NP-MRD: Showing NP-Card for 1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraen-10-yl 3,4,5-trihydroxybenzoate (NP0182045)

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Record Information

Version

2.0

Created at

2022-09-03 20:40:02 UTC

Updated at

2022-09-03 20:40:02 UTC

NP-MRD ID

NP0182045

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraen-10-yl 3,4,5-trihydroxybenzoate

Description

1,18,19,23,23-Pentahydroxy-2,5,15-trioxo-10,11-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]Tetracosa-3,16,18,20-tetraen-12-yl 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. 1,18,19,23,23-Pentahydroxy-2,5,15-trioxo-10,11-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]Tetracosa-3,16,18,20-tetraen-12-yl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512182D          

 68 75  0  0  0  0            999 V2000
   10.6791    0.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 98105  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171512182D          

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M  END
> <DATABASE_ID>
NP0182045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(=O)C4(O)OC5=C(O)C(O)=CC(=C5C3C4(O)O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2

> <INCHI_KEY>
QFJVFTCFAZSXCY-UHFFFAOYSA-N

> <FORMULA>
C41H30O27

> <MOLECULAR_WEIGHT>
954.664

> <EXACT_MASS>
954.097445706

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
85.08698136459972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16(21),17,19-tetraen-10-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.9272553809999993

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.653149219438976

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.684885524636398

> <JCHEM_PKA_STRONGEST_BASIC>
-5.549137588051679

> <JCHEM_POLAR_SURFACE_AREA>
450.2500000000001

> <JCHEM_REFRACTIVITY>
211.47809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16(21),17,19-tetraen-10-yl 3,4,5-trihydroxybenzoate

> <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  O   UNK     0      19.934   1.034   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      18.541   1.689   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.276   0.811   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.883   1.467   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.754   3.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.019   3.880   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.890   5.415   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      18.412   3.224   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      19.677   4.103   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.618   0.588   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.225   1.244   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.747  -0.947   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.482  -1.826   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.089  -1.170   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.824  -2.049   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.745  -0.470   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.601   0.637   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.060   0.571   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.536   2.019   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.768  -0.416   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.582   0.650   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.072   0.104   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.918   1.123   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.713  -1.471   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.202  -1.175   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.449  -3.086   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.633  -4.237   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.409  -5.787   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.968  -6.329   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.577  -6.786   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.301  -8.301   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.020  -6.264   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.292  -4.749   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.705  -4.075   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.757  -2.536   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.035  -4.824   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.953  -3.583   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.346  -4.239   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.475  -5.774   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.868  -6.429   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.133  -5.551   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.997  -7.964   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.390  -8.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.519 -10.154   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.913 -10.810   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.254 -11.033   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.383 -12.568   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.861 -10.377   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.596 -11.256   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.732  -8.843   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.611  -3.360   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.004  -4.016   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      16.269  -3.137   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.140  -1.603   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      17.662  -3.793   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.927  -2.914   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.320  -3.570   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      21.585  -2.691   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      20.449  -5.105   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      21.842  -5.761   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      19.184  -5.984   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      19.313  -7.518   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      17.791  -5.328   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.107  -3.660   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.375  -2.005   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.070  -1.768   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       5.888  -0.463   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       4.817  -0.248   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   51                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   65                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   66                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   64                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   64                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   15   38                                                  
CONECT   38   37   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42                                                       
CONECT   51   38   13   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   63                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   55                                                       
CONECT   64   33   27   65                                                  
CONECT   65   64   20   66                                                  
CONECT   66   65   24   67   68                                             
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END

View in JSmol

Synonyms

Value	Source
1,18,19,23,23-Pentahydroxy-2,5,15-trioxo-10,11-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0,.0,.0,]tetracosa-3,16,18,20-tetraen-12-yl 3,4,5-trihydroxybenzoic acid	Generator
1,18,19,23,23-Pentahydroxy-2,5,15-trioxo-10,11-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraen-12-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₁H₃₀O₂₇

Average Mass

954.6640 Da

Monoisotopic Mass

954.09745 Da

IUPAC Name

1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16(21),17,19-tetraen-10-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(=O)C4(O)OC5=C(O)C(O)=CC(=C5C3C4(O)O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2

InChI Key

QFJVFTCFAZSXCY-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

Not Available

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
Saccharolipid
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
Dihydroxybenzoic acid
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
1-benzopyran
Benzopyran
Benzoate ester
Chromane
Benzoic acid or derivatives
Benzenetriol
Pyrogallol derivative
Benzoyl
Cyclohexenone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Ketone
Hemiacetal
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid derivative
Carbonyl hydrate
Acetal
Organoheterocyclic compound
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Organooxygen 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
logP	2.55	ALOGPS
logP	2.93	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	5.68	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	450.25 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	211.48 m³·mol⁻¹	ChemAxon
Polarizability	85.09 Å³	ChemAxon
Number of Rings	8	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

5089887

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraen-10-yl 3,4,5-trihydroxybenzoate (NP0182045)

MOL for NP0182045 (1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraen-10-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0182045 (1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraen-10-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0182045 (1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraen-10-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0182045 (1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraen-10-yl 3,4,5-trihydroxybenzoate)

PDB for NP0182045 (1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraen-10-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0182045 (1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraen-10-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0182045 (1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraen-10-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0182045 (1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraen-10-yl 3,4,5-trihydroxybenzoate)

Structure for NP0182045 (1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraen-10-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0182045 (1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraen-10-yl 3,4,5-trihydroxybenzoate)