NP-MRD: Showing NP-Card for (1r,10r,18r,19r,21s,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate (NP0255802)

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Record Information

Version

2.0

Created at

2022-09-07 20:25:32 UTC

Updated at

2022-09-07 20:25:32 UTC

NP-MRD ID

NP0255802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,10r,18r,19r,21s,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate

Description

Terchebin 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. (1r,10r,18r,19r,21s,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate is found in Euphorbia helioscopia, Euphorbia hirta, Euphorbia supina, Macaranga tanarius and Mallotus japonicus. (1r,10r,18r,19r,21s,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate was first documented in 2018 (PMID: 30061530). Based on a literature review very few articles have been published on Terchebin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222252D          

 68 75  0  0  1  0            999 V2000
    1.9593   -4.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -3.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2542   -1.9416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6150   -1.4204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1485   -2.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0873   -0.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -4.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -4.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8012   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  2 31  1  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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    1.2924   -0.0750   -0.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072222252D          

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M  END
> <DATABASE_ID>
NP0255802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]2OC(=O)C3=CC(O)=C(O)C4=C3[C@@H]3C(=CC(=O)C(O)(O)C3(O)O4)C(=O)O[C@H]1[C@@H]2OC(=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)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-37(57)13-7-21(48)29(53)31-24(13)25-14(38(58)64-30)8-23(49)40(59,60)41(25,61)68-31/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25+,30-,32+,33-,39+,41?/m1/s1

> <INCHI_KEY>
NUPTUAXNMUIMFS-MIHIQLSESA-N

> <FORMULA>
C41H30O27

> <MOLECULAR_WEIGHT>
954.664

> <EXACT_MASS>
954.097445706

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
84.66767219742383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10R,18R,19R,21S,22S)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1^{8,11}.0^{4,9}.0^{10,15}]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
2.9272553809999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.65538095259025

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.667963982143981

> <JCHEM_PKA_STRONGEST_BASIC>
-5.54913758805169

> <JCHEM_POLAR_SURFACE_AREA>
450.2500000000001

> <JCHEM_REFRACTIVITY>
211.4781

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10R,18R,19R,21S,22S)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1^{8,11}.0^{4,9}.0^{10,15}]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       3.657  -8.157   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.430  -5.919   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.898  -4.810   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.075  -3.624   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.881  -2.651   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.010  -3.840   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.377  -3.427   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.030  -1.542   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.437  -4.799   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.389  -6.148   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.375  -7.583   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.023  -8.981   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.159  -7.446   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.045  -8.705   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.806  -6.049   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.340  -5.911   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.080  -4.789   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.644  -1.122   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.900  -1.233   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.134  -1.928   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.225  -1.341   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.239  -3.007   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.934  -1.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.071  -0.462   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.003   0.854   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.596  -0.775   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.961   1.058   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.153  -2.427   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.158  -3.627   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.002  -5.039   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.863  -6.573   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.804  -7.820   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.305  -7.499   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.162  -8.983   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.704  -6.012   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.887  -7.340   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.269  -6.884   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.526  -4.714   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.207  -3.967   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.511  -3.149   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.115  -0.461   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.440   1.070   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.872   1.835   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.469   1.533   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.883   3.458   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.546   4.223   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.539   5.763   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.202   6.527   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.870   6.538   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.863   8.078   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.207   5.774   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.537   6.550   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.213   4.234   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.484  -1.251   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.436  -2.818   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.007  -3.175   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.546  -2.616   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.846  -3.488   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      11.871  -5.101   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      13.222  -2.677   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.208  -1.137   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.535  -0.355   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      14.521   1.185   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      15.875  -1.113   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      17.202  -0.331   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      15.889  -2.653   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      17.230  -3.411   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      14.562  -3.435   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   55                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9                                                       
CONECT   18    5   19   41                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   40                                                  
CONECT   29   28   22   30                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30    2   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   30   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   28                                                       
CONECT   41   18   42   54                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   53                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   45                                                       
CONECT   54   41   55                                                       
CONECT   55   54    4   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   68                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   60                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₃₀O₂₇

Average Mass

954.6640 Da

Monoisotopic Mass

954.09745 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]2OC(=O)C3=CC(O)=C(O)C4=C3[C@@H]3C(=CC(=O)C(O)(O)C3(O)O4)C(=O)O[C@H]1[C@@H]2OC(=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)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-37(57)13-7-21(48)29(53)31-24(13)25-14(38(58)64-30)8-23(49)40(59,60)41(25,61)68-31/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25+,30-,32+,33-,39+,41?/m1/s1

InChI Key

NUPTUAXNMUIMFS-MIHIQLSESA-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
Euphorbia helioscopia	LOTUS Database	35616633
Euphorbia hirta	LOTUS Database	35616633
Euphorbia supina	LOTUS Database	35616633
Macaranga tanarius	LOTUS Database	35616633
Mallotus japonicus	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
Saccharolipid
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
Benzoate ester
Coumaran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Cyclohexenone
Benzenoid
Monosaccharide
Oxane
Monocyclic benzene moiety
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Cyclic ketone
Oxacycle
Organoheterocyclic compound
Polyol
Carbonyl hydrate
Carboxylic acid derivative
Acetal
Aldehyde
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00002928

Chemspider ID

2341422

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084341

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yamada H, Wakamori S, Hirokane T, Ikeuchi K, Matsumoto S: Structural Revisions in Natural Ellagitannins. Molecules. 2018 Jul 30;23(8). pii: molecules23081901. doi: 10.3390/molecules23081901. [PubMed:30061530 ]
LOTUS database [Link]

Showing NP-Card for (1r,10r,18r,19r,21s,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate (NP0255802)

MOL for NP0255802 ((1r,10r,18r,19r,21s,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0255802 ((1r,10r,18r,19r,21s,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0255802 ((1r,10r,18r,19r,21s,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0255802 ((1r,10r,18r,19r,21s,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate)

PDB for NP0255802 ((1r,10r,18r,19r,21s,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0255802 ((1r,10r,18r,19r,21s,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0255802 ((1r,10r,18r,19r,21s,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0255802 ((1r,10r,18r,19r,21s,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate)

Structure for NP0255802 ((1r,10r,18r,19r,21s,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0255802 ((1r,10r,18r,19r,21s,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-19-[(3,4,5-trihydroxybenzoyloxy)methyl]-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,14-tetraen-22-yl 3,4,5-trihydroxybenzoate)