NP-MRD: Showing NP-Card for 2-{5-[(1s,3ar,4s,6ar)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one (NP0190908)

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Record Information

Version

2.0

Created at

2022-09-04 07:39:51 UTC

Updated at

2022-09-04 07:39:51 UTC

NP-MRD ID

NP0190908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{5-[(1s,3ar,4s,6ar)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

Description

Herpetetrone belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-{5-[(1s,3ar,4s,6ar)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one is found in Herpetospermum pedunculosum. 2-{5-[(1s,3ar,4s,6ar)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one was first documented in 2008 (PMID: 18506728). Based on a literature review very few articles have been published on Herpetetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209392D          

 53 59  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309042209392D          

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 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC(C(CO)C2=CC(=C1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2C1=CC(OC)=C(O)C(=C1)C(CO)C(=O)C1=CC=C(O)C(OC)=C1)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O13/c1-47-31-11-19(5-7-29(31)43)35(45)25(15-41)23-9-21(13-33(49-3)36(23)46)37-27-17-52-38(28(27)18-51-37)22-10-24-26(16-42)39(53-40(24)34(14-22)50-4)20-6-8-30(44)32(12-20)48-2/h5-14,25-28,37-39,41-44,46H,15-18H2,1-4H3/t25?,26?,27-,28-,37+,38+,39?/m0/s1

> <INCHI_KEY>
FZLRBYMBYSTTFS-MKSRZFMYSA-N

> <FORMULA>
C40H42O13

> <MOLECULAR_WEIGHT>
730.763

> <EXACT_MASS>
730.262541412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
74.92153392760397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5-[(1S,3aR,4S,6aR)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

> <JCHEM_LOGP>
2.9493625190000023

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.4694646653285

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.207722918049704

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7158594249469212

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999998

> <JCHEM_REFRACTIVITY>
191.83849999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[(1S,3aR,4S,6aR)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.107  -9.227   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.601  -8.907   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.571 -10.051   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.064  -9.731   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.034 -10.875   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.527 -10.555   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.497 -11.700   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.051  -9.091   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.082  -7.946   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.606  -6.481   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.545  -8.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.069  -7.306   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.563  -6.986   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.087  -5.521   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.992  -4.275   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.087  -3.029   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.378  -3.505   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.842  -3.029   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.318  -1.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.288  -0.420   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.764   1.045   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.733   2.189   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.209   3.654   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.270   1.365   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.300   0.220   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.824  -1.244   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.707   0.847   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.041   0.077   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.375   0.847   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.546   2.378   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.691   3.409   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.370   4.915   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.515   5.946   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.980   5.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.124   6.500   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.300   3.963   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.764   3.487   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.085   1.981   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.155   2.933   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.040   2.698   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.747  -4.275   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.842  -5.521   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.378  -5.045   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.532  -8.130   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.008  -9.595   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.022 -10.739   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.454 -12.204   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.515  -9.915   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.991 -11.379   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.510 -12.340   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.016 -12.660   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.046 -11.516   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -11.553 -11.836   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   48                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   43                                                  
CONECT   18   17   19   41                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   40                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   19                                                       
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   40                                                  
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   31                                                       
CONECT   40   30   24                                                       
CONECT   41   18   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   14   17                                                  
CONECT   44   13   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   11   49                                                  
CONECT   49   48                                                            
CONECT   50    5   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51    3   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₃

Average Mass

730.7630 Da

Monoisotopic Mass

730.26254 Da

IUPAC Name

2-{5-[(1S,3aR,4S,6aR)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C2OC(C(CO)C2=CC(=C1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2C1=CC(OC)=C(O)C(=C1)C(CO)C(=O)C1=CC=C(O)C(OC)=C1)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C40H42O13/c1-47-31-11-19(5-7-29(31)43)35(45)25(15-41)23-9-21(13-33(49-3)36(23)46)37-27-17-52-38(28(27)18-51-37)22-10-24-26(16-42)39(53-40(24)34(14-22)50-4)20-6-8-30(44)32(12-20)48-2/h5-14,25-28,37-39,41-44,46H,15-18H2,1-4H3/t25?,26?,27-,28-,37+,38+,39?/m0/s1

InChI Key

FZLRBYMBYSTTFS-MKSRZFMYSA-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
Herpetospermum pedunculosum	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
Furanoid lignan
Neolignan skeleton
Norlignan skeleton
Furofuran lignan skeleton
Stilbene
Alkyl-phenylketone
Methoxyphenol
Benzofuran
Phenylketone
Coumaran
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
Benzoyl
Phenol ether
Anisole
Methoxybenzene
Furofuran
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Beta-hydroxy ketone
Monocyclic benzene moiety
Oxolane
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	2.95	ChemAxon
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	191.84 m³·mol⁻¹	ChemAxon
Polarizability	74.92 Å³	ChemAxon
Number of Rings	7	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

101890596

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cong LB, Yuan HL, Wang Q, Li XY, Gong QF, Xiao XH: Simultaneous determination of seven bioactive lignans in Herpetospermum caudigerum by RP-HPLC method. Biomed Chromatogr. 2008 Oct;22(10):1084-90. doi: 10.1002/bmc.1028. [PubMed:18506728 ]
LOTUS database [Link]

Showing NP-Card for 2-{5-[(1s,3ar,4s,6ar)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one (NP0190908)

MOL for NP0190908 (2-{5-[(1s,3ar,4s,6ar)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one)

3D MOL for NP0190908 (2-{5-[(1s,3ar,4s,6ar)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one)

3D SDF for NP0190908 (2-{5-[(1s,3ar,4s,6ar)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one)

3D-SDF for NP0190908 (2-{5-[(1s,3ar,4s,6ar)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one)

PDB for NP0190908 (2-{5-[(1s,3ar,4s,6ar)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one)

3D PDB for NP0190908 (2-{5-[(1s,3ar,4s,6ar)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one)

SMILES for NP0190908 (2-{5-[(1s,3ar,4s,6ar)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one)

INCHI for NP0190908 (2-{5-[(1s,3ar,4s,6ar)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one)

Structure for NP0190908 (2-{5-[(1s,3ar,4s,6ar)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one)

3D Structure for NP0190908 (2-{5-[(1s,3ar,4s,6ar)-4-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-3-methoxyphenyl}-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one)