NP-MRD: Showing NP-Card for 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate (NP0201106)

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Record Information

Version

2.0

Created at

2022-09-04 20:05:15 UTC

Updated at

2022-09-04 20:05:15 UTC

NP-MRD ID

NP0201106

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate

Description

5-({[3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenyl 3,4,5-trihydroxybenzoate 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. 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate is found in Melaleuca leucadendra. Based on a literature review very few articles have been published on 5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenyl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222052D          

 78 85  0  0  0  0            999 V2000
   -1.7118    3.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

112119  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0201106

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H34O30/c49-18-1-12(2-19(50)31(18)58)42(66)73-27-8-15(7-24(55)34(27)61)44(68)76-40-39-28(11-72-46(70)16-9-25(56)35(62)37(64)29(16)30-17(47(71)75-39)10-26(57)36(63)38(30)65)74-48(78-45(69)14-5-22(53)33(60)23(54)6-14)41(40)77-43(67)13-3-20(51)32(59)21(52)4-13/h1-10,28,39-41,48-65H,11H2

> <INCHI_KEY>
HIUKMTGTFCEYJU-UHFFFAOYSA-N

> <FORMULA>
C48H34O30

> <MOLECULAR_WEIGHT>
1090.77

> <EXACT_MASS>
1090.113489695

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
95.14658513598393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate

> <JCHEM_LOGP>
5.968764515666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.712196411203906

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.29690390480574

> <JCHEM_PKA_STRONGEST_BASIC>
-4.77331040430951

> <JCHEM_POLAR_SURFACE_AREA>
510.94000000000017

> <JCHEM_REFRACTIVITY>
249.5898

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      -3.195   7.462   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.406   6.510   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.187   4.986   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.757   4.413   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.538   2.889   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.108   2.317   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.889   0.792   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.100  -0.160   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.541   0.220   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.760  -1.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.189  -1.877   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.829  -0.476   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.125   0.357   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.691   1.834   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.665   0.357   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.738   1.895   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.107   2.601   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.180   4.139   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.402   1.768   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.771   2.474   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.329   0.230   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.625  -0.603   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.960  -0.476   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.600  -1.877   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.381  -3.401   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.591  -4.353   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.021  -3.781   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.232  -4.732   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.240  -2.256   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.670  -1.684   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.030  -1.304   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.392  -0.586   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.372  -4.565   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.205  -5.860   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.895  -4.999   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.417  -4.565   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.409  -3.401   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.198  -4.353   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.232  -3.781   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.442  -4.732   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.223  -6.257   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.207  -6.829   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.433  -7.209   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.214  -8.733   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.425  -9.685   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.206 -11.209   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.854  -9.113   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.065 -10.065   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.074  -7.588   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.503  -7.016   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.863  -6.636   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.451  -2.256   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.880  -1.684   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.091  -2.636   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.872  -4.160   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.521  -2.063   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.731  -3.015   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.161  -2.443   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -8.371  -3.395   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -7.380  -0.919   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -8.810  -0.346   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -6.169   0.033   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -6.389   1.558   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -4.740  -0.539   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.102   3.269   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.117   4.793   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.094   5.745   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -1.547   5.365   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -1.766   6.890   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -5.836   7.083   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -7.046   6.131   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -8.476   6.703   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -9.686   5.751   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -8.695   8.227   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0     -10.125   8.800   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -7.484   9.179   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -7.704  10.704   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -6.055   8.607   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   70                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   68                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   65                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   52                                                  
CONECT   11   10   12   37                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   15   24                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31                                                            
CONECT   33   25   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   11   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   43                                                       
CONECT   52   39   10   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   64                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   56                                                       
CONECT   65    6   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66    4   69                                                  
CONECT   69   68                                                            
CONECT   70    2   71   78                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   70                                                       
MASTER        0    0    0    0    0    0    0    0   78    0  170    0
END

View in JSmol

Synonyms

Value	Source
5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₈H₃₄O₃₀

Average Mass

1090.7700 Da

Monoisotopic Mass

1090.11349 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C48H34O30/c49-18-1-12(2-19(50)31(18)58)42(66)73-27-8-15(7-24(55)34(27)61)44(68)76-40-39-28(11-72-46(70)16-9-25(56)35(62)37(64)29(16)30-17(47(71)75-39)10-26(57)36(63)38(30)65)74-48(78-45(69)14-5-22(53)33(60)23(54)6-14)41(40)77-43(67)13-3-20(51)32(59)21(52)4-13/h1-10,28,39-41,48-65H,11H2

InChI Key

HIUKMTGTFCEYJU-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
Melaleuca leucadendra	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
Depside backbone
Hexacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
Dihydroxybenzoic acid
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Phenol ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Benzoyl
Catechol
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Carboxylic acid ester
Lactone
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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

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

162880948

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate (NP0201106)

MOL for NP0201106 (3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate)

3D MOL for NP0201106 (3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate)

3D SDF for NP0201106 (3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate)

3D-SDF for NP0201106 (3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate)

PDB for NP0201106 (3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate)

3D PDB for NP0201106 (3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate)

SMILES for NP0201106 (3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate)

INCHI for NP0201106 (3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate)

Structure for NP0201106 (3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate)

3D Structure for NP0201106 (3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate)