NP-MRD: Showing NP-Card for 3-[6-({[(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid (NP0230060)

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Record Information

Version

2.0

Created at

2022-09-06 10:23:19 UTC

Updated at

2022-09-06 10:23:19 UTC

NP-MRD ID

NP0230060

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[6-({[(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

Description

CHEMBL1096300 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) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 3-[6-({[(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid is found in Tamarix nilotica. Based on a literature review very few articles have been published on CHEMBL1096300.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062212232D          

 69 75  0  0  1  0            999 V2000
   -6.4301   -3.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8983   -3.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324   -4.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150   -5.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -4.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4218   -1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  1  0  0  0  0
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M  END

     RDKit          3D

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


  Mrv1652309062212232D          

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M  END
> <DATABASE_ID>
NP0230060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2O)[C@H]1OC(=O)C1=C(OC2=CC(=CC(O)=C2O)C(O)=O)C(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H30O28/c42-13-1-8(36(57)58)2-18(23(13)48)65-32-12(6-17(46)27(52)31(32)56)40(62)69-35-34(68-39(61)11-5-16(45)26(51)30(55)22(11)47)33-19(66-41(35)63)7-64-37(59)9-3-14(43)24(49)28(53)20(9)21-10(38(60)67-33)4-15(44)25(50)29(21)54/h1-6,19,33-35,41-56,63H,7H2,(H,57,58)/t19-,33-,34+,35-,41-/m1/s1

> <INCHI_KEY>
WPJMAYJIGJACCS-MCUYVTBYSA-N

> <FORMULA>
C41H30O28

> <MOLECULAR_WEIGHT>
970.663

> <EXACT_MASS>
970.092360326

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
85.53242476765016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[6-({[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

> <JCHEM_LOGP>
3.5770299886666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
6.635354778417869

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9204213809924586

> <JCHEM_PKA_STRONGEST_BASIC>
-5.910946651449085

> <JCHEM_POLAR_SURFACE_AREA>
484.64000000000016

> <JCHEM_REFRACTIVITY>
217.50010000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[6-({[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0     -12.003  -6.251   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.792  -5.299   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -11.012  -3.775   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -9.363  -5.871   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.144  -7.396   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.714  -7.968   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.495  -9.492   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.503  -7.016   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.074  -7.588   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.722  -5.492   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.512  -4.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.731  -3.015   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.521  -2.063   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.091  -2.636   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.872  -4.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.880  -1.684   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.451  -2.256   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.760  -1.304   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.541   0.220   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.889   0.792   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.100  -0.160   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.108   2.317   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.538   2.889   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.757   4.413   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.187   4.986   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.547   5.365   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.766   6.890   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.117   4.793   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.094   5.745   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.102   3.269   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.532   2.696   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.189  -1.877   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.829  -0.476   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.125   0.357   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.691   1.834   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.665   0.357   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.738   1.895   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.107   2.601   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.180   4.139   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.402   1.768   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.771   2.474   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.329   0.230   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.625  -0.603   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.960  -0.476   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.600  -1.877   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.381  -3.401   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.591  -4.353   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.021  -3.781   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.232  -4.732   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.240  -2.256   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.670  -1.684   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.030  -1.304   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.392  -0.586   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.372  -4.565   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.205  -5.860   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.895  -4.999   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.417  -4.565   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.409  -3.401   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.198  -4.353   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -0.232  -3.781   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.442  -4.732   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -4.740  -0.539   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.169   0.033   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -6.389   1.558   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -7.380  -0.919   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -8.810  -0.346   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -7.161  -2.443   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -8.371  -3.395   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -8.152  -4.919   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   69                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   69                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   67                                                  
CONECT   13   12   14   62                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   60                                                  
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   31                                                  
CONECT   31   30                                                            
CONECT   32   18   33   58                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   36   45                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   45   53                                                  
CONECT   53   52                                                            
CONECT   54   46   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   32   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   17   61                                                  
CONECT   61   60                                                            
CONECT   62   13   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   12   68                                                  
CONECT   68   67                                                            
CONECT   69   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₃₀O₂₈

Average Mass

970.6630 Da

Monoisotopic Mass

970.09236 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2O)[C@H]1OC(=O)C1=C(OC2=CC(=CC(O)=C2O)C(O)=O)C(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C41H30O28/c42-13-1-8(36(57)58)2-18(23(13)48)65-32-12(6-17(46)27(52)31(32)56)40(62)69-35-34(68-39(61)11-5-16(45)26(51)30(55)22(11)47)33-19(66-41(35)63)7-64-37(59)9-3-14(43)24(49)28(53)20(9)21-10(38(60)67-33)4-15(44)25(50)29(21)54/h1-6,19,33-35,41-56,63H,7H2,(H,57,58)/t19-,33-,34+,35-,41-/m1/s1

InChI Key

WPJMAYJIGJACCS-MCUYVTBYSA-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
Tamarix nilotica	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) 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
Ubiquinol skeleton
Galloyl ester
Diphenylether
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
Dihydroxybenzoic acid
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Diaryl ether
Salicylic acid or derivatives
Hydroxybenzoic acid
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid
Benzoic acid or derivatives
5-unsubstituted pyrrogallol
Phenoxy compound
Benzoyl
Catechol
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Lactone
Hemiacetal
Carboxylic acid ester
Ether
Carboxylic acid
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen 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

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

24671390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46886884

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[6-({[(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid (NP0230060)

MOL for NP0230060 (3-[6-({[(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D MOL for NP0230060 (3-[6-({[(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D SDF for NP0230060 (3-[6-({[(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D-SDF for NP0230060 (3-[6-({[(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

PDB for NP0230060 (3-[6-({[(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D PDB for NP0230060 (3-[6-({[(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

SMILES for NP0230060 (3-[6-({[(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

INCHI for NP0230060 (3-[6-({[(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

Structure for NP0230060 (3-[6-({[(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D Structure for NP0230060 (3-[6-({[(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)