
 27 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
 31  5  1  0  0  0  0
 31 12  1  0  0  0  0
 32 17  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
M  END


  Mrv0541 05061305152D          

 33 37  0  0  0  0            999 V2000
   -1.3184    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  2  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 24 15  2  0  0  0  0
 24 20  1  0  0  0  0
 25 13  1  0  0  0  0
 25 23  2  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26  7  1  0  0  0  0
 27 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
 31  5  1  0  0  0  0
 31 12  1  0  0  0  0
 32 17  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(OC3=C(CC(C(C)=C)C4=C3C(O)=C3C=CC(C)(C)OC3=C4O)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24O7/c1-11(2)14-10-15-22(29)19-16(27)8-12(31-5)9-17(19)32-24(15)20-18(14)23(30)25-13(21(20)28)6-7-26(3,4)33-25/h6-9,14,27-28,30H,1,10H2,2-5H3

> <INCHI_KEY>
CNWSDOLXOOXOCZ-UHFFFAOYSA-N

> <FORMULA>
C26H24O7

> <MOLECULAR_WEIGHT>
448.4646

> <EXACT_MASS>
448.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.63830956611257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,10,14-trihydroxy-8-methoxy-2,2-dimethyl-13-(prop-1-en-2-yl)-2,11,12,13-tetrahydro-1,6-dioxapentaphen-11-one

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.565848292666667

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.849944337725407

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.248447395431834

> <JCHEM_PKA_STRONGEST_BASIC>
-4.551989151354988

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
124.84229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artonol E

> <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      -2.461   0.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.151  -1.278   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.721   6.380   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.721   4.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.009   9.391   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.231   6.724   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.771   6.724   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.779   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.469   6.724   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.389   1.389   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.921   0.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.009   6.724   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.461   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.151   1.389   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.159   2.723   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.009   4.056   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.699   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.921   2.723   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.469   4.056   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.151   4.056   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.921   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.699   2.723   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.461   2.723   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.389   4.056   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.231   4.056   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.541   5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.779   2.723   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.151   6.724   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.469   1.389   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.231   1.389   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.779   8.057   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.159   5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.771   4.056   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   31                                                            
CONECT    6    7   13                                                       
CONECT    7    6   26                                                       
CONECT    8   12   16                                                       
CONECT    9   12   17                                                       
CONECT   10   14   15                                                       
CONECT   11    1    2   14                                                  
CONECT   12    8    9   31                                                  
CONECT   13    6   21   25                                                  
CONECT   14   10   11   18                                                  
CONECT   15   10   22   24                                                  
CONECT   16    8   19   27                                                  
CONECT   17    9   19   32                                                  
CONECT   18   14   20   23                                                  
CONECT   19   16   17   22                                                  
CONECT   20   18   21   24                                                  
CONECT   21   13   20   28                                                  
CONECT   22   15   19   29                                                  
CONECT   23   18   25   30                                                  
CONECT   24   15   20   32                                                  
CONECT   25   13   23   33                                                  
CONECT   26    3    4    7   33                                             
CONECT   27   16                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31    5   12                                                       
CONECT   32   17   24                                                       
CONECT   33   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Value	Source
6,7-Dihydro-5,9,14-trihydroxy-11-methoxy-3,3-dimethyl-6-(1-methylethenyl)-3H,8H-[1]benzopyrano[7,6-c]xanthen-8-one	HMDB

Chemical Formula

C₂₆H₂₄O₇

Average Mass

448.4646 Da

Monoisotopic Mass

448.15220 Da

IUPAC Name

5,10,14-trihydroxy-8-methoxy-2,2-dimethyl-13-(prop-1-en-2-yl)-2,11,12,13-tetrahydro-1,6-dioxapentaphen-11-one

Traditional Name

artonol E

CAS Registry Number

186824-61-3

SMILES

COC1=CC(O)=C2C(OC3=C(CC(C(C)=C)C4=C3C(O)=C3C=CC(C)(C)OC3=C4O)C2=O)=C1

InChI Identifier

InChI=1S/C26H24O7/c1-11(2)14-10-15-22(29)19-16(27)8-12(31-5)9-17(19)32-24(15)20-18(14)23(30)25-13(21(20)28)6-7-26(3,4)33-25/h6-9,14,27-28,30H,1,10H2,2-5H3

InChI Key

CNWSDOLXOOXOCZ-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
Artocarpus altilis	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Naphthopyranone
Xanthone
Naphthopyran
2,2-dimethyl-1-benzopyran
Chromone
1-naphthol
Naphthalene
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Oxacycle
Ether
Polyol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111530 )

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	4.44	ALOGPS
logP	4.57	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.25	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	124.84 m³·mol⁻¹	ChemAxon
Polarizability	47.64 Å³	ChemAxon
Number of Rings	5	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

HMDB0030490

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002359

KNApSAcK ID

C00013490

Chemspider ID

8750831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10575445

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Artonol E (NP0045924)

MOL for NP0045924 (Artonol E)

3D MOL for NP0045924 (Artonol E)

3D SDF for NP0045924 (Artonol E)

3D-SDF for NP0045924 (Artonol E)

PDB for NP0045924 (Artonol E)

3D PDB for NP0045924 (Artonol E)

SMILES for NP0045924 (Artonol E)

INCHI for NP0045924 (Artonol E)

Structure for NP0045924 (Artonol E)

3D Structure for NP0045924 (Artonol E)