NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate (NP0304742)

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Record Information

Version

1.0

Created at

2022-09-10 20:03:27 UTC

Updated at

2022-09-10 20:03:28 UTC

NP-MRD ID

NP0304742

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate

Description

3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate is found in Scorzonera humilis. 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181500072D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004181500072D          

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    6.2102    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 27 37  2  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
  9 38  2  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304742

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC(=O)C2=CC3=C(CCC4=CC=C(O)C=C4)C(OC4OC(CO)C(O)C(O)C4O)=CC=C3O2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O15/c30-10-19-21(33)23(35)25(37)28(42-19)41-16-7-8-17-15(14(16)6-3-12-1-4-13(32)5-2-12)9-18(40-17)27(39)44-29-26(38)24(36)22(34)20(11-31)43-29/h1-2,4-5,7-9,19-26,28-38H,3,6,10-11H2

> <INCHI_KEY>
YNQVYIPIVGQAMR-UHFFFAOYSA-N

> <FORMULA>
C29H34O15

> <MOLECULAR_WEIGHT>
622.576

> <EXACT_MASS>
622.189770395

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.15969070990784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.6969508896666664

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.905008901942985

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27227223082259

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938303484313

> <JCHEM_POLAR_SURFACE_AREA>
249.19999999999996

> <JCHEM_REFRACTIVITY>
144.90840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  O   UNK     0       4.300  -6.638   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.530  -5.304   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.990  -5.304   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.220  -3.970   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.320  -3.970   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.090  -2.637   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.090   0.031   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.925  -0.533   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.259   0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.259   1.777   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.592   2.547   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.592  -0.533   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.926   0.237   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.592  -2.073   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.926  -2.843   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.259  -4.383   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.591  -9.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.258  -9.773   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.258 -11.313   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.924  -9.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.924  -7.463   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.090  -5.304   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.630  -5.304   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.320  -6.638   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.090  -7.971   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.220  -6.638   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.990  -7.971   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   37                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
CONECT   27   14   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
CONECT   37   27   11   38                                                  
CONECT   38   37    9                                                       
CONECT   39    5   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    3   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylic acid	Generator

Chemical Formula

C₂₉H₃₄O₁₅

Average Mass

622.5760 Da

Monoisotopic Mass

622.18977 Da

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC(=O)C2=CC3=C(CCC4=CC=C(O)C=C4)C(OC4OC(CO)C(O)C(O)C4O)=CC=C3O2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H34O15/c30-10-19-21(33)23(35)25(37)28(42-19)41-16-7-8-17-15(14(16)6-3-12-1-4-13(32)5-2-12)9-18(40-17)27(39)44-29-26(38)24(36)22(34)20(11-31)43-29/h1-2,4-5,7-9,19-26,28-38H,3,6,10-11H2

InChI Key

YNQVYIPIVGQAMR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scorzonera humilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Furoic acid ester
Benzofuran
Furoic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Furan
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
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	-0.23	ALOGPS
logP	-0.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	10.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	249.2 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	144.91 m³·mol⁻¹	ChemAxon
Polarizability	61.16 Å³	ChemAxon
Number of Rings	5	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

73157332

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate (NP0304742)

MOL for NP0304742 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate)

3D MOL for NP0304742 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate)

3D SDF for NP0304742 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate)

3D-SDF for NP0304742 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate)

PDB for NP0304742 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate)

3D PDB for NP0304742 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate)

SMILES for NP0304742 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate)

INCHI for NP0304742 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate)

Structure for NP0304742 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate)

3D Structure for NP0304742 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate)