NP-MRD: Showing NP-Card for (2e)-3-[(2r,3s)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal (NP0148439)

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Record Information

Version

2.0

Created at

2022-09-02 04:11:19 UTC

Updated at

2022-09-02 04:11:19 UTC

NP-MRD ID

NP0148439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-[(2r,3s)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

Description

CHEMBL225532 belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (2e)-3-[(2r,3s)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal is found in Tarenna attenuata. Based on a literature review very few articles have been published on CHEMBL225532.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206112D          

 58 62  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0148439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2O[C@H]([C@H](CO)C2=CC(\C=C\C=O)=C1)C1=CC(OC)=C(OC(CO)C(O)C2=CC(OC)=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H48O16/c1-50-29-14-23(9-10-28(29)47)37(48)35(20-45)56-41-31(52-3)15-24(16-32(41)53-4)38(49)36(21-46)57-42-33(54-5)17-25(18-34(42)55-6)39-27(19-44)26-12-22(8-7-11-43)13-30(51-2)40(26)58-39/h7-18,27,35-39,44-49H,19-21H2,1-6H3/b8-7+/t27-,35?,36?,37?,38?,39+/m1/s1

> <INCHI_KEY>
ZCFXYUOLSAFDRL-ZXJVSXSISA-N

> <FORMULA>
C42H48O16

> <MOLECULAR_WEIGHT>
808.83

> <EXACT_MASS>
808.294235466

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
84.634394160421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(2R,3S)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
1.9764493919999997

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.044085462893307

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908514774307465

> <JCHEM_PKA_STRONGEST_BASIC>
-2.71530892592219

> <JCHEM_POLAR_SURFACE_AREA>
221.51999999999995

> <JCHEM_REFRACTIVITY>
209.25329999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(2R,3S)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.870 -13.306   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.640 -11.972   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -11.870 -10.639   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.640  -9.305   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.870  -7.971   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.640  -6.638   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -14.180  -6.638   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -11.870  -5.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.640  -3.970   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -14.180  -3.970   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0     -10.330  -5.304   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.560  -3.970   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.330  -2.637   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -11.870  -2.637   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -12.640  -1.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.560  -1.303   0.000  0.00  0.00           C+0
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HETATM   18  C   UNK     0      -7.250   0.031   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.020   1.365   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.940   1.365   0.000  0.00  0.00           C+0
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HETATM   27  C   UNK     0      -2.630   2.698   0.000  0.00  0.00           C+0
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HETATM   29  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.592  -2.073   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.680  -5.158   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.400  -3.970   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.630  -5.304   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.250  -2.637   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.020  -3.970   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.250  -5.304   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.020  -6.638   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.330  -7.971   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.560  -9.305   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.330 -10.639   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -9.560 -11.972   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   52                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   51                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   48                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   47                                                  
CONECT   30   29   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   37   43                                                       
CONECT   43   42   32   44                                                  
CONECT   44   43   30   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   29   48                                                       
CONECT   48   47   24   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   17   52                                                       
CONECT   52   51   12   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55    5   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₈O₁₆

Average Mass

808.8300 Da

Monoisotopic Mass

808.29424 Da

IUPAC Name

(2E)-3-[(2R,3S)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C2O[C@H]([C@H](CO)C2=CC(\C=C\C=O)=C1)C1=CC(OC)=C(OC(CO)C(O)C2=CC(OC)=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)C(OC)=C1

InChI Identifier

InChI=1S/C42H48O16/c1-50-29-14-23(9-10-28(29)47)37(48)35(20-45)56-41-31(52-3)15-24(16-32(41)53-4)38(49)36(21-46)57-42-33(54-5)17-25(18-34(42)55-6)39-27(19-44)26-12-22(8-7-11-43)13-30(51-2)40(26)58-39/h7-18,27,35-39,44-49H,19-21H2,1-6H3/b8-7+/t27-,35?,36?,37?,38?,39+/m1/s1

InChI Key

ZCFXYUOLSAFDRL-ZXJVSXSISA-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
Tarenna attenuata	LOTUS Database	35616633

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
Norlignan skeleton
Neolignan skeleton
Cinnamaldehyde
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Benzofuran
Coumaran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated aldehyde
Enal
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Aromatic alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aldehyde
Organooxygen compound
Primary alcohol
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	3.04	ALOGPS
logP	1.98	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	221.52 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	209.25 m³·mol⁻¹	ChemAxon
Polarizability	84.63 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

17344032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16216401

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-3-[(2r,3s)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal (NP0148439)

MOL for NP0148439 ((2e)-3-[(2r,3s)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal)

3D MOL for NP0148439 ((2e)-3-[(2r,3s)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal)

3D SDF for NP0148439 ((2e)-3-[(2r,3s)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal)

3D-SDF for NP0148439 ((2e)-3-[(2r,3s)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal)

PDB for NP0148439 ((2e)-3-[(2r,3s)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal)

3D PDB for NP0148439 ((2e)-3-[(2r,3s)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal)

SMILES for NP0148439 ((2e)-3-[(2r,3s)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal)

INCHI for NP0148439 ((2e)-3-[(2r,3s)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal)

Structure for NP0148439 ((2e)-3-[(2r,3s)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal)

3D Structure for NP0148439 ((2e)-3-[(2r,3s)-2-(4-{[1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal)