NP-MRD: Showing NP-Card for dihydroartomunoxanthone (NP0032005)

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Record Information

Version

2.0

Created at

2021-06-19 22:55:41 UTC

Updated at

2021-06-30 00:00:56 UTC

NP-MRD ID

NP0032005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dihydroartomunoxanthone

Provided By

JEOL Database JEOL Logo

Description

dihydroartomunoxanthone is found in Artocarpus communis. dihydroartomunoxanthone was first documented in 2006 (Weng, J. -R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100553D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202100553D          

 59 62  0  0  0  0            999 V2000
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   -2.5868    4.1437   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 31 28  2  0  0  0  0
 21 22  1  0  0  0  0
 28 27  1  0  0  0  0
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 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
  7  8  1  0  0  0  0
 19 20  1  0  0  0  0
  7  6  2  0  0  0  0
 16 17  1  0  0  0  0
 16 10  1  0  0  0  0
 22 23  2  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
  9 21  1  0  0  0  0
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 12 13  2  3  0  0  0
  7 24  1  0  0  0  0
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  6  5  1  0  0  0  0
 13 15  1  0  0  0  0
  5  4  1  0  0  0  0
 25 26  1  0  0  0  0
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  4  2  1  0  0  0  0
  2  3  1  0  0  0  0
 33 31  1  0  0  0  0
  2  1  2  3  0  0  0
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  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C(O[H])C2=C1C1=C(C(=O)C3=C(O[H])C([H])=C(O[H])C(=C3O1)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])C(=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O7/c1-11(2)6-7-13-16(27)9-17(28)22-23(30)15-8-14(12(3)4)20-21(26(15)33-25(13)22)18(29)10-19(32-5)24(20)31/h6,9-10,14,27-29,31H,3,7-8H2,1-2,4-5H3/t14-/m1/s1

> <INCHI_KEY>
JLQITDSOPAUITO-CQSZACIVSA-N

> <FORMULA>
C26H26O7

> <MOLECULAR_WEIGHT>
450.487

> <EXACT_MASS>
450.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.335617240257065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-1,3,6,9-tetrahydroxy-8-methoxy-4-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-11,12-dihydro-10H-5-oxatetraphen-12-one

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
5.090226568333334

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.988327675208426

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.383296452817626

> <JCHEM_PKA_STRONGEST_BASIC>
-4.791620624088822

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
126.67259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R)-1,3,6,9-tetrahydroxy-8-methoxy-4-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-10,11-dihydro-5-oxatetraphen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 29 30  1  0
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  1 34  1  0
  1 35  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.462   1.429   2.779  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.157   2.076   1.774  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.814   3.405   2.066  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.208   1.613   0.303  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.658   0.375  -0.041  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.007  -0.898   0.422  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.327  -1.046   0.479  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.974  -2.171   0.956  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.222  -3.207   1.464  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.907  -4.313   2.006  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.422  -4.362   2.036  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.006  -4.877   0.747  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.205  -4.567   0.214  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.640  -5.162  -1.100  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.223  -3.657   0.846  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.148  -5.389   2.496  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.798  -6.479   3.005  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.246  -5.371   2.471  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.904  -4.266   1.947  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.272  -4.310   1.956  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.175  -3.184   1.444  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.856  -2.004   0.895  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.081  -1.959   0.852  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.194   0.046  -0.032  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.527  -0.149  -0.440  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.170  -1.356  -0.383  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.297   0.889  -0.976  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.744   2.152  -1.134  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.373   3.252  -1.661  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.726   3.075  -2.069  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.419   2.363  -0.735  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.873   3.609  -0.918  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.638   1.343  -0.169  0.00  0.00           C+0
HETATM   34  H   UNK     0       0.469   1.833   3.788  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.989   0.491   2.652  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.611   3.749   3.087  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.434   4.176   1.388  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.900   3.336   1.960  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.218   2.430  -0.296  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.792   0.309  -1.129  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.662   0.497   0.383  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.795  -3.360   2.277  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.758  -5.005   2.858  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.377  -5.590   0.213  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.879  -5.823  -1.529  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.836  -4.367  -1.827  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.555  -5.748  -0.968  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.442  -2.814   0.184  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.155  -4.205   1.021  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.903  -3.251   1.808  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.143  -7.136   3.297  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.831  -6.202   2.853  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.609  -3.475   1.556  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.571  -2.021   0.002  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.316   0.665  -1.272  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.084   4.034  -2.457  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.361   2.800  -1.221  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.801   2.340  -2.877  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.587   4.144  -1.319  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   36   37   38                                             
CONECT    4    5   33    2   39                                             
CONECT    5    6    4   40   41                                             
CONECT    6   22    7    5                                                  
CONECT    7    8    6   24                                                  
CONECT    8    9    7                                                       
CONECT    9    8   10   21                                                  
CONECT   10   16    9   11                                                  
CONECT   11   10   12   42   43                                             
CONECT   12   11   13   44                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   45   46   47                                             
CONECT   15   13   48   49   50                                             
CONECT   16   17   10   18                                                  
CONECT   17   16   51                                                       
CONECT   18   19   16   52                                                  
CONECT   19   20   18   21                                                  
CONECT   20   19   53                                                       
CONECT   21   22    9   19                                                  
CONECT   22   21    6   23                                                  
CONECT   23   22                                                            
CONECT   24   25    7   33                                                  
CONECT   25   27   24   26                                                  
CONECT   26   25   54                                                       
CONECT   27   28   25   55                                                  
CONECT   28   31   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   56   57   58                                             
CONECT   31   28   32   33                                                  
CONECT   32   31   59                                                       
CONECT   33    4   24   31                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   30                                                            
CONECT   57   30                                                            
CONECT   58   30                                                            
CONECT   59   32                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
    0.4617    1.4285    2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    2.0761    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    3.4052    2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080    1.6127    0.3025 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6578    0.3746   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.8980    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -1.0458    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -2.1712    0.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6395   -5.1619   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9038   -4.2659    1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -4.3096    1.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -3.1839    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -2.0039    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -1.9590    0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    0.0456   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.1486   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704   -1.3558   -0.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973    0.8894   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443    2.1525   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728    3.2523   -1.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255    3.0755   -2.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    2.3627   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729    3.6087   -0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    1.3427   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    1.8331    3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    0.4905    2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114    3.7494    3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    4.1760    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001    3.3358    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    2.4300   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    0.3087   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    0.4972    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952   -3.3603    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578   -5.0053    2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -5.5901    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -5.8232   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364   -4.3673   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5545   -5.7483   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4422   -2.8139    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1555   -4.2049    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9029   -3.2510    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429   -7.1358    3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311   -6.2024    2.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -3.4754    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -2.0205    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164    0.6649   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844    4.0338   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3609    2.8003   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007    2.3402   -2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    4.1437   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 31 28  2  0
 21 22  1  0
 28 27  1  0
 22  6  1  0
 27 25  2  0
 25 24  1  0
  7  8  1  0
 19 20  1  0
  7  6  2  0
 16 17  1  0
 16 10  1  0
 22 23  2  0
 10  9  2  0
 10 11  1  0
  9 21  1  0
 11 12  1  0
 19 18  1  0
 12 13  2  3
  7 24  1  0
 13 14  1  0
  6  5  1  0
 13 15  1  0
  5  4  1  0
 25 26  1  0
  4 33  1  0
 28 29  1  0
 21 19  2  0
 29 30  1  0
 18 16  2  0
 31 32  1  0
 24 33  2  0
  4  2  1  0
  2  3  1  0
 33 31  1  0
  2  1  2  3
 18 52  1  0
  5 40  1  0
  5 41  1  0
  4 39  1  6
 27 55  1  0
 20 53  1  0
 17 51  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 26 54  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
 32 59  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₆O₇

Average Mass

450.4870 Da

Monoisotopic Mass

450.16785 Da

IUPAC Name

(10R)-1,3,6,9-tetrahydroxy-8-methoxy-4-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-11,12-dihydro-10H-5-oxatetraphen-12-one

Traditional Name

(10R)-1,3,6,9-tetrahydroxy-8-methoxy-4-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-10,11-dihydro-5-oxatetraphen-12-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(OC([H])([H])[H])=C(O[H])C2=C1C1=C(C(=O)C3=C(O[H])C([H])=C(O[H])C(=C3O1)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])C(=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H26O7/c1-11(2)6-7-13-16(27)9-17(28)22-23(30)15-8-14(12(3)4)20-21(26(15)33-25(13)22)18(29)10-19(32-5)24(20)31/h6,9-10,14,27-29,31H,3,7-8H2,1-2,4-5H3/t14-/m1/s1

InChI Key

JLQITDSOPAUITO-CQSZACIVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Artocarpus altilis	JEOL database	Weng, J. -R., et al, Phytochemistry 67, 824 (2006)

Chemical Taxonomy

Classification

Not classified

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	4.12	ALOGPS
logP	5.09	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.38	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	4	ChemAxon
Refractivity	126.67 m³·mol⁻¹	ChemAxon
Polarizability	48.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Weng, J. -R., et al. (2006). Weng, J. -R., et al, Phytochemistry 67, 824 (2006). Phytochem..

Showing NP-Card for dihydroartomunoxanthone (NP0032005)

MOL for NP0032005 (dihydroartomunoxanthone)

3D MOL for NP0032005 (dihydroartomunoxanthone)

3D SDF for NP0032005 (dihydroartomunoxanthone)

3D-SDF for NP0032005 (dihydroartomunoxanthone)

PDB for NP0032005 (dihydroartomunoxanthone)

3D PDB for NP0032005 (dihydroartomunoxanthone)

SMILES for NP0032005 (dihydroartomunoxanthone)

INCHI for NP0032005 (dihydroartomunoxanthone)

Structure for NP0032005 (dihydroartomunoxanthone)

3D Structure for NP0032005 (dihydroartomunoxanthone)