NP-MRD: Showing NP-Card for 6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione (NP0239136)

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Record Information

Version

2.0

Created at

2022-09-06 22:39:35 UTC

Updated at

2022-09-06 22:39:36 UTC

NP-MRD ID

NP0239136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

Description

6,7,14-Trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]Hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione is found in Brainea insignis and Euphorbia tirucalli. 6,7,14-Trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]Hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520352D          

 46 51  0  0  0  0            999 V2000
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  9 46  1  0  0  0  0
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M  END

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171520352D          

 46 51  0  0  0  0            999 V2000
    5.9664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  0  0  0  0
 13 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 45  1  0  0  0  0
  5 45  2  0  0  0  0
 45 46  1  0  0  0  0
  9 46  1  0  0  0  0
 37 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0239136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3C(OC(=O)C4=C3C(OC2=O)=C(OC)C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C4)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O17/c1-8-16(30)18(32)20(34)28(42-8)41-7-13-17(31)19(33)21(35)29(44-13)43-12-6-10-15-14-9(26(36)46-25(15)23(12)40-4)5-11(38-2)22(39-3)24(14)45-27(10)37/h5-6,8,13,16-21,28-35H,7H2,1-4H3

> <INCHI_KEY>
OTHVXIIXNQEQPH-UHFFFAOYSA-N

> <FORMULA>
C29H32O17

> <MOLECULAR_WEIGHT>
652.558

> <EXACT_MASS>
652.16394957

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
62.3967890785393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-1.5383891863333332

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.439538531208218

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91201197811478

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
238.58999999999997

> <JCHEM_REFRACTIVITY>
147.06850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      11.137  -0.206   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.367  -1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.057  -2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -4.207   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.517  -5.541   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.207  -4.207   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.127  -4.207   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.413  -4.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.413  -1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.183  -0.206   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.723  -0.206   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.493   1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.033   1.127   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.803  -0.206   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.343  -0.206   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.113  -1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.653  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.423  -2.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.423  -0.206   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -11.963  -0.206   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.653   1.127   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.423   2.461   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.113   1.127   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.343   2.461   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.723   2.461   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.493   3.795   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.183   2.461   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.413   3.795   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.413   1.127   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.127   1.127   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.207   1.127   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.437   2.461   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.747   1.127   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.057  -0.206   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.827   1.127   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.367   1.127   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   46                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   36                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20   29                                                  
CONECT   29   28                                                            
CONECT   30   17   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   15   35                                                  
CONECT   35   34                                                            
CONECT   36   13   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41    3   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   41    5   46                                                  
CONECT   46   45    9   37                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂O₁₇

Average Mass

652.5580 Da

Monoisotopic Mass

652.16395 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3C(OC(=O)C4=C3C(OC2=O)=C(OC)C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C4)=C1OC

InChI Identifier

InChI=1S/C29H32O17/c1-8-16(30)18(32)20(34)28(42-8)41-7-13-17(31)19(33)21(35)29(44-13)43-12-6-10-15-14-9(26(36)46-25(15)23(12)40-4)5-11(38-2)22(39-3)24(14)45-27(10)37/h5-6,8,13,16-21,28-35H,7H2,1-4H3

InChI Key

OTHVXIIXNQEQPH-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
Brainea insignis	LOTUS Database	35616633
Euphorbia tirucalli	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Phenolic glycoside
Coumarin
Disaccharide
Glycosyl compound
Isocoumarin
O-glycosyl compound
Benzopyran
1-benzopyran
2-benzopyran
Anisole
Pyranone
Alkyl aryl ether
Pyran
Oxane
Benzenoid
Heteroaromatic compound
Secondary alcohol
Lactone
Polyol
Organoheterocyclic compound
Acetal
Ether
Oxacycle
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
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	0.29	ALOGPS
logP	-1.5	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	238.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.07 m³·mol⁻¹	ChemAxon
Polarizability	62.4 Å³	ChemAxon
Number of Rings	6	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

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

14132410

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione (NP0239136)

MOL for NP0239136 (6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

3D MOL for NP0239136 (6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

3D SDF for NP0239136 (6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

3D-SDF for NP0239136 (6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

PDB for NP0239136 (6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

3D PDB for NP0239136 (6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

SMILES for NP0239136 (6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

INCHI for NP0239136 (6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

Structure for NP0239136 (6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)

3D Structure for NP0239136 (6,7,14-trimethoxy-13-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione)