NP-MRD: Showing NP-Card for 2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol (NP0262942)

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Record Information

Version

2.0

Created at

2022-09-08 05:57:52 UTC

Updated at

2022-09-08 05:57:52 UTC

NP-MRD ID

NP0262942

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol

Description

2-Methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol 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 2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082207572D          

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 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 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
 29 31  1  0  0  0  0
  5 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262942

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC(C(OCCC(C)C)C2=CC(C=CCOCCC(C)C)=C1)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O6/c1-19(2)11-14-33-13-7-8-21-16-23-28(26(17-21)32-6)35-27(29(23)34-15-12-20(3)4)22-9-10-24(30)25(18-22)31-5/h7-10,16-20,27,29-30H,11-15H2,1-6H3

> <INCHI_KEY>
BWSBORINMLRUII-UHFFFAOYSA-N

> <FORMULA>
C29H40O6

> <MOLECULAR_WEIGHT>
484.633

> <EXACT_MASS>
484.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.26236135777884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol

> <JCHEM_LOGP>
6.452454379333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.907907229166979

> <JCHEM_PKA_STRONGEST_BASIC>
-3.76947129314834

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
139.70969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol

> <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  C   UNK     0     -11.197  12.677   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.657  12.677   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.887  11.344   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.347  11.344   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.577  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.037  10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.132  11.256   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.132   8.764   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.608   7.299   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.577   6.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.053   4.690   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.023   3.546   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.516   3.866   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.499   2.081   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.347   8.676   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.887   8.676   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.657  10.010   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -11.197  10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   13   24                                                       
CONECT   24   23    8   25                                                  
CONECT   25   24    6   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    5   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    3   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₆

Average Mass

484.6330 Da

Monoisotopic Mass

484.28249 Da

IUPAC Name

2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol

Traditional Name

2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol

CAS Registry Number

Not Available

SMILES

COC1=C2OC(C(OCCC(C)C)C2=CC(C=CCOCCC(C)C)=C1)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C29H40O6/c1-19(2)11-14-33-13-7-8-21-16-23-28(26(17-21)32-6)35-27(29(23)34-15-12-20(3)4)22-9-10-24(30)25(18-22)31-5/h7-10,16-20,27,29-30H,11-15H2,1-6H3

InChI Key

BWSBORINMLRUII-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

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
Methoxyphenol
Coumaran
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
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	6.45	ChemAxon
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	139.71 m³·mol⁻¹	ChemAxon
Polarizability	57.26 Å³	ChemAxon
Number of Rings	3	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

162866758

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol (NP0262942)

MOL for NP0262942 (2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol)

3D MOL for NP0262942 (2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol)

3D SDF for NP0262942 (2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol)

3D-SDF for NP0262942 (2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol)

PDB for NP0262942 (2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol)

3D PDB for NP0262942 (2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol)

SMILES for NP0262942 (2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol)

INCHI for NP0262942 (2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol)

Structure for NP0262942 (2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol)

3D Structure for NP0262942 (2-methoxy-4-[7-methoxy-3-(3-methylbutoxy)-5-[3-(3-methylbutoxy)prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]phenol)