NP-MRD: Showing NP-Card for (10r,11r,12r,13s,15r)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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 (NP0269859)

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Record Information

Version

2.0

Created at

2022-09-08 15:28:47 UTC

Updated at

2022-09-08 15:28:47 UTC

NP-MRD ID

NP0269859

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10r,11r,12r,13s,15r)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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

(10R,11R,12R,13S,15R)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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. (10r,11r,12r,13s,15r)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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 Balanophora tobiracola. Based on a literature review very few articles have been published on (10R,11R,12R,13S,15R)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217282D          

 64 70  0  0  1  0            999 V2000
   -1.1248   -2.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
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  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
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M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
   -2.2420    2.8664    1.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010    3.3306    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082217282D          

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M  END
> <DATABASE_ID>
NP0269859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H34O22/c43-16-4-1-14(2-5-16)3-6-20(44)30-21(45)9-17(10-22(30)46)61-42-36(56)38(64-39(57)15-7-23(47)31(51)24(48)8-15)37-27(62-42)13-60-40(58)18-11-25(49)32(52)34(54)28(18)29-19(41(59)63-37)12-26(50)33(53)35(29)55/h1-2,4-5,7-12,27,36-38,42-43,45-56H,3,6,13H2/t27-,36-,37-,38-,42-/m1/s1

> <INCHI_KEY>
PLESAOGBVATPML-VHBRHXFYSA-N

> <FORMULA>
C42H34O22

> <MOLECULAR_WEIGHT>
890.712

> <EXACT_MASS>
890.154172735

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
83.36689269040696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R,12R,13S,15R)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
5.655263636333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.917054518091151

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.419012386757929

> <JCHEM_PKA_STRONGEST_BASIC>
-4.661635533793786

> <JCHEM_POLAR_SURFACE_AREA>
377.42

> <JCHEM_REFRACTIVITY>
212.22400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11R,12R,13S,15R)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0      -2.100  -5.498   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.889  -6.450   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.232  -1.877   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.442  -0.925   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.223   0.600   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.433   1.552   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.214   3.076   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.425   4.028   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.785   3.648   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.565   5.173   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.776   6.125   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.864   5.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.083   7.269   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.513   7.842   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.732   9.366   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.162   9.938   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.373   8.986   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.802   9.559   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.153   7.462   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.724   6.890   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.426   2.696   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.856   3.269   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.207   1.172   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.895  -0.658   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.691  -7.492   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.108  -7.974   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.102  -8.926   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.117 -10.450   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.094 -11.402   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.547 -11.023   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.766 -12.547   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.757 -10.071   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.187 -10.643   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -2.538  -8.546   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   55                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   28                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   25                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   13   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    9                                                       
CONECT   28    7   29                                                       
CONECT   29   28   30   55                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   34   43                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43   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   43   51                                                  
CONECT   51   50                                                            
CONECT   52   44   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   29    4                                                  
CONECT   56    2   57   64                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   56                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

View in JSmol

Synonyms

Value	Source
(10R,11R,12R,13S,15R)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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

Chemical Formula

C₄₂H₃₄O₂₂

Average Mass

890.7120 Da

Monoisotopic Mass

890.15417 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C42H34O22/c43-16-4-1-14(2-5-16)3-6-20(44)30-21(45)9-17(10-22(30)46)61-42-36(56)38(64-39(57)15-7-23(47)31(51)24(48)8-15)37-27(62-42)13-60-40(58)18-11-25(49)32(52)34(54)28(18)29-19(41(59)63-37)12-26(50)33(53)35(29)55/h1-2,4-5,7-12,27,36-38,42-43,45-56H,3,6,13H2/t27-,36-,37-,38-,42-/m1/s1

InChI Key

PLESAOGBVATPML-VHBRHXFYSA-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
Balanophora tobiracola	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
Flavonoid o-glycoside
2'-hydroxy-dihydrochalcone
Cinnamylphenol
Linear 1,3-diarylpropanoid
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Galloyl ester
Alkyl-phenylketone
Gallic acid or derivatives
Alkyl glycoside
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Butyrophenone
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Phenylketone
Pyrogallol derivative
Tricarboxylic acid or derivatives
Aryl ketone
Resorcinol
Phenoxy compound
Benzoyl
Phenol ether
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Lactone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Aldehyde
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

9472483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11297504

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10r,11r,12r,13s,15r)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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 (NP0269859)

MOL for NP0269859 ((10r,11r,12r,13s,15r)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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 NP0269859 ((10r,11r,12r,13s,15r)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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 NP0269859 ((10r,11r,12r,13s,15r)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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 NP0269859 ((10r,11r,12r,13s,15r)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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 NP0269859 ((10r,11r,12r,13s,15r)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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 NP0269859 ((10r,11r,12r,13s,15r)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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 NP0269859 ((10r,11r,12r,13s,15r)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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 NP0269859 ((10r,11r,12r,13s,15r)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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 NP0269859 ((10r,11r,12r,13s,15r)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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 NP0269859 ((10r,11r,12r,13s,15r)-13-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-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)