NP-MRD: Showing NP-Card for (1r,10s,11s,18r,19s,21r,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-yl 3,4,5-trihydroxybenzoate (NP0245061)

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Record Information

Version

2.0

Created at

2022-09-07 06:00:04 UTC

Updated at

2022-09-07 06:00:04 UTC

NP-MRD ID

NP0245061

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,10s,11s,18r,19s,21r,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-yl 3,4,5-trihydroxybenzoate

Description

[(1R,8S,9S,18R,19R,21S,22S)-7,7,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis(3,4,5-trihydroxybenzoyloxy)-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]Tricosa-4,10,12,14-tetraen-19-yl]methyl 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. (1r,10s,11s,18r,19s,21r,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-yl 3,4,5-trihydroxybenzoate is found in Euphorbia supina. Based on a literature review very few articles have been published on [(1R,8S,9S,18R,19R,21S,22S)-7,7,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis(3,4,5-trihydroxybenzoyloxy)-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁸,¹¹.0⁴,⁹.0¹⁰,¹⁵]Tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072208002D          

 68 75  0  0  1  0            999 V2000
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M  END


  Mrv1652309072208002D          

 68 75  0  0  1  0            999 V2000
    2.0017   -4.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 24 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 37 44  1  0  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 43 55  1  0  0  0  0
 33 56  1  0  0  0  0
  4 56  1  0  0  0  0
 56 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
 60 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245061

> <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)(O)[C@@]4(O)OC5=C([C@@H]34)C(=CC(O)=C5O)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)66-38(58)14-8-23(49)40(59,60)41(61)25(14)24-13(37(57)64-30)7-21(48)29(53)31(24)68-41/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>
BTIDLTNVHZCDPS-HNDUATMSSA-N

> <FORMULA>
C41H30O27

> <MOLECULAR_WEIGHT>
954.664

> <EXACT_MASS>
954.097445706

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
86.9342496243261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10S,11S,18R,19S,21R,22S)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-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>
7.655330599798622

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.660198336538452

> <JCHEM_PKA_STRONGEST_BASIC>
-5.54913758804834

> <JCHEM_POLAR_SURFACE_AREA>
450.2500000000001

> <JCHEM_REFRACTIVITY>
211.47810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S,11S,18R,19S,21R,22S)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-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       3.737  -8.180   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.520  -6.014   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.992  -4.909   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.171  -3.727   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.535  -2.924   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.153  -2.952   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.720  -2.637   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.208  -1.135   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.838  -3.782   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.294  -3.280   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.457  -4.289   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.913  -3.786   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.165  -5.801   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.328  -6.810   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.709  -6.304   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.417  -7.816   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.546  -5.294   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.588  -1.358   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.221  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.659   1.021   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.911   2.074   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.572   3.608   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.315   4.537   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.940   4.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.917   5.965   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.239   6.754   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.217   8.294   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.584   6.004   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.906   6.794   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.607   4.464   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.952   3.714   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.285   3.675   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.748  -1.221   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.004  -1.326   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.236  -2.016   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.905  -0.018   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.140  -3.091   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.832  -1.713   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.177  -0.547   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.091   0.495   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.701  -0.865   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.568   0.833   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.645  -2.613   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.255  -3.715   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.094  -5.130   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.822  -6.839   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.889  -7.913   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.391  -7.596   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.286  -9.065   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.793  -6.111   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.665  -5.815   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.028  -7.484   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.620  -4.809   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.193  -3.967   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       3.866  -2.893   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.981  -2.750   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.916  -3.864   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       2.511  -3.408   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.201  -1.738   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       1.553  -4.788   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.066  -6.239   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.066  -7.410   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       1.580  -8.862   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -0.448  -7.129   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.449  -8.300   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -0.962  -5.678   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.476  -5.397   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       0.038  -4.507   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   56                                                  
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                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   24                                                       
CONECT   33   19   34   56                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   55                                                  
CONECT   44   43   37   45                                                  
CONECT   45   44   46   53                                                  
CONECT   46   45    2   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50   45   54   55                                             
CONECT   54   53                                                            
CONECT   55   53   43                                                       
CONECT   56   33    4   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

Value	Source
[(1R,8S,9S,18R,19R,21S,22S)-7,7,8,12,13-Pentahydroxy-3,6,16-trioxo-21,22-bis(3,4,5-trihydroxybenzoyloxy)-2,17,20,23-tetraoxapentacyclo[16.3.1.1,.0,.0,]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₁H₃₀O₂₇

Average Mass

954.6640 Da

Monoisotopic Mass

954.09745 Da

IUPAC Name

(1R,10S,11S,18R,19S,21R,22S)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-yl 3,4,5-trihydroxybenzoate

Traditional Name

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)(O)[C@@]4(O)OC5=C([C@@H]34)C(=CC(O)=C5O)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)66-38(58)14-8-23(49)40(59,60)41(61)25(14)24-13(37(57)64-30)7-21(48)29(53)31(24)68-41/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

BTIDLTNVHZCDPS-HNDUATMSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia supina	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
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Benzenetriol
Pyrogallol derivative
Coumaran
Benzoic acid or derivatives
Benzoyl
Cyclohexenone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Cyclic ketone
Hemiacetal
Ketone
Lactone
Acetal
Carboxylic acid derivative
Carbonyl hydrate
Organoheterocyclic compound
Oxacycle
Polyol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
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	2.93	ChemAxon
pKa (Strongest Acidic)	5.66	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	10	ChemAxon
Refractivity	211.48 m³·mol⁻¹	ChemAxon
Polarizability	86.93 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

162974504

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,10s,11s,18r,19s,21r,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-yl 3,4,5-trihydroxybenzoate (NP0245061)

MOL for NP0245061 ((1r,10s,11s,18r,19s,21r,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0245061 ((1r,10s,11s,18r,19s,21r,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0245061 ((1r,10s,11s,18r,19s,21r,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0245061 ((1r,10s,11s,18r,19s,21r,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-yl 3,4,5-trihydroxybenzoate)

PDB for NP0245061 ((1r,10s,11s,18r,19s,21r,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0245061 ((1r,10s,11s,18r,19s,21r,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0245061 ((1r,10s,11s,18r,19s,21r,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0245061 ((1r,10s,11s,18r,19s,21r,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-yl 3,4,5-trihydroxybenzoate)

Structure for NP0245061 ((1r,10s,11s,18r,19s,21r,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0245061 ((1r,10s,11s,18r,19s,21r,22s)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-22-(3,4,5-trihydroxybenzoyloxy)-21-[(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-19-yl 3,4,5-trihydroxybenzoate)