NP-MRD: Showing NP-Card for 11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7h-1,5-dioxatetraphene-6,10-dione (NP0314182)

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Record Information

Version

2.0

Created at

2022-09-11 12:09:11 UTC

Updated at

2022-09-11 12:09:11 UTC

NP-MRD ID

NP0314182

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7h-1,5-dioxatetraphene-6,10-dione

Description

Artonol A 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. Artonol A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Artonol A has been detected, but not quantified in, fruits. 11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7h-1,5-dioxatetraphene-6,10-dione is found in Artocarpus altilis and Artocarpus elasticus. This could make artonol a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305152D          

 26 29  0  0  0  0            999 V2000
    8.7989    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    4.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    3.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  2  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  6  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    6.2296    0.7464    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    0.3634   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -0.2299   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    0.5301    0.0270 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4766    1.4739   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    1.1579   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    1.6033   -2.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.3218   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    0.5144   -0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775   -0.2557   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441   -0.0006   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -0.7925    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -1.8148    1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451   -2.0740    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -3.0718    2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -1.2757    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -1.4859    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810   -2.3972    1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -0.6815   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506   -0.8161   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576   -0.5279    0.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    0.4905   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0186   -0.1943   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704    1.4326    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    1.2970   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    1.0741   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2938    0.6459    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8554    1.1928    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624   -1.2153   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230   -0.3760   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360    0.4329   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    0.9496    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    1.5378   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    2.5214   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -2.4216    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -3.6712    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -1.2464   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -1.4625    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497    0.4126   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016   -0.3164   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410   -1.1777   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876    1.8399   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749    0.9289    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    2.2824    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243    2.0883   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    1.6672   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8 19  2  0
 19 20  1  0
 19 17  1  0
 17 18  2  0
 17 16  1  0
 16 10  2  0
 10  9  1  0
 10 11  1  0
 11 12  2  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 20  4  1  0
 14 16  1  0
  9  8  1  0
 26 11  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  1 27  1  0
  1 28  1  0
  4 32  1  1
  5 33  1  0
  5 34  1  0
 20 37  1  0
 20 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 13 35  1  0
 15 36  1  0
M  END


  Mrv0541 05061305152D          

 26 29  0  0  0  0            999 V2000
    8.7989    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    4.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    3.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  2  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  6  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314182

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1CC(=O)C2=C(C1)C(=O)C1=C(O2)C2=C(OC(C)(C)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-10(2)11-7-13-18(24)17-14(22)9-16-12(5-6-21(3,4)26-16)20(17)25-19(13)15(23)8-11/h5-6,9,11,22H,1,7-8H2,2-4H3

> <INCHI_KEY>
XCESLDIMJGQRPW-UHFFFAOYSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.3805

> <EXACT_MASS>
352.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.075045084331705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-2,6,7,8,9,10-hexahydro-1,5-dioxatetraphene-6,10-dione

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
4.177112141666667

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.756896995576835

> <JCHEM_PKA_STRONGEST_BASIC>
-4.831457829686912

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
99.17629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7H-1,5-dioxatetraphene-6,10-dione

> <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      16.425   2.498   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.920   5.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.851   1.594   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.477   3.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.343   1.916   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.831   1.625   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.896   4.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.400   1.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.343   5.990   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.416   3.662   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.904   3.371   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.847   3.371   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.384   4.244   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.855   6.281   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.888   1.625   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.839   4.535   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.863   5.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.375   5.408   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.880   2.789   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.359   3.662   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.822   2.789   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.359   7.737   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.384   0.170   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.880   6.863   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.367   2.498   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.327   4.244   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   21                                                            
CONECT    4   21                                                            
CONECT    5    6   12                                                       
CONECT    6    5   21                                                       
CONECT    7   11   13                                                       
CONECT    8   11   15                                                       
CONECT    9   14   16                                                       
CONECT   10    1    2   11                                                  
CONECT   11    7    8   10                                                  
CONECT   12    5   16   20                                                  
CONECT   13    7   18   19                                                  
CONECT   14    9   17   22                                                  
CONECT   15    8   19   23                                                  
CONECT   16    9   12   26                                                  
CONECT   17   14   18   20                                                  
CONECT   18   13   17   24                                                  
CONECT   19   13   15   25                                                  
CONECT   20   12   17   25                                                  
CONECT   21    3    4    6   26                                             
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   18                                                            
CONECT   25   19   20                                                       
CONECT   26   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₅

Average Mass

352.3805 Da

Monoisotopic Mass

352.13107 Da

IUPAC Name

11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-2,6,7,8,9,10-hexahydro-1,5-dioxatetraphene-6,10-dione

Traditional Name

11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7H-1,5-dioxatetraphene-6,10-dione

CAS Registry Number

Not Available

SMILES

CC(=C)C1CC(=O)C2=C(C1)C(=O)C1=C(O2)C2=C(OC(C)(C)C=C2)C=C1O

InChI Identifier

InChI=1S/C21H20O5/c1-10(2)11-7-13-18(24)17-14(22)9-16-12(5-6-21(3,4)26-16)20(17)25-19(13)15(23)8-11/h5-6,9,11,22H,1,7-8H2,2-4H3

InChI Key

XCESLDIMJGQRPW-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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	LOTUS Database	35616633
Artocarpus elasticus	LOTUS Database	35616633

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

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ketone
Ether
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

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	3.36	ALOGPS
logP	4.18	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	99.18 m³·mol⁻¹	ChemAxon
Polarizability	38.08 Å³	ChemAxon
Number of Rings	4	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

HMDB0030487

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002356

KNApSAcK ID

C00029739

Chemspider ID

8912048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10736715

PDB ID

Not Available

ChEBI ID

562842

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7h-1,5-dioxatetraphene-6,10-dione (NP0314182)

MOL for NP0314182 (11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7h-1,5-dioxatetraphene-6,10-dione)

3D MOL for NP0314182 (11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7h-1,5-dioxatetraphene-6,10-dione)

3D SDF for NP0314182 (11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7h-1,5-dioxatetraphene-6,10-dione)

3D-SDF for NP0314182 (11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7h-1,5-dioxatetraphene-6,10-dione)

PDB for NP0314182 (11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7h-1,5-dioxatetraphene-6,10-dione)

3D PDB for NP0314182 (11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7h-1,5-dioxatetraphene-6,10-dione)

SMILES for NP0314182 (11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7h-1,5-dioxatetraphene-6,10-dione)

INCHI for NP0314182 (11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7h-1,5-dioxatetraphene-6,10-dione)

Structure for NP0314182 (11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7h-1,5-dioxatetraphene-6,10-dione)

3D Structure for NP0314182 (11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-8,9-dihydro-7h-1,5-dioxatetraphene-6,10-dione)