NP-MRD: Showing NP-Card for Artonol D (NP0045925)

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Record Information

Version

2.0

Created at

2022-03-17 19:45:30 UTC

Updated at

2022-03-17 19:45:30 UTC

NP-MRD ID

NP0045925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Artonol D

Description

Artonol D belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Thus, artonol D is considered to be a flavonoid lipid molecule. Artonol D is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, artonol D has been detected, but not quantified in, breadfruits and fruits. This could make artonol D a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305162D          

 37 42  0  0  0  0            999 V2000
   -2.1434   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    3.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962    3.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    3.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    3.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416    3.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    2.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    0.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    0.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    0.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    3.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -0.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -0.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416    0.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    1.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    2.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    2.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 19 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  2  0  0  0  0
 23 15  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 24 21  1  0  0  0  0
 25 20  1  0  0  0  0
 26 14  1  0  0  0  0
 26 21  2  0  0  0  0
 27 17  2  0  0  0  0
 27 22  1  0  0  0  0
 28 15  2  0  0  0  0
 28 25  1  0  0  0  0
 29  3  1  0  0  0  0
 29  4  1  0  0  0  0
 29  9  1  0  0  0  0
 30  5  1  0  0  0  0
 30  6  1  0  0  0  0
 30 10  1  0  0  0  0
 31 18  1  0  0  0  0
 32 23  2  0  0  0  0
 33 24  2  0  0  0  0
 34 25  2  0  0  0  0
 35 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 19  1  0  0  0  0
 36 29  1  0  0  0  0
 37 28  1  0  0  0  0
 37 30  1  0  0  0  0
M  END


  Mrv0541 05061305162D          

 37 42  0  0  0  0            999 V2000
   -2.1434   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    3.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962    3.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    3.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    3.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416    3.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    2.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    0.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    0.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    0.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    3.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -0.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    3.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -0.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416    0.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    1.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    2.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    2.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 19 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  2  0  0  0  0
 23 15  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 24 21  1  0  0  0  0
 25 20  1  0  0  0  0
 26 14  1  0  0  0  0
 26 21  2  0  0  0  0
 27 17  2  0  0  0  0
 27 22  1  0  0  0  0
 28 15  2  0  0  0  0
 28 25  1  0  0  0  0
 29  3  1  0  0  0  0
 29  4  1  0  0  0  0
 29  9  1  0  0  0  0
 30  5  1  0  0  0  0
 30  6  1  0  0  0  0
 30 10  1  0  0  0  0
 31 18  1  0  0  0  0
 32 23  2  0  0  0  0
 33 24  2  0  0  0  0
 34 25  2  0  0  0  0
 35 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 19  1  0  0  0  0
 36 29  1  0  0  0  0
 37 28  1  0  0  0  0
 37 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1CC2=C(OC3=C(C(O)=CC4=C3C=CC(C)(C)O4)C2=O)C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O7/c1-13(2)16-11-17-24(33)21-18(31)12-19-14(7-9-29(3,4)36-19)26(21)35-27(17)22-20(16)25(34)28-15(23(22)32)8-10-30(5,6)37-28/h7-10,12,16,31H,1,11H2,2-6H3

> <INCHI_KEY>
BPBNMDXSLVPNFT-UHFFFAOYSA-N

> <FORMULA>
C30H26O7

> <MOLECULAR_WEIGHT>
498.5232

> <EXACT_MASS>
498.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.80418839490585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-hydroxy-7,7,21,21-tetramethyl-12-(prop-1-en-2-yl)-8,20,26-trioxahexacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-1(14),2(11),4(9),5,16(25),17,19(24),22-octaene-3,10,15-trione

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.869503206

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.36765371663327

> <JCHEM_PKA_STRONGEST_BASIC>
-4.607347867765035

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
141.9846

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-7,7,21,21-tetramethyl-12-(prop-1-en-2-yl)-8,20,26-trioxahexacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-1(14),2(11),4(9),5,16(25),17,19(24),22-octaene-3,10,15-trione

> <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      -4.001  -0.163   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.152  -2.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.890   7.989   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.262   6.562   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.340   7.095   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.889   5.193   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.137   5.817   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.891   6.458   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.246   6.885   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.371   6.885   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.068   0.051   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.356   2.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.521  -0.590   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.507   4.322   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.521   4.963   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.412   0.478   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.177   1.119   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.246   1.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.986   3.895   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.782   1.973   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.767   1.760   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.672   3.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.042   4.536   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.657   0.692   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.261   2.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.397   3.254   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.808   2.614   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.631   3.895   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.726   6.458   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.481   5.817   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.616  -0.163   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.068   5.604   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.027  -0.803   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.371   1.332   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.917   3.681   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.096   4.963   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.111   4.322   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   29                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   30                                                            
CONECT    7    9   14                                                       
CONECT    8   10   15                                                       
CONECT    9    7   29                                                       
CONECT   10    8   30                                                       
CONECT   11   16   17                                                       
CONECT   12   18   19                                                       
CONECT   13    1    2   16                                                  
CONECT   14    7   19   26                                                  
CONECT   15    8   23   28                                                  
CONECT   16   11   13   20                                                  
CONECT   17   11   24   27                                                  
CONECT   18   12   21   31                                                  
CONECT   19   12   14   36                                                  
CONECT   20   16   22   25                                                  
CONECT   21   18   24   26                                                  
CONECT   22   20   23   27                                                  
CONECT   23   15   22   32                                                  
CONECT   24   17   21   33                                                  
CONECT   25   20   28   34                                                  
CONECT   26   14   21   35                                                  
CONECT   27   17   22   35                                                  
CONECT   28   15   25   37                                                  
CONECT   29    3    4    9   36                                             
CONECT   30    5    6   10   37                                             
CONECT   31   18                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   26   27                                                       
CONECT   36   19   29                                                       
CONECT   37   28   30                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Value	Source
6-Hydroxy-3,3,12,12-tetramethyl-9-(1-methylethenyl)-3H,7H,8H-[1]benzopyrano[7,6-c]pyrano[3,2-H]xanthene-7,10,15(9H,12H)-trione	HMDB

Chemical Formula

C₃₀H₂₆O₇

Average Mass

498.5232 Da

Monoisotopic Mass

498.16785 Da

IUPAC Name

17-hydroxy-7,7,21,21-tetramethyl-12-(prop-1-en-2-yl)-8,20,26-trioxahexacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-1(14),2(11),4(9),5,16(25),17,19(24),22-octaene-3,10,15-trione

Traditional Name

17-hydroxy-7,7,21,21-tetramethyl-12-(prop-1-en-2-yl)-8,20,26-trioxahexacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-1(14),2(11),4(9),5,16(25),17,19(24),22-octaene-3,10,15-trione

CAS Registry Number

186824-60-2

SMILES

CC(=C)C1CC2=C(OC3=C(C(O)=CC4=C3C=CC(C)(C)O4)C2=O)C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O

InChI Identifier

InChI=1S/C30H26O7/c1-13(2)16-11-17-24(33)21-18(31)12-19-14(7-9-29(3,4)36-19)26(21)35-27(17)22-20(16)25(34)28-15(23(22)32)8-10-30(5,6)37-28/h7-10,12,16,31H,1,11H2,2-6H3

InChI Key

BPBNMDXSLVPNFT-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 pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Not Available

Substituents

Not Available

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	4.32	ALOGPS
logP	4.87	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.37	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	141.98 m³·mol⁻¹	ChemAxon
Polarizability	53.8 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030495

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002364

KNApSAcK ID

C00013494

Chemspider ID

8848293

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10672941

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Artonol D (NP0045925)

MOL for NP0045925 (Artonol D)

3D MOL for NP0045925 (Artonol D)

3D SDF for NP0045925 (Artonol D)

3D-SDF for NP0045925 (Artonol D)

PDB for NP0045925 (Artonol D)

3D PDB for NP0045925 (Artonol D)

SMILES for NP0045925 (Artonol D)

INCHI for NP0045925 (Artonol D)

Structure for NP0045925 (Artonol D)

3D Structure for NP0045925 (Artonol D)