NP-MRD: Showing NP-Card for 4-[1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate (NP0255027)

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Record Information

Version

2.0

Created at

2022-09-07 19:22:27 UTC

Updated at

2022-09-07 19:22:27 UTC

NP-MRD ID

NP0255027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate

Description

4-[1-(Acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-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. 4-[1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate is found in Scutellaria barbata. 4-[1-(Acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-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


  Mrv1533004171500472D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004171500472D          

 45 49  0  0  0  0            999 V2000
    0.3343    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7717    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    2.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4340    1.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.0632    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
    0.8986    0.6320    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
    2.8579    0.0000    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
    2.8579   -2.4750    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
    2.1434   -2.0625    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 O   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
    0.0000   -2.4750    0.0000 O   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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  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 O   0  0  0  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
   -0.7145   -0.4125    0.0000 O   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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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  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
   -0.1100   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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
  7 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 33 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(CC1=CC(=O)OC1)C1(C)C2CCC=C(C)C2(C)C(OC(=O)C2=CC=CN=C2)C(OC(=O)C2=CC=CC=C2)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C35H39NO9/c1-21-11-9-15-26-33(21,3)29(44-32(40)25-14-10-16-36-19-25)30(45-31(39)24-12-7-6-8-13-24)35(5,41)34(26,4)27(43-22(2)37)17-23-18-28(38)42-20-23/h6-8,10-14,16,18-19,26-27,29-30,41H,9,15,17,20H2,1-5H3

> <INCHI_KEY>
MCLQCMZKRLWBGH-UHFFFAOYSA-N

> <FORMULA>
C35H39NO9

> <MOLECULAR_WEIGHT>
617.695

> <EXACT_MASS>
617.26248184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
64.37893221503046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[1-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.790772979999997

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.456442889651182

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.105279623707422

> <JCHEM_PKA_STRONGEST_BASIC>
3.239703848873319

> <JCHEM_POLAR_SURFACE_AREA>
138.32

> <JCHEM_REFRACTIVITY>
163.6043999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-03 g/l

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

> <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       0.624   1.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.614   2.894   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.087   4.341   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.131   2.627   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.657   1.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.174   0.912   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.164   2.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.791   3.586   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.097   4.402   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.205   5.939   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.277   3.412   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.700   1.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -3.850   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  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.205  -0.716   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.518   0.536   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    7                                                       
CONECT   13    5   14   15   43                                             
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   15   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   23   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   33   13   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
4-[1-(Acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₅H₃₉NO₉

Average Mass

617.6950 Da

Monoisotopic Mass

617.26248 Da

IUPAC Name

4-[1-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate

Traditional Name

4-[1-(acetyloxy)-2-(5-oxo-2H-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(CC1=CC(=O)OC1)C1(C)C2CCC=C(C)C2(C)C(OC(=O)C2=CC=CN=C2)C(OC(=O)C2=CC=CC=C2)C1(C)O

InChI Identifier

InChI=1S/C35H39NO9/c1-21-11-9-15-26-33(21,3)29(44-32(40)25-14-10-16-36-19-25)30(45-31(39)24-12-7-6-8-13-24)35(5,41)34(26,4)27(43-22(2)37)17-23-18-28(38)42-20-23/h6-8,10-14,16,18-19,26-27,29-30,41H,9,15,17,20H2,1-5H3

InChI Key

MCLQCMZKRLWBGH-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

Diterpenoid
Diterpene lactone
Clerodane diterpenoid
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Benzoyl
Cyclitol or derivatives
Monocyclic benzene moiety
2-furanone
Benzenoid
Pyridine
Heteroaromatic compound
Dihydrofuran
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen 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	4.12	ALOGPS
logP	4.79	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	7.11	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	163.6 m³·mol⁻¹	ChemAxon
Polarizability	64.38 Å³	ChemAxon
Number of Rings	5	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

75177958

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate (NP0255027)

MOL for NP0255027 (4-[1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

3D MOL for NP0255027 (4-[1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

3D SDF for NP0255027 (4-[1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

3D-SDF for NP0255027 (4-[1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

PDB for NP0255027 (4-[1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

3D PDB for NP0255027 (4-[1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

SMILES for NP0255027 (4-[1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

INCHI for NP0255027 (4-[1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

Structure for NP0255027 (4-[1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)

3D Structure for NP0255027 (4-[1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate)