NP-MRD: Showing NP-Card for 7,14-dimethoxy-3,10-dioxo-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl 3,4,5-trihydroxybenzoate (NP0261417)

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Record Information

Version

2.0

Created at

2022-09-08 03:51:28 UTC

Updated at

2022-09-08 03:51:28 UTC

NP-MRD ID

NP0261417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,14-dimethoxy-3,10-dioxo-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl 3,4,5-trihydroxybenzoate

Description

4-(Beta-D-Xylopyranosyloxy)-4'-(galloyloxy)-5,5'-dimethoxy-6,6'-dihydroxybiphenyl-2,2'-dicarboxylic acid 2,6':2',6-Dilactone 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. 7,14-dimethoxy-3,10-dioxo-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl 3,4,5-trihydroxybenzoate is found in Terminalia superba. Based on a literature review very few articles have been published on 4-(beta-D-Xylopyranosyloxy)-4'-(galloyloxy)-5,5'-dimethoxy-6,6'-dihydroxybiphenyl-2,2'-dicarboxylic acid 2,6':2',6-Dilactone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205512D          

 44 49  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309082205512D          

 44 49  0  0  1  0            999 V2000
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   -1.8711    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    1.3184    0.0000 C   0  0  1  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  2  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  1  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
    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  1  0  0  0
 26 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  2  0  0  0  0
 18 43  1  0  0  0  0
 43 44  1  0  0  0  0
 22 44  1  0  0  0  0
 38 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0261417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC(=O)C3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=C(OC)C4=C3C2=C(C=C1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)O4

> <INCHI_IDENTIFIER>
InChI=1S/C28H22O16/c1-38-21-14(41-25(35)8-3-11(29)18(32)12(30)4-8)5-9-16-17-10(27(37)43-23(16)21)6-15(22(39-2)24(17)44-26(9)36)42-28-20(34)19(33)13(31)7-40-28/h3-6,13,19-20,28-34H,7H2,1-2H3/t13-,19+,20-,28+/m1/s1

> <INCHI_KEY>
OASBOHQYIQPMAV-FIISUJFNSA-N

> <FORMULA>
C28H22O16

> <MOLECULAR_WEIGHT>
614.468

> <EXACT_MASS>
614.090784628

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
57.01304967757071

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,14-dimethoxy-3,10-dioxo-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
0.724282148

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.245349955339341

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.06201286063602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985239845277

> <JCHEM_POLAR_SURFACE_AREA>
237.19999999999996

> <JCHEM_REFRACTIVITY>
141.5188

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7,14-dimethoxy-3,10-dioxo-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       8.057   2.461   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.827   1.127   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.057  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.367  -1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.137  -0.206   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.367   1.127   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.677  -0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.447   1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.987   1.127   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.757   2.461   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.757  -0.206   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.297  -0.206   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.987  -1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.757  -2.874   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.447  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.057  -2.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.747  -4.207   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.517  -5.541   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.207  -4.207   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.127  -4.207   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.413  -4.207   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.413  -1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.183  -0.206   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.723  -0.206   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.493   1.127   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.723   2.461   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.493   3.795   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.183   2.461   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.413   3.795   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.413   1.127   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.127   1.127   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.207   1.127   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.437   2.461   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.747   1.127   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   44  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   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    8                                                       
CONECT   17    4   18                                                       
CONECT   18   17   19   43                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28   36                                                  
CONECT   36   35                                                            
CONECT   37   26   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41    3   43                                                  
CONECT   43   42   18   44                                                  
CONECT   44   43   22   38                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
4-(b-D-Xylopyranosyloxy)-4'-(galloyloxy)-5,5'-dimethoxy-6,6'-dihydroxybiphenyl-2,2'-dicarboxylate 2,6':2',6-dilactone	Generator
4-(b-D-Xylopyranosyloxy)-4'-(galloyloxy)-5,5'-dimethoxy-6,6'-dihydroxybiphenyl-2,2'-dicarboxylic acid 2,6':2',6-dilactone	Generator
4-(beta-D-Xylopyranosyloxy)-4'-(galloyloxy)-5,5'-dimethoxy-6,6'-dihydroxybiphenyl-2,2'-dicarboxylate 2,6':2',6-dilactone	Generator
4-(Β-D-xylopyranosyloxy)-4'-(galloyloxy)-5,5'-dimethoxy-6,6'-dihydroxybiphenyl-2,2'-dicarboxylate 2,6':2',6-dilactone	Generator
4-(Β-D-xylopyranosyloxy)-4'-(galloyloxy)-5,5'-dimethoxy-6,6'-dihydroxybiphenyl-2,2'-dicarboxylic acid 2,6':2',6-dilactone	Generator

Chemical Formula

C₂₈H₂₂O₁₆

Average Mass

614.4680 Da

Monoisotopic Mass

614.09078 Da

IUPAC Name

7,14-dimethoxy-3,10-dioxo-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl 3,4,5-trihydroxybenzoate

Traditional Name

7,14-dimethoxy-3,10-dioxo-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=C2OC(=O)C3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=C(OC)C4=C3C2=C(C=C1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)O4

InChI Identifier

InChI=1S/C28H22O16/c1-38-21-14(41-25(35)8-3-11(29)18(32)12(30)4-8)5-9-16-17-10(27(37)43-23(16)21)6-15(22(39-2)24(17)44-26(9)36)42-28-20(34)19(33)13(31)7-40-28/h3-6,13,19-20,28-34H,7H2,1-2H3/t13-,19+,20-,28+/m1/s1

InChI Key

OASBOHQYIQPMAV-FIISUJFNSA-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
Terminalia superba	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
Galloyl ester
Gallic acid or derivatives
Coumarin
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Glycosyl compound
Isocoumarin
O-glycosyl compound
2-benzopyran
1-benzopyran
Benzoate ester
Benzopyran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
Anisole
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Secondary alcohol
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Acetal
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
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	0.72	ChemAxon
pKa (Strongest Acidic)	8.06	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	237.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.52 m³·mol⁻¹	ChemAxon
Polarizability	57.01 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

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

25058607

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,14-dimethoxy-3,10-dioxo-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl 3,4,5-trihydroxybenzoate (NP0261417)

MOL for NP0261417 (7,14-dimethoxy-3,10-dioxo-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0261417 (7,14-dimethoxy-3,10-dioxo-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0261417 (7,14-dimethoxy-3,10-dioxo-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0261417 (7,14-dimethoxy-3,10-dioxo-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl 3,4,5-trihydroxybenzoate)

PDB for NP0261417 (7,14-dimethoxy-3,10-dioxo-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0261417 (7,14-dimethoxy-3,10-dioxo-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0261417 (7,14-dimethoxy-3,10-dioxo-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0261417 (7,14-dimethoxy-3,10-dioxo-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl 3,4,5-trihydroxybenzoate)

Structure for NP0261417 (7,14-dimethoxy-3,10-dioxo-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0261417 (7,14-dimethoxy-3,10-dioxo-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl 3,4,5-trihydroxybenzoate)