NP-MRD: Showing NP-Card for 2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate (NP0271112)

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Record Information

Version

2.0

Created at

2022-09-08 17:17:23 UTC

Updated at

2022-09-08 17:17:23 UTC

NP-MRD ID

NP0271112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate

Description

2-{[2-(Acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate is found in Scutellaria barbata. 2-{[2-(Acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191513102D          

 43 46  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4818   -5.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -5.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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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 31 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004191513102D          

 43 46  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -4.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -5.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7730   -4.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5855   -5.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1789   -4.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9074   -4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6489   -4.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7641   -5.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9471   -5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   -4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -4.2216    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 15 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
 17 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  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  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 31  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 31 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0271112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(OC(C)=O)C(=O)OC1C(OC(=O)C2=CC=CN=C2)C2(C)C(CCC=C2C)C(C)(C=CC2=CC(=O)OC2)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C33H41NO9/c1-19(2)26(41-21(4)35)30(38)43-28-27(42-29(37)23-11-9-15-34-17-23)32(6)20(3)10-8-12-24(32)31(5,33(28,7)39)14-13-22-16-25(36)40-18-22/h9-11,13-17,19,24,26-28,39H,8,12,18H2,1-7H3

> <INCHI_KEY>
QLQRVRCHRRIMMB-UHFFFAOYSA-N

> <FORMULA>
C33H41NO9

> <MOLECULAR_WEIGHT>
595.689

> <EXACT_MASS>
595.278131904

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
62.199986506611374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.244499369666666

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.475304278595875

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.596094276990199

> <JCHEM_PKA_STRONGEST_BASIC>
3.2397438746457707

> <JCHEM_POLAR_SURFACE_AREA>
138.32000000000002

> <JCHEM_REFRACTIVITY>
157.72670000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.499  -9.379   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.499 -10.919   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.667 -12.320   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.530  -8.563   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.520 -10.277   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.510  -9.098   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.026  -9.365   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.134  -8.295   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.494  -9.018   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.878  -8.343   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      18.226 -10.535   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.701 -10.749   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.392  -7.880   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.946  -7.880   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   13   24   25   29                                             
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29                                                            
CONECT   31   25   32   33   41                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   35                                                       
CONECT   41   31   12   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₃H₄₁NO₉

Average Mass

595.6890 Da

Monoisotopic Mass

595.27813 Da

IUPAC Name

2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate

Traditional Name

2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)C(OC(C)=O)C(=O)OC1C(OC(=O)C2=CC=CN=C2)C2(C)C(CCC=C2C)C(C)(C=CC2=CC(=O)OC2)C1(C)O

InChI Identifier

InChI=1S/C33H41NO9/c1-19(2)26(41-21(4)35)30(38)43-28-27(42-29(37)23-11-9-15-34-17-23)32(6)20(3)10-8-12-24(32)31(5,33(28,7)39)14-13-22-16-25(36)40-18-22/h9-11,13-17,19,24,26-28,39H,8,12,18H2,1-7H3

InChI Key

QLQRVRCHRRIMMB-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
Scutellaria barbata	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
Tetracarboxylic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Fatty acid ester
Cyclitol or derivatives
2-furanone
Pyridine
Fatty acyl
Enoate ester
Heteroaromatic compound
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Dihydrofuran
Carboxylic acid ester
Lactone
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	4.24	ALOGPS
logP	4.24	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.6	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	138.32 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	157.73 m³·mol⁻¹	ChemAxon
Polarizability	62.2 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

74322363

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate (NP0271112)

MOL for NP0271112 (2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

3D MOL for NP0271112 (2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

3D SDF for NP0271112 (2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

3D-SDF for NP0271112 (2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

PDB for NP0271112 (2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

3D PDB for NP0271112 (2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

SMILES for NP0271112 (2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

INCHI for NP0271112 (2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

Structure for NP0271112 (2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

3D Structure for NP0271112 (2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)