NP-MRD: Showing NP-Card for 13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate (NP0204266)

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Record Information

Version

2.0

Created at

2022-09-04 23:54:35 UTC

Updated at

2022-09-04 23:54:35 UTC

NP-MRD ID

NP0204266

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

Description

13-(3-Acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(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 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. 13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate is found in Syzygium aromaticum. 13-(3-Acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(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 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503332D          

 67 73  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241503332D          

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M  END
> <DATABASE_ID>
NP0204266

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=C(O)C=C(O)C(C2OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O25/c1-10(43)24-15(44)8-16(45)27(32(24)56)36-38(67-40(60)12-4-19(48)29(53)20(49)5-12)37(66-39(59)11-2-17(46)28(52)18(47)3-11)35-23(64-36)9-63-41(61)13-6-21(50)30(54)33(57)25(13)26-14(42(62)65-35)7-22(51)31(55)34(26)58/h2-8,23,35-38,44-58H,9H2,1H3

> <INCHI_KEY>
BFPRZXFAVHXMRP-UHFFFAOYSA-N

> <FORMULA>
C42H32O25

> <MOLECULAR_WEIGHT>
936.693

> <EXACT_MASS>
936.12326653

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
85.08978204570539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(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 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.775271545333333

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.794207569469487

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.355756432674137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.609510505097634

> <JCHEM_POLAR_SURFACE_AREA>
434.9500000000001

> <JCHEM_REFRACTIVITY>
217.65879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(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 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -6.722  -0.165   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.512  -1.117   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.731  -2.642   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.082  -0.545   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.863   0.979   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.074   1.931   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.433   1.552   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.223   0.600   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.207   1.172   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.442  -0.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.232  -1.877   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.895  -0.658   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.691  -7.492   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.462  -6.136   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.786  -4.924   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.108  -7.974   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.102  -8.926   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.117 -10.450   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.094 -11.402   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.547 -11.023   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.766 -12.547   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.757 -10.071   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.187 -10.643   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.538  -8.546   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.100  -5.498   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.889  -6.450   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.529  -6.070   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.748  -7.594   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.178  -8.167   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.397  -9.691   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -6.389  -7.215   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -7.818  -7.787   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -6.169  -5.690   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -7.380  -4.738   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -4.740  -5.118   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.872  -1.497   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -3.091  -3.021   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   66                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   66                                                  
CONECT   11   10   12   53                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   39                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18   27                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   27   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   13   40                                                  
CONECT   40   39   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   44                                                       
CONECT   53   40   11   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   57                                                       
CONECT   66   10    4   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₂H₃₂O₂₅

Average Mass

936.6930 Da

Monoisotopic Mass

936.12327 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(O)C=C(O)C(C2OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O

InChI Identifier

InChI=1S/C42H32O25/c1-10(43)24-15(44)8-16(45)27(32(24)56)36-38(67-40(60)12-4-19(48)29(53)20(49)5-12)37(66-39(59)11-2-17(46)28(52)18(47)3-11)35-23(64-36)9-63-41(61)13-6-21(50)30(54)33(57)25(13)26-14(42(62)65-35)7-22(51)31(55)34(26)58/h2-8,23,35-38,44-58H,9H2,1H3

InChI Key

BFPRZXFAVHXMRP-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
Syzygium aromaticum	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
Tetracarboxylic acid or derivatives
Alkyl-phenylketone
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Glycosyl compound
Acylphloroglucinol derivative
C-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phloroglucinol derivative
Benzenetriol
Pyrogallol derivative
Phenylketone
Acetophenone
Benzoyl
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Lactone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Ether
Organic oxide
Organic oxygen compound
Organooxygen 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	3.31	ALOGPS
logP	4.78	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	434.95 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	217.66 m³·mol⁻¹	ChemAxon
Polarizability	85.09 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate (NP0204266)

MOL for NP0204266 (13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0204266 (13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0204266 (13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0204266 (13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

PDB for NP0204266 (13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0204266 (13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0204266 (13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0204266 (13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

Structure for NP0204266 (13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0204266 (13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)