NP-MRD: Showing NP-Card for 2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate (NP0217073)

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Record Information

Version

2.0

Created at

2022-09-05 17:17:37 UTC

Updated at

2022-09-05 17:17:37 UTC

NP-MRD ID

NP0217073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate

Description

2-Methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. 2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate is found in Callilepis salicifolia. 2-Methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171521262D          

 38 41  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004171521262D          

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    1.9948   -7.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 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
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1OC(=O)CC(C)C)C1OCC2C1COC2C1=CC=C(OC(=O)CC(C)C)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O8/c1-17(2)11-27(31)37-23-9-7-19(13-25(23)33-5)29-21-15-36-30(22(21)16-35-29)20-8-10-24(26(14-20)34-6)38-28(32)12-18(3)4/h7-10,13-14,17-18,21-22,29-30H,11-12,15-16H2,1-6H3

> <INCHI_KEY>
XOAFFNXVGQDJEJ-UHFFFAOYSA-N

> <FORMULA>
C30H38O8

> <MOLECULAR_WEIGHT>
526.626

> <EXACT_MASS>
526.256668184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
59.31006619134388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
4.963659356000001

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8050707701669997

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000002

> <JCHEM_REFRACTIVITY>
140.9562

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate

> <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       0.633   6.683   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.109   5.218   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.079   4.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.555   2.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.428   4.394   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.904   5.859   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.410   6.179   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.440   5.034   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.886   7.643   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.392   7.964   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.868   9.428   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.423   6.819   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.905  -1.246   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.834  -1.246   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.405  -3.956   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.911  -4.277   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.387  -5.741   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.357  -6.886   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.833  -8.350   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.802  -9.495   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.296  -9.175   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.278 -10.959   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.248 -12.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.724 -13.568   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.741 -11.784   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.851  -6.565   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.820  -7.710   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.314  -7.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.375  -5.101   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    5   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   16   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   27   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   24                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
2-Methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoic acid	Generator

Chemical Formula

C₃₀H₃₈O₈

Average Mass

526.6260 Da

Monoisotopic Mass

526.25667 Da

IUPAC Name

2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate

Traditional Name

2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1OC(=O)CC(C)C)C1OCC2C1COC2C1=CC=C(OC(=O)CC(C)C)C(OC)=C1

InChI Identifier

InChI=1S/C30H38O8/c1-17(2)11-27(31)37-23-9-7-19(13-25(23)33-5)29-21-15-36-30(22(21)16-35-29)20-8-10-24(26(14-20)34-6)38-28(32)12-18(3)4/h7-10,13-14,17-18,21-22,29-30H,11-12,15-16H2,1-6H3

InChI Key

XOAFFNXVGQDJEJ-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
Callilepis salicifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Phenol ester
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Furofuran
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	5.49	ALOGPS
logP	4.96	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.52 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	140.96 m³·mol⁻¹	ChemAxon
Polarizability	59.31 Å³	ChemAxon
Number of Rings	4	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

Not Available

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-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate (NP0217073)

MOL for NP0217073 (2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate)

3D MOL for NP0217073 (2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate)

3D SDF for NP0217073 (2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate)

3D-SDF for NP0217073 (2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate)

PDB for NP0217073 (2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate)

3D PDB for NP0217073 (2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate)

SMILES for NP0217073 (2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate)

INCHI for NP0217073 (2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate)

Structure for NP0217073 (2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate)

3D Structure for NP0217073 (2-methoxy-4-(4-{3-methoxy-4-[(3-methylbutanoyl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl)phenyl 3-methylbutanoate)