NP-MRD: Showing NP-Card for 4,4',8,8',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-1,1'-biphenalene (NP0281684)

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Record Information

Version

2.0

Created at

2022-09-09 08:10:58 UTC

Updated at

2022-09-09 08:10:58 UTC

NP-MRD ID

NP0281684

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4',8,8',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-1,1'-biphenalene

Description

4,4',8,8',9,9'-Hexamethoxy-3,3'-bis(4-methoxyphenyl)-4H,4'H,5H,5'H,6H,6'H-1,1'-biphenalene belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. 4,4',8,8',9,9'-Hexamethoxy-3,3'-bis(4-methoxyphenyl)-4H,4'H,5H,5'H,6H,6'H-1,1'-biphenalene is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171505092D          

 54 61  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  3 26  1  0  0  0  0
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  6 27  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004171505092D          

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    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 48 51  1  0  0  0  0
 28 51  2  0  0  0  0
 51 52  1  0  0  0  0
 39 52  2  0  0  0  0
 43 52  1  0  0  0  0
 40 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281684

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CCC2=CC(OC)=C(OC)C3=C(C=C(C4=CC=C(OC)C=C4)C1=C23)C1=CC(C2=CC=C(OC)C=C2)=C2C(CCC3=C2C1=C(OC)C(OC)=C3)OC

> <INCHI_IDENTIFIER>
InChI=1S/C46H46O8/c1-47-29-15-9-25(10-16-29)31-23-33(43-39-27(13-19-35(49-3)41(31)39)21-37(51-5)45(43)53-7)34-24-32(26-11-17-30(48-2)18-12-26)42-36(50-4)20-14-28-22-38(52-6)46(54-8)44(34)40(28)42/h9-12,15-18,21-24,35-36H,13-14,19-20H2,1-8H3

> <INCHI_KEY>
GTCZXNMTRDTHBW-UHFFFAOYSA-N

> <FORMULA>
C46H46O8

> <MOLECULAR_WEIGHT>
726.866

> <EXACT_MASS>
726.319268441

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
81.859713273194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[3,7,8-trimethoxy-4-(4-methoxyphenyl)-2,3-dihydro-1H-phenalen-6-yl]-2,3-dihydro-1H-phenalene

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.787849776666668

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6581104031493843

> <JCHEM_POLAR_SURFACE_AREA>
73.84000000000002

> <JCHEM_REFRACTIVITY>
211.44199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,6-trimethoxy-7-(4-methoxyphenyl)-9-[4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-5,6-dihydro-4H-phenalene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   27                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   18                                                       
CONECT   26   17    3   27                                                  
CONECT   27   26    6   14                                                  
CONECT   28   15   29   51                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   31                                                       
CONECT   39   30   40   52                                                  
CONECT   40   39   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   28   52                                                  
CONECT   52   51   39   43                                                  
CONECT   53   40   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₄₆O₈

Average Mass

726.8660 Da

Monoisotopic Mass

726.31927 Da

IUPAC Name

1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[3,7,8-trimethoxy-4-(4-methoxyphenyl)-2,3-dihydro-1H-phenalen-6-yl]-2,3-dihydro-1H-phenalene

Traditional Name

1,2,6-trimethoxy-7-(4-methoxyphenyl)-9-[4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-5,6-dihydro-4H-phenalene

CAS Registry Number

Not Available

SMILES

COC1CCC2=CC(OC)=C(OC)C3=C(C=C(C4=CC=C(OC)C=C4)C1=C23)C1=CC(C2=CC=C(OC)C=C2)=C2C(CCC3=C2C1=C(OC)C(OC)=C3)OC

InChI Identifier

InChI=1S/C46H46O8/c1-47-29-15-9-25(10-16-29)31-23-33(43-39-27(13-19-35(49-3)41(31)39)21-37(51-5)45(43)53-7)34-24-32(26-11-17-30(48-2)18-12-26)42-36(50-4)20-14-28-22-38(52-6)46(54-8)44(34)40(28)42/h9-12,15-18,21-24,35-36H,13-14,19-20H2,1-8H3

InChI Key

GTCZXNMTRDTHBW-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 lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Neolignan skeleton
Phenylnaphthalene
Phenalane
Naphthalene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Dialkyl ether
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	7	ALOGPS
logP	8.79	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	73.84 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	211.44 m³·mol⁻¹	ChemAxon
Polarizability	81.86 Å³	ChemAxon
Number of Rings	8	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

21726994

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,4',8,8',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-1,1'-biphenalene (NP0281684)

MOL for NP0281684 (4,4',8,8',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-1,1'-biphenalene)

3D MOL for NP0281684 (4,4',8,8',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-1,1'-biphenalene)

3D SDF for NP0281684 (4,4',8,8',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-1,1'-biphenalene)

3D-SDF for NP0281684 (4,4',8,8',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-1,1'-biphenalene)

PDB for NP0281684 (4,4',8,8',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-1,1'-biphenalene)

3D PDB for NP0281684 (4,4',8,8',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-1,1'-biphenalene)

SMILES for NP0281684 (4,4',8,8',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-1,1'-biphenalene)

INCHI for NP0281684 (4,4',8,8',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-1,1'-biphenalene)

Structure for NP0281684 (4,4',8,8',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-1,1'-biphenalene)

3D Structure for NP0281684 (4,4',8,8',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-1,1'-biphenalene)