NP-MRD: Showing NP-Card for 1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene (NP0317106)

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Record Information

Version

2.0

Created at

2022-09-11 16:45:28 UTC

Updated at

2022-09-11 16:45:29 UTC

NP-MRD ID

NP0317106

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene

Description

1,2,4-Trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene is found in Alpinia flabellata. 1,2,4-Trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514202D          

 32 34  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -4.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -4.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -5.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -5.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -3.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -4.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -2.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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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  3  4  2  0  0  0  0
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M  END

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
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    0.5624   -0.6652   -1.0762 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7410   -0.3814   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -0.4431   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -0.1865   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    0.1516    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396    0.4044    2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130    0.7453    3.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    0.8327    4.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322    0.3009    1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    0.5456    2.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9503    0.4392    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502   -0.0383    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829   -0.2831   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7653    0.8782   -3.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -0.7974   -2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0476   -1.6251   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.1251    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -0.7115   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.2395    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171514202D          

 32 34  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4544   -4.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8669   -3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0317106

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C(C=CC2CCC2C=CC2=CC(OC)=C(OC)C=C2OC)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O6/c1-27-21-15-25(31-5)23(29-3)13-19(21)11-9-17-7-8-18(17)10-12-20-14-24(30-4)26(32-6)16-22(20)28-2/h9-18H,7-8H2,1-6H3

> <INCHI_KEY>
QVUVDTBUZRSEJI-UHFFFAOYSA-N

> <FORMULA>
C26H32O6

> <MOLECULAR_WEIGHT>
440.536

> <EXACT_MASS>
440.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
50.11073339192999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.893724550666667

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.094410177596543

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
127.10759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene

> <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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.756  -5.709   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -6.798   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.578  -5.709   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.038  -5.709   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.732  -7.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.272  -7.043   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.042  -8.376   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.582  -8.376   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.352  -9.710   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.892  -9.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.352  -7.043   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.892  -7.043   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.662  -8.376   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.582  -5.709   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.042  -5.709   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.272  -4.375   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.732  -4.375   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   11   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   17   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29    8   30                                                       
CONECT   30   29    3   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₆

Average Mass

440.5360 Da

Monoisotopic Mass

440.21989 Da

IUPAC Name

1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene

Traditional Name

1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(C=CC2CCC2C=CC2=CC(OC)=C(OC)C=C2OC)C=C1OC

InChI Identifier

InChI=1S/C26H32O6/c1-27-21-15-25(31-5)23(29-3)13-19(21)11-9-17-7-8-18(17)10-12-20-14-24(30-4)26(32-6)16-22(20)28-2/h9-18H,7-8H2,1-6H3

InChI Key

QVUVDTBUZRSEJI-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

Species Name	Source	Reference
Alpinia flabellata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Styrene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.03	ALOGPS
logP	4.89	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	127.11 m³·mol⁻¹	ChemAxon
Polarizability	50.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

91463032

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene (NP0317106)

MOL for NP0317106 (1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene)

3D MOL for NP0317106 (1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene)

3D SDF for NP0317106 (1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene)

3D-SDF for NP0317106 (1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene)

PDB for NP0317106 (1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene)

3D PDB for NP0317106 (1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene)

SMILES for NP0317106 (1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene)

INCHI for NP0317106 (1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene)

Structure for NP0317106 (1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene)

3D Structure for NP0317106 (1,2,4-trimethoxy-5-(2-{2-[2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl}ethenyl)benzene)