NP-MRD: Showing NP-Card for 4-formyl-3,8-dihydroxy-9-methyl-1,6-bis(1-methyl-1-propenyl)-11H-dibenzo[+ (NP0040758)

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Record Information

Version

1.0

Created at

2021-06-20 22:50:00 UTC

Updated at

2021-06-30 00:14:51 UTC

NP-MRD ID

NP0040758

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-formyl-3,8-dihydroxy-9-methyl-1,6-bis(1-methyl-1-propenyl)-11H-dibenzo[+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL508245 belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). 4-formyl-3,8-dihydroxy-9-methyl-1,6-bis(1-methyl-1-propenyl)-11H-dibenzo[+ is found in BCC 8616. It was first documented in 2006 (Pittayakhajonwut, P., et al.). Based on a literature review very few articles have been published on CHEMBL508245.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100503D          

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     RDKit          3D

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   -1.5407    3.8596    2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    0.1855    3.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    1.9750    5.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    2.9140    4.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    1.3178    5.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  2  0  0  0  0
 20 18  1  0  0  0  0
 15 16  1  0  0  0  0
 14 13  1  0  0  0  0
 16 17  2  0  0  0  0
 26 21  1  0  0  0  0
 16 42  1  0  0  0  0
 27 29  1  0  0  0  0
  9 10  1  0  0  0  0
 13 12  1  0  0  0  0
  5  3  1  0  0  0  0
 29 11  1  0  0  0  0
  3  2  2  0  0  0  0
 21 20  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
 11 12  1  0  0  0  0
  2 33  1  0  0  0  0
 18 15  2  0  0  0  0
 21 22  1  0  0  0  0
 12  5  2  0  0  0  0
 22 23  1  0  0  0  0
 14 26  2  0  0  0  0
 22 24  2  0  0  0  0
  5  6  1  0  0  0  0
 24 25  1  0  0  0  0
 15 14  1  0  0  0  0
 24 48  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 26 27  1  0  0  0  0
 18 19  1  0  0  0  0
  7  9  1  0  0  0  0
 27 28  2  0  0  0  0
 20 44  1  0  0  0  0
  6 37  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
  8 38  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040758

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(\C(=C(/[H])C([H])([H])[H])C([H])([H])[H])=C2OC3=C(C(=C([H])C(O[H])=C3C([H])=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C(=O)OC2=C1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O6/c1-6-11(3)14-8-18(26)16(10-24)21-19(14)23(27)29-20-13(5)17(25)9-15(12(4)7-2)22(20)28-21/h6-10,25-26H,1-5H3/b11-6+,12-7+

> <INCHI_KEY>
GCNRIAIVSOKTDX-GNXRPPCSSA-N

> <FORMULA>
C23H22O6

> <MOLECULAR_WEIGHT>
394.423

> <EXACT_MASS>
394.141638428

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.439932251596616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,12-bis[(2E)-but-2-en-2-yl]-6,14-dihydroxy-7-methyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-15-carbaldehyde

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
6.075979021666667

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.599300641127716

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.092726192340246

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8178235443539656

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
112.91429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,12-bis[(2E)-but-2-en-2-yl]-6,14-dihydroxy-7-methyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-15-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.6935   -5.1585   -2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -4.4611   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -3.5982   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -3.1783   -2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -3.0032   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -3.8214    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -3.3000    2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -4.1038    3.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -1.9598    2.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -1.3829    3.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -1.1513    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673   -1.6579    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.8477   -0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -0.3711   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -0.7745   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -1.5914   -2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -2.0505   -2.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -0.3725   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -0.7474   -1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    0.4490    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611    0.9141    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    1.7736    2.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    3.1918    1.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    1.2322    3.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    1.9087    4.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    0.5120    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    1.1175    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    2.3313    1.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.2345    1.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -4.9884   -2.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -4.8133   -3.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -6.2360   -2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -4.6912   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -3.8148   -3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -2.1480   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -3.2379   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -4.8641    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -4.9943    2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065   -0.9449    3.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -2.1434    4.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -0.6105    4.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -1.7535   -2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -1.3401   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    0.7345    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    3.5994    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    3.2410    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    3.8596    2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    0.1855    3.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    1.9750    5.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    2.9140    4.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    1.3178    5.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  2  0
 20 18  1  0
 15 16  1  0
 14 13  1  0
 16 17  2  0
 26 21  1  0
 16 42  1  0
 27 29  1  0
  9 10  1  0
 13 12  1  0
  5  3  1  0
 29 11  1  0
  3  2  2  0
 21 20  2  0
  2  1  1  0
  3  4  1  0
 11 12  1  0
  2 33  1  0
 18 15  2  0
 21 22  1  0
 12  5  2  0
 22 23  1  0
 14 26  2  0
 22 24  2  0
  5  6  1  0
 24 25  1  0
 15 14  1  0
 24 48  1  0
  6  7  2  0
  7  8  1  0
 26 27  1  0
 18 19  1  0
  7  9  1  0
 27 28  2  0
 20 44  1  0
  6 37  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
  8 38  1  0
 19 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.694  -5.159  -2.770  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.151  -4.461  -1.528  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.178  -3.598  -1.406  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.129  -3.178  -2.492  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.439  -3.003  -0.078  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.990  -3.821   0.922  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.280  -3.300   2.184  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.834  -4.104   3.140  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.032  -1.960   2.490  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.405  -1.383   3.827  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.487  -1.151   1.481  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.167  -1.658   0.216  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.610  -0.848  -0.754  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.366  -0.371  -0.402  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.761  -0.775  -1.129  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.612  -1.591  -2.348  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.598  -2.050  -2.919  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.034  -0.373  -0.708  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.188  -0.747  -1.343  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.185   0.449   0.407  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.061   0.914   1.104  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.285   1.774   2.285  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.678   3.192   1.982  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.115   1.232   3.506  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.300   1.909   4.828  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.220   0.512   0.676  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.426   1.117   1.273  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.560   2.331   1.359  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.378   0.235   1.763  0.00  0.00           O+0
HETATM   30  H   UNK     0      -0.379  -4.988  -2.909  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.198  -4.813  -3.675  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.857  -6.236  -2.672  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.545  -4.691  -0.651  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.066  -3.815  -3.378  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.933  -2.148  -2.805  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.165  -3.238  -2.140  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.202  -4.864   0.698  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.968  -4.994   2.776  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.407  -0.945   3.778  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.392  -2.143   4.614  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.692  -0.611   4.136  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.403  -1.754  -2.741  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.953  -1.340  -2.094  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.188   0.735   0.722  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.067   3.599   1.168  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.729   3.241   1.678  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.541   3.860   2.836  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.822   0.186   3.590  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.339   1.975   5.347  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.718   2.914   4.749  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.982   1.318   5.448  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1   33                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   34   35   36                                             
CONECT    5    3   12    6                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   38                                                       
CONECT    9   11   10    7                                                  
CONECT   10    9   39   40   41                                             
CONECT   11    9   29   12                                                  
CONECT   12   13   11    5                                                  
CONECT   13   14   12                                                       
CONECT   14   13   26   15                                                  
CONECT   15   16   18   14                                                  
CONECT   16   15   17   42                                                  
CONECT   17   16                                                            
CONECT   18   20   15   19                                                  
CONECT   19   18   43                                                       
CONECT   20   18   21   44                                                  
CONECT   21   26   20   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   45   46   47                                             
CONECT   24   22   25   48                                                  
CONECT   25   24   49   50   51                                             
CONECT   26   21   14   27                                                  
CONECT   27   29   26   28                                                  
CONECT   28   27                                                            
CONECT   29   27   11                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   16                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   23                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   25                                                            
CONECT   51   25                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
    0.6935   -5.1585   -2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -4.4611   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -3.5982   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -3.1783   -2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -3.0032   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -3.8214    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -3.3000    2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -4.1038    3.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -1.9598    2.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -1.3829    3.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -1.1513    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673   -1.6579    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.8477   -0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -0.3711   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -0.7745   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -1.5914   -2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -2.0505   -2.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -0.3725   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -0.7474   -1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    0.4490    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611    0.9141    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    1.7736    2.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    3.1918    1.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    1.2322    3.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    1.9087    4.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    0.5120    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    1.1175    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    2.3313    1.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.2345    1.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -4.9884   -2.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -4.8133   -3.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -6.2360   -2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -4.6912   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -3.8148   -3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -2.1480   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -3.2379   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -4.8641    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -4.9943    2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065   -0.9449    3.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -2.1434    4.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -0.6105    4.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -1.7535   -2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -1.3401   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    0.7345    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    3.5994    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    3.2410    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    3.8596    2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    0.1855    3.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    1.9750    5.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    2.9140    4.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    1.3178    5.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  2  0
 20 18  1  0
 15 16  1  0
 14 13  1  0
 16 17  2  0
 26 21  1  0
 16 42  1  0
 27 29  1  0
  9 10  1  0
 13 12  1  0
  5  3  1  0
 29 11  1  0
  3  2  2  0
 21 20  2  0
  2  1  1  0
  3  4  1  0
 11 12  1  0
  2 33  1  0
 18 15  2  0
 21 22  1  0
 12  5  2  0
 22 23  1  0
 14 26  2  0
 22 24  2  0
  5  6  1  0
 24 25  1  0
 15 14  1  0
 24 48  1  0
  6  7  2  0
  7  8  1  0
 26 27  1  0
 18 19  1  0
  7  9  1  0
 27 28  2  0
 20 44  1  0
  6 37  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
  8 38  1  0
 19 43  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₆

Average Mass

394.4230 Da

Monoisotopic Mass

394.14164 Da

IUPAC Name

4,12-bis[(2E)-but-2-en-2-yl]-6,14-dihydroxy-7-methyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-15-carbaldehyde

Traditional Name

4,12-bis[(2E)-but-2-en-2-yl]-6,14-dihydroxy-7-methyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-15-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(\C(=C(/[H])C([H])([H])[H])C([H])([H])[H])=C2OC3=C(C(=C([H])C(O[H])=C3C([H])=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C(=O)OC2=C1C([H])([H])[H]

InChI Identifier

InChI=1S/C23H22O6/c1-6-11(3)14-8-18(26)16(10-24)21-19(14)23(27)29-20-13(5)17(25)9-15(12(4)7-2)22(20)28-21/h6-10,25-26H,1-5H3/b11-6+,12-7+

InChI Key

GCNRIAIVSOKTDX-GNXRPPCSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
BCC 8616	JEOL database	Pittayakhajonwut, P., et al., J. Nat. Prod., 69, 1361 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depsidone
Diaryl ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
1,4-dioxepine
Dioxepine
Aryl-aldehyde
Benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Aldehyde
Organic oxygen compound
Organooxygen compound
Organic oxide
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	5.07	ALOGPS
logP	6.08	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	112.91 m³·mol⁻¹	ChemAxon
Polarizability	41.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

17245244

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16086598

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pittayakhajonwut, P., et al. (2006). Pittayakhajonwut, P., et al., J. Nat. Prod., 69, 1361 (2006). J. Nat. Prod..

Showing NP-Card for 4-formyl-3,8-dihydroxy-9-methyl-1,6-bis(1-methyl-1-propenyl)-11H-dibenzo[+ (NP0040758)

MOL for NP0040758 (4-formyl-3,8-dihydroxy-9-methyl-1,6-bis(1-methyl-1-propenyl)-11H-dibenzo[+)

3D MOL for NP0040758 (4-formyl-3,8-dihydroxy-9-methyl-1,6-bis(1-methyl-1-propenyl)-11H-dibenzo[+)

3D SDF for NP0040758 (4-formyl-3,8-dihydroxy-9-methyl-1,6-bis(1-methyl-1-propenyl)-11H-dibenzo[+)

3D-SDF for NP0040758 (4-formyl-3,8-dihydroxy-9-methyl-1,6-bis(1-methyl-1-propenyl)-11H-dibenzo[+)

PDB for NP0040758 (4-formyl-3,8-dihydroxy-9-methyl-1,6-bis(1-methyl-1-propenyl)-11H-dibenzo[+)

3D PDB for NP0040758 (4-formyl-3,8-dihydroxy-9-methyl-1,6-bis(1-methyl-1-propenyl)-11H-dibenzo[+)

SMILES for NP0040758 (4-formyl-3,8-dihydroxy-9-methyl-1,6-bis(1-methyl-1-propenyl)-11H-dibenzo[+)

INCHI for NP0040758 (4-formyl-3,8-dihydroxy-9-methyl-1,6-bis(1-methyl-1-propenyl)-11H-dibenzo[+)

Structure for NP0040758 (4-formyl-3,8-dihydroxy-9-methyl-1,6-bis(1-methyl-1-propenyl)-11H-dibenzo[+)

3D Structure for NP0040758 (4-formyl-3,8-dihydroxy-9-methyl-1,6-bis(1-methyl-1-propenyl)-11H-dibenzo[+)