NP-MRD: Showing NP-Card for Artogomezianol (NP0025980)

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Record Information

Version

2.0

Created at

2021-06-19 17:57:35 UTC

Updated at

2021-06-29 23:51:14 UTC

NP-MRD ID

NP0025980

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Artogomezianol

Provided By

JEOL Database JEOL Logo

Description

Artogomezianol is found in Artocarpus gomezianus and Bagassa guianensis. Artogomezianol was first documented in 2001 (Likhitwitayawuid, K., et al.). Based on a literature review very few articles have been published on 4-[(1S)-1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119573D          

 60 63  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119573D          

 60 63  0  0  0  0            999 V2000
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  4  3  1  0  0  0  0
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  9  8  2  0  0  0  0
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  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
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  6  4  2  0  0  0  0
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 18 48  1  0  0  0  0
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 30 56  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])[C@@]([H])(C1=C([H])C(\C([H])=C(/[H])C2=C([H])C(O[H])=C([H])C(O[H])=C2[H])=C(O[H])C([H])=C1O[H])C([H])([H])C1=C([H])C(O[H])=C([H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O8/c29-18-3-4-23(27(35)13-18)24(9-16-7-21(32)12-22(33)8-16)25-10-17(26(34)14-28(25)36)2-1-15-5-19(30)11-20(31)6-15/h1-8,10-14,24,29-36H,9H2/b2-1+/t24-/m0/s1

> <INCHI_KEY>
JABUEXRBDJUPEK-NIJNPSKESA-N

> <FORMULA>
C28H24O8

> <MOLECULAR_WEIGHT>
488.492

> <EXACT_MASS>
488.147117733

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
50.963598103351195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S)-1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
5.841750039000001

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.80343989645063

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.142021932897541

> <JCHEM_PKA_STRONGEST_BASIC>
-5.446561180371249

> <JCHEM_POLAR_SURFACE_AREA>
161.84

> <JCHEM_REFRACTIVITY>
136.3418

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S)-1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 30 56  1  0
 27 54  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0      -1.831  -5.886  -5.852  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.873  -6.021  -4.495  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.282  -7.206  -3.898  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.293  -7.289  -2.511  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.691  -8.469  -1.953  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.908  -6.206  -1.722  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.511  -5.003  -2.325  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.088  -3.887  -1.464  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.226  -2.590  -1.781  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.784  -1.533  -0.867  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.394  -0.837  -1.175  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.890   0.189  -0.341  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.181   0.897  -0.760  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.040   2.431  -0.962  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.228   2.785  -2.194  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.164   2.938  -2.111  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.901   3.228  -3.257  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.257   3.371  -3.208  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.276   3.375  -4.489  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.103   3.228  -4.571  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.688   3.379  -5.794  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.860   2.933  -3.439  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.390   0.460   0.073  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.124  -0.660  -0.373  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.275  -1.087   0.294  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.710  -0.402   1.418  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.843  -0.843   2.035  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.001   0.692   1.896  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.842   1.101   1.235  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.178   2.147   1.806  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.167   0.492   0.820  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.607   1.478   1.661  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.008  -0.190   1.140  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.479  -1.192   0.297  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.647  -1.801   0.670  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.484  -4.926  -3.724  0.00  0.00           C+0
HETATM   37  H   UNK     0      -2.121  -6.722  -6.254  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.586  -8.065  -4.487  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.638  -8.393  -0.986  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.920  -6.289  -0.639  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.648  -4.169  -0.508  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.658  -2.255  -2.720  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.935  -1.100  -2.083  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.413   0.531  -1.773  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.591   2.937  -0.101  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.036   2.882  -1.075  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.661   2.822  -1.152  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.551   3.221  -2.295  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.858   3.603  -5.376  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.649   3.286  -5.694  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.937   2.813  -3.514  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.808  -1.208  -1.259  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.831  -1.947  -0.069  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.025  -0.260   2.791  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.321   1.227   2.783  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.222   1.963   1.693  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.005   1.523   2.419  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.574   0.044   2.037  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.895  -2.435  -0.026  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.152  -4.026  -4.233  0.00  0.00           H+0
CONECT    1    2   37                                                       
CONECT    2    3   36    1                                                  
CONECT    3    4    2   38                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   39                                                       
CONECT    6    7    4   40                                                  
CONECT    7   36    8    6                                                  
CONECT    8    9    7   41                                                  
CONECT    9   10    8   42                                                  
CONECT   10   11   34    9                                                  
CONECT   11   12   10   43                                                  
CONECT   12   11   13   31                                                  
CONECT   13   12   23   14   44                                             
CONECT   14   13   15   45   46                                             
CONECT   15   16   14   22                                                  
CONECT   16   15   17   47                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17   48                                                       
CONECT   19   17   20   49                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   50                                                       
CONECT   22   20   15   51                                                  
CONECT   23   13   29   24                                                  
CONECT   24   25   23   52                                                  
CONECT   25   26   24   53                                                  
CONECT   26   28   25   27                                                  
CONECT   27   26   54                                                       
CONECT   28   29   26   55                                                  
CONECT   29   23   28   30                                                  
CONECT   30   29   56                                                       
CONECT   31   32   33   12                                                  
CONECT   32   31   57                                                       
CONECT   33   34   31   58                                                  
CONECT   34   35   10   33                                                  
CONECT   35   34   59                                                       
CONECT   36    2    7   60                                                  
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   27                                                            
CONECT   55   28                                                            
CONECT   56   30                                                            
CONECT   57   32                                                            
CONECT   58   33                                                            
CONECT   59   35                                                            
CONECT   60   36                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

RDKit          3D

60 63  0  0  0  0  0  0  0  0999 V2000
   -1.8315   -5.8863   -5.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -6.0205   -4.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -7.2062   -3.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -7.2893   -2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -8.4688   -1.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -6.2060   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107   -5.0027   -2.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -3.8874   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -2.5903   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -1.5325   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -0.8370   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903    0.1891   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    0.8968   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    2.4311   -0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    2.7854   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    2.9377   -2.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010    3.2276   -3.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569    3.3713   -3.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    3.3754   -4.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    3.2285   -4.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    3.3794   -5.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    2.9326   -3.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896    0.4604    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239   -0.6596   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747   -1.0872    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -0.4021    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429   -0.8425    2.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.6916    1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416    1.1006    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    2.1471    1.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    0.4917    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    1.4779    1.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.1902    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -1.1921    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465   -1.8009    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -4.9265   -3.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -6.7221   -6.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -8.0647   -4.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -8.3930   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -6.2893   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -4.1686   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -2.2547   -2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347   -1.1000   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    0.5307   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    2.9366   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    2.8817   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612    2.8221   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    3.2210   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583    3.6026   -5.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    3.2864   -5.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    2.8130   -3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083   -1.2079   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -1.9473   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252   -0.2601    2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2274    2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    1.9632    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    1.5226    2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    0.0437    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -2.4346   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -4.0255   -4.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
 17 19  2  0
  3  2  2  0
 12 11  2  0
  2 36  1  0
 36  7  2  0
 15 16  2  0
 34 35  1  0
 11 10  1  0
 31 32  1  0
 19 20  1  0
 12 13  1  0
 10 34  2  0
 13 23  1  0
 34 33  1  0
 13 14  1  0
 14 15  1  0
 20 22  2  0
 23 29  2  0
 10  9  1  0
 29 28  1  0
 22 15  1  0
 28 26  2  0
  9  8  2  0
 26 25  1  0
 16 17  1  0
 25 24  2  0
 24 23  1  0
  8  7  1  0
  2  1  1  0
 33 31  2  0
  4  5  1  0
  7  6  1  0
 17 18  1  0
 20 21  1  0
  6  4  2  0
 29 30  1  0
 31 12  1  0
 26 27  1  0
 22 51  1  0
 16 47  1  0
 19 49  1  0
 33 58  1  0
 11 43  1  0
  9 42  1  0
  8 41  1  0
  6 40  1  0
  3 38  1  0
 36 60  1  0
 35 59  1  0
 32 57  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 28 55  1  0
 25 53  1  0
 24 52  1  0
  1 37  1  0
  5 39  1  0
 18 48  1  0
 21 50  1  0
 30 56  1  0
 27 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₄O₈

Average Mass

488.4920 Da

Monoisotopic Mass

488.14712 Da

IUPAC Name

4-[(1S)-1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol

Traditional Name

4-[(1S)-1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])[C@@]([H])(C1=C([H])C(\C([H])=C(/[H])C2=C([H])C(O[H])=C([H])C(O[H])=C2[H])=C(O[H])C([H])=C1O[H])C([H])([H])C1=C([H])C(O[H])=C([H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C28H24O8/c29-18-3-4-23(27(35)13-18)24(9-16-7-21(32)12-22(33)8-16)25-10-17(26(34)14-28(25)36)2-1-15-5-19(30)11-20(31)6-15/h1-8,10-14,24,29-36H,9H2/b2-1+/t24-/m0/s1

InChI Key

JABUEXRBDJUPEK-NIJNPSKESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-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 gomezianus	JEOL database	Likhitwitayawuid, K., et al, J. Nat. Prod. 64, 1457 (2001)
Bagassa guianensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Stilbene
Diphenylmethane
Styrene
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.42	ALOGPS
logP	5.84	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.14	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	161.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.34 m³·mol⁻¹	ChemAxon
Polarizability	50.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

154496189

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Likhitwitayawuid, K., et al. (2001). Likhitwitayawuid, K., et al, J. Nat. Prod. 64, 1457 (2001). J. Nat. Prod..

Showing NP-Card for Artogomezianol (NP0025980)

MOL for NP0025980 (Artogomezianol)

3D MOL for NP0025980 (Artogomezianol)

3D SDF for NP0025980 (Artogomezianol)

3D-SDF for NP0025980 (Artogomezianol)

PDB for NP0025980 (Artogomezianol)

3D PDB for NP0025980 (Artogomezianol)

SMILES for NP0025980 (Artogomezianol)

INCHI for NP0025980 (Artogomezianol)

Structure for NP0025980 (Artogomezianol)

3D Structure for NP0025980 (Artogomezianol)