NP-MRD: Showing NP-Card for ethyl (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(1e)-3-{[(2r)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate (NP0315387)

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Record Information

Version

2.0

Created at

2022-09-11 13:59:39 UTC

Updated at

2022-09-11 13:59:39 UTC

NP-MRD ID

NP0315387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(1e)-3-{[(2r)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate

Description

(2S)-2alpha-(3,4-Dihydroxyphenyl)-4-[(E)-3-[(R)-1-(methoxycarbonyl)-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-7-hydroxy-2,3-dihydrobenzofuran-3beta-carboxylic acid ethyl ester belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on (2S)-2alpha-(3,4-Dihydroxyphenyl)-4-[(E)-3-[(R)-1-(methoxycarbonyl)-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-7-hydroxy-2,3-dihydrobenzofuran-3beta-carboxylic acid ethyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112215592D          

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M  END

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  Mrv1652309112215592D          

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   -3.2948    3.3682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8823    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    6.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    4.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    4.0827    0.0000 C   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  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315387

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)[C@@H]1[C@H](OC2=C(O)C=CC(\C=C\C(=O)O[C@H](CC3=CC=C(O)C(O)=C3)C(=O)OC)=C12)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H28O12/c1-3-40-30(38)26-25-16(5-10-20(33)28(25)42-27(26)17-6-9-19(32)22(35)14-17)7-11-24(36)41-23(29(37)39-2)13-15-4-8-18(31)21(34)12-15/h4-12,14,23,26-27,31-35H,3,13H2,1-2H3/b11-7+/t23-,26+,27-/m1/s1

> <INCHI_KEY>
MONRRGJOOZMWNB-VDOWOWKESA-N

> <FORMULA>
C30H28O12

> <MOLECULAR_WEIGHT>
580.542

> <EXACT_MASS>
580.158076342

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.3379965169898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(1E)-3-{[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate

> <JCHEM_LOGP>
4.394266427333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.396381303847424

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.87919937354519

> <JCHEM_PKA_STRONGEST_BASIC>
-4.961636772772919

> <JCHEM_POLAR_SURFACE_AREA>
189.28

> <JCHEM_REFRACTIVITY>
147.35930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(1E)-3-{[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.450   6.529   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.481   5.385   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.987   5.705   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.018   4.560   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.542   3.096   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.524   4.880   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.682   6.126   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.150   6.287   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.380   7.621   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.150   8.955   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.380  10.288   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.840  10.288   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.070  11.622   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.070   8.955   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.530   8.955   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.840   7.621   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   34                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24   14   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28    8   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    7   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33    6   35                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2a-(3,4-Dihydroxyphenyl)-4-[(e)-3-[(R)-1-(methoxycarbonyl)-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-7-hydroxy-2,3-dihydrobenzofuran-3b-carboxylate ethyl ester	Generator
(2S)-2a-(3,4-Dihydroxyphenyl)-4-[(e)-3-[(R)-1-(methoxycarbonyl)-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-7-hydroxy-2,3-dihydrobenzofuran-3b-carboxylic acid ethyl ester	Generator
(2S)-2alpha-(3,4-Dihydroxyphenyl)-4-[(e)-3-[(R)-1-(methoxycarbonyl)-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-7-hydroxy-2,3-dihydrobenzofuran-3beta-carboxylate ethyl ester	Generator
(2S)-2Α-(3,4-dihydroxyphenyl)-4-[(e)-3-[(R)-1-(methoxycarbonyl)-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-7-hydroxy-2,3-dihydrobenzofuran-3β-carboxylate ethyl ester	Generator
(2S)-2Α-(3,4-dihydroxyphenyl)-4-[(e)-3-[(R)-1-(methoxycarbonyl)-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-7-hydroxy-2,3-dihydrobenzofuran-3β-carboxylic acid ethyl ester	Generator

Chemical Formula

C₃₀H₂₈O₁₂

Average Mass

580.5420 Da

Monoisotopic Mass

580.15808 Da

IUPAC Name

ethyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(1E)-3-{[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate

Traditional Name

ethyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(1E)-3-{[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)[C@@H]1[C@H](OC2=C(O)C=CC(\C=C\C(=O)O[C@H](CC3=CC=C(O)C(O)=C3)C(=O)OC)=C12)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C30H28O12/c1-3-40-30(38)26-25-16(5-10-20(33)28(25)42-27(26)17-6-9-19(32)22(35)14-17)7-11-24(36)41-23(29(37)39-2)13-15-4-8-18(31)21(34)12-15/h4-12,14,23,26-27,31-35H,3,13H2,1-2H3/b11-7+/t23-,26+,27-/m1/s1

InChI Key

MONRRGJOOZMWNB-VDOWOWKESA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Coumaran
Tricarboxylic acid or derivatives
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Ether
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.39	ChemAxon
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	147.36 m³·mol⁻¹	ChemAxon
Polarizability	57.34 Å³	ChemAxon
Number of Rings	4	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

9767067

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11592305

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(1e)-3-{[(2r)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate (NP0315387)

MOL for NP0315387 (ethyl (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(1e)-3-{[(2r)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate)

3D MOL for NP0315387 (ethyl (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(1e)-3-{[(2r)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate)

3D SDF for NP0315387 (ethyl (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(1e)-3-{[(2r)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate)

3D-SDF for NP0315387 (ethyl (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(1e)-3-{[(2r)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate)

PDB for NP0315387 (ethyl (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(1e)-3-{[(2r)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate)

3D PDB for NP0315387 (ethyl (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(1e)-3-{[(2r)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate)

SMILES for NP0315387 (ethyl (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(1e)-3-{[(2r)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate)

INCHI for NP0315387 (ethyl (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(1e)-3-{[(2r)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate)

Structure for NP0315387 (ethyl (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(1e)-3-{[(2r)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate)

3D Structure for NP0315387 (ethyl (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(1e)-3-{[(2r)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate)