NP-MRD: Showing NP-Card for [9-methoxy-2-({9-methoxy-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate (NP0175246)

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Record Information

Version

2.0

Created at

2022-09-03 12:39:20 UTC

Updated at

2022-09-03 12:39:20 UTC

NP-MRD ID

NP0175246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[9-methoxy-2-({9-methoxy-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate

Description

[9-Methoxy-2-({9-methoxy-3,5-dimethyl-5H,6H-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5H,6H-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. [9-Methoxy-2-({9-methoxy-3,5-dimethyl-5H,6H-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5H,6H-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231517572D          

 43 48  0  0  0  0            999 V2000
    1.4658   -6.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -5.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -4.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -4.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3236   -4.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236   -3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -2.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4658   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004231517572D          

 43 48  0  0  0  0            999 V2000
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    0.7121   -2.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -2.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726    1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811   -3.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -4.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811   -4.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -4.4580    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  1  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 25  2  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  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 31 34  1  0  0  0  0
 26 35  2  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 13 36  2  0  0  0  0
 36 37  1  0  0  0  0
 11 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  3 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC=C(C)C2=C(CC2=C(C)C3=C(COC(=O)C(C)=CC)C4=C(C=CCC4C)C(OC)=C3O2)C2=C1C=CCC2C

> <INCHI_IDENTIFIER>
InChI=1S/C37H40O6/c1-9-19(2)37(38)42-18-27-30-21(4)13-11-15-25(30)34(40-8)36-32(27)23(6)28(43-36)16-26-29-20(3)12-10-14-24(29)33(39-7)35-31(26)22(5)17-41-35/h9-11,14-15,17,20-21H,12-13,16,18H2,1-8H3

> <INCHI_KEY>
SJUHUQMDHOUVFT-UHFFFAOYSA-N

> <FORMULA>
C37H40O6

> <MOLECULAR_WEIGHT>
580.721

> <EXACT_MASS>
580.282489008

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.91955544382125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[9-methoxy-2-({9-methoxy-3,5-dimethyl-5H,6H-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5H,6H-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
7.99

> <JCHEM_LOGP>
9.224571313999999

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5130025961175675

> <JCHEM_POLAR_SURFACE_AREA>
71.03999999999999

> <JCHEM_REFRACTIVITY>
173.45820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[9-methoxy-2-({9-methoxy-3,5-dimethyl-5H,6H-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5H,6H-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       2.736 -11.402   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.070 -10.632   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.070  -9.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.403  -8.322   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.737  -9.092   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.071  -8.322   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.071  -6.782   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.737  -6.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.737  -4.472   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.403  -6.782   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.070  -6.012   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.070  -4.472   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.736  -3.702   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.329  -4.328   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.299  -3.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.241  -3.184   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.011  -4.517   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.551  -4.517   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.011  -1.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.551  -1.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.321  -0.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.551   0.817   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.011   0.817   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.241   2.151   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.241  -0.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.299  -0.516   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.069   0.817   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.609   0.817   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.379   2.151   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.609   3.485   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.919   2.151   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.689   3.485   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.229   3.485   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.689   0.817   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.069  -1.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.575  -2.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.720  -1.140   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.736  -6.782   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.271  -6.306   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.796  -4.841   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.366  -7.552   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.271  -8.797   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.736  -8.322   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4   11                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   36                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   35                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19   26                                                  
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   26   15   36                                                  
CONECT   36   35   13   37                                                  
CONECT   37   36                                                            
CONECT   38   11   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    3   38                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
[9-Methoxy-2-({9-methoxy-3,5-dimethyl-5H,6H-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5H,6H-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₇H₄₀O₆

Average Mass

580.7210 Da

Monoisotopic Mass

580.28249 Da

IUPAC Name

[9-methoxy-2-({9-methoxy-3,5-dimethyl-5H,6H-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5H,6H-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate

Traditional Name

[9-methoxy-2-({9-methoxy-3,5-dimethyl-5H,6H-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5H,6H-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C2OC=C(C)C2=C(CC2=C(C)C3=C(COC(=O)C(C)=CC)C4=C(C=CCC4C)C(OC)=C3O2)C2=C1C=CCC2C

InChI Identifier

InChI=1S/C37H40O6/c1-9-19(2)37(38)42-18-27-30-21(4)13-11-15-25(30)34(40-8)36-32(27)23(6)28(43-36)16-26-29-20(3)12-10-14-24(29)33(39-7)35-31(26)22(5)17-41-35/h9-11,14-15,17,20-21H,12-13,16,18H2,1-8H3

InChI Key

SJUHUQMDHOUVFT-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 eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids

Alternative Parents

Substituents

Furoeremophilane sesquiterpenoid
Naphthofuran
Naphthalene
Benzofuran
Anisole
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Benzenoid
Heteroaromatic compound
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	7.99	ALOGPS
logP	9.22	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.04 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	173.46 m³·mol⁻¹	ChemAxon
Polarizability	65.92 Å³	ChemAxon
Number of Rings	6	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 [9-methoxy-2-({9-methoxy-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate (NP0175246)

MOL for NP0175246 ([9-methoxy-2-({9-methoxy-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate)

3D MOL for NP0175246 ([9-methoxy-2-({9-methoxy-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate)

3D SDF for NP0175246 ([9-methoxy-2-({9-methoxy-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate)

3D-SDF for NP0175246 ([9-methoxy-2-({9-methoxy-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate)

PDB for NP0175246 ([9-methoxy-2-({9-methoxy-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate)

3D PDB for NP0175246 ([9-methoxy-2-({9-methoxy-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate)

SMILES for NP0175246 ([9-methoxy-2-({9-methoxy-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate)

INCHI for NP0175246 ([9-methoxy-2-({9-methoxy-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate)

Structure for NP0175246 ([9-methoxy-2-({9-methoxy-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate)

3D Structure for NP0175246 ([9-methoxy-2-({9-methoxy-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl}methyl)-3,5-dimethyl-5h,6h-naphtho[2,3-b]furan-4-yl]methyl 2-methylbut-2-enoate)