NP-MRD: Showing NP-Card for 4,4'-bis[(1e)-2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h,5'h-[3,3'-bifuran]-2,2'-dione (NP0212127)

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Record Information

Version

2.0

Created at

2022-09-05 10:41:17 UTC

Updated at

2022-09-05 10:41:17 UTC

NP-MRD ID

NP0212127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4'-bis[(1e)-2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h,5'h-[3,3'-bifuran]-2,2'-dione

Description

CHEMBL3087228 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 4,4'-bis[(1e)-2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h,5'h-[3,3'-bifuran]-2,2'-dione is found in Alpinia pahangensis. Based on a literature review very few articles have been published on CHEMBL3087228.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052212412D          

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M  END

     RDKit          3D

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 36 94  1  0
M  END


  Mrv1652309052212412D          

 44 49  0  0  1  0            999 V2000
    0.7384   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -6.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -8.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -7.7274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1195   -8.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -8.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -8.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -6.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -6.9024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4050   -6.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -6.4899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6906   -5.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -5.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  1  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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  1  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
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -3.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -3.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  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
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  1  0  0  0
 20 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  2  0  0  0  0
 18 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC[C@@]2(C)[C@H]1CCC(=C)[C@@H]2\C=C\C1=C(C(=O)OC1)C1=C(COC1=O)\C=C\[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O4/c1-25-11-17-31-37(3,4)19-9-21-39(31,7)29(25)15-13-27-23-43-35(41)33(27)34-28(24-44-36(34)42)14-16-30-26(2)12-18-32-38(5,6)20-10-22-40(30,32)8/h13-16,29-32H,1-2,9-12,17-24H2,3-8H3/b15-13+,16-14+/t29-,30-,31-,32-,39+,40+/m0/s1

> <INCHI_KEY>
FZNYZIIFIIKWRM-OLYZYIJMSA-N

> <FORMULA>
C40H54O4

> <MOLECULAR_WEIGHT>
598.868

> <EXACT_MASS>
598.402210219

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.39448248146546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4'-bis[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2H,2'H,5H,5'H-[3,3'-bifuran]-2,2'-dione

> <JCHEM_LOGP>
8.907631004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.488482576034198

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.790331454600693

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7201815178295705

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
180.35060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-bis[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethenyl]-5H,5'H-[3,3'-bifuran]-2,2'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.378 -12.114   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.045 -12.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.045 -14.424   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.289 -15.194   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.623 -14.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.956 -15.194   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.967 -16.374   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.946 -16.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.290 -14.424   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.290 -12.884   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.956 -12.114   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.623 -12.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.623 -11.344   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.289 -12.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.289 -10.574   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.623  -9.804   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.623  -8.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.377  -7.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.088  -7.835   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.345   1.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.580  -7.835   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.104  -9.300   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.564  -9.300   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.342 -10.546   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.853  -5.895   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.948  -4.649   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.393  -5.895   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.869  -7.359   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12    2   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   44                                                  
CONECT   18   17   19   41                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19   21   37                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   35                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   23   28   36                                             
CONECT   36   35                                                            
CONECT   37   20   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   19   40                                                  
CONECT   40   39                                                            
CONECT   41   18   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   17                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O₄

Average Mass

598.8680 Da

Monoisotopic Mass

598.40221 Da

IUPAC Name

4,4'-bis[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2H,2'H,5H,5'H-[3,3'-bifuran]-2,2'-dione

Traditional Name

4,4'-bis[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethenyl]-5H,5'H-[3,3'-bifuran]-2,2'-dione

CAS Registry Number

Not Available

SMILES

CC1(C)CCC[C@@]2(C)[C@H]1CCC(=C)[C@@H]2\C=C\C1=C(C(=O)OC1)C1=C(COC1=O)\C=C\[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C

InChI Identifier

InChI=1S/C40H54O4/c1-25-11-17-31-37(3,4)19-9-21-39(31,7)29(25)15-13-27-23-43-35(41)33(27)34-28(24-44-36(34)42)14-16-30-26(2)12-18-32-38(5,6)20-10-22-40(30,32)8/h13-16,29-32H,1-2,9-12,17-24H2,3-8H3/b15-13+,16-14+/t29-,30-,31-,32-,39+,40+/m0/s1

InChI Key

FZNYZIIFIIKWRM-OLYZYIJMSA-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 pahangensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
2-furanone
Dicarboxylic acid or derivatives
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	8.91	ChemAxon
pKa (Strongest Acidic)	12.79	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	180.35 m³·mol⁻¹	ChemAxon
Polarizability	71.39 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	No	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

31146870

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72543920

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'-bis[(1e)-2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h,5'h-[3,3'-bifuran]-2,2'-dione (NP0212127)

MOL for NP0212127 (4,4'-bis[(1e)-2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h,5'h-[3,3'-bifuran]-2,2'-dione)

3D MOL for NP0212127 (4,4'-bis[(1e)-2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h,5'h-[3,3'-bifuran]-2,2'-dione)

3D SDF for NP0212127 (4,4'-bis[(1e)-2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h,5'h-[3,3'-bifuran]-2,2'-dione)

3D-SDF for NP0212127 (4,4'-bis[(1e)-2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h,5'h-[3,3'-bifuran]-2,2'-dione)

PDB for NP0212127 (4,4'-bis[(1e)-2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h,5'h-[3,3'-bifuran]-2,2'-dione)

3D PDB for NP0212127 (4,4'-bis[(1e)-2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h,5'h-[3,3'-bifuran]-2,2'-dione)

SMILES for NP0212127 (4,4'-bis[(1e)-2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h,5'h-[3,3'-bifuran]-2,2'-dione)

INCHI for NP0212127 (4,4'-bis[(1e)-2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h,5'h-[3,3'-bifuran]-2,2'-dione)

Structure for NP0212127 (4,4'-bis[(1e)-2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h,5'h-[3,3'-bifuran]-2,2'-dione)

3D Structure for NP0212127 (4,4'-bis[(1e)-2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h,5'h-[3,3'-bifuran]-2,2'-dione)