NP-MRD: Showing NP-Card for 7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran (NP0164707)

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Record Information

Version

2.0

Created at

2022-09-02 23:38:22 UTC

Updated at

2022-09-02 23:38:22 UTC

NP-MRD ID

NP0164707

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran

Description

7-Methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3E)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3E)-pent-3-en-1-yl]-1-benzofuran belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran is found in Ligularia virgaurea. Based on a literature review very few articles have been published on 7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3E)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3E)-pent-3-en-1-yl]-1-benzofuran.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201382D          

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  Mrv1652309032201382D          

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  6  7  2  0  0  0  0
  7  8  1  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  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  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
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 10 27  2  0  0  0  0
 22 27  1  0  0  0  0
  9 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164707

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC=C(C)C2=C(C(C)=C1CC\C=C\C)C1=C2C(C)=COC2=C(OC)C(CC\C=C\C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O4/c1-9-11-13-15-23-21(5)27(25-19(3)17-35-31(25)29(23)33-7)28-22(6)24(16-14-12-10-2)30(34-8)32-26(28)20(4)18-36-32/h9-12,17-18H,13-16H2,1-8H3/b11-9+,12-10+

> <INCHI_KEY>
FCNAAPMEAZOBQJ-WGDLNXRISA-N

> <FORMULA>
C32H38O4

> <MOLECULAR_WEIGHT>
486.652

> <EXACT_MASS>
486.277009704

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
57.837533853878256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3E)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3E)-pent-3-en-1-yl]-1-benzofuran

> <ALOGPS_LOGP>
8.72

> <JCHEM_LOGP>
9.536609790666667

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5158675945289026

> <JCHEM_POLAR_SURFACE_AREA>
44.74000000000001

> <JCHEM_REFRACTIVITY>
151.0912

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3E)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3E)-pent-3-en-1-yl]-1-benzofuran

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.132   2.016   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.465  -2.604   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.941  -1.139   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.370  -3.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.465  -5.096   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   28                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   13   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   10   22                                                  
CONECT   28    9   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33    6   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₄

Average Mass

486.6520 Da

Monoisotopic Mass

486.27701 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C2OC=C(C)C2=C(C(C)=C1CC\C=C\C)C1=C2C(C)=COC2=C(OC)C(CC\C=C\C)=C1C

InChI Identifier

InChI=1S/C32H38O4/c1-9-11-13-15-23-21(5)27(25-19(3)17-35-31(25)29(23)33-7)28-22(6)24(16-14-12-10-2)30(34-8)32-26(28)20(4)18-36-32/h9-12,17-18H,13-16H2,1-8H3/b11-9+,12-10+

InChI Key

FCNAAPMEAZOBQJ-WGDLNXRISA-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
Ligularia virgaurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
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	8.72	ALOGPS
logS	-5.5	ALOGPS

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

102094449

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran (NP0164707)

MOL for NP0164707 (7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran)

3D MOL for NP0164707 (7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran)

3D SDF for NP0164707 (7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran)

3D-SDF for NP0164707 (7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran)

PDB for NP0164707 (7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran)

3D PDB for NP0164707 (7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran)

SMILES for NP0164707 (7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran)

INCHI for NP0164707 (7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran)

Structure for NP0164707 (7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran)

3D Structure for NP0164707 (7-methoxy-4-{7-methoxy-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran-4-yl}-3,5-dimethyl-6-[(3e)-pent-3-en-1-yl]-1-benzofuran)