NP-MRD: Showing NP-Card for [6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate (NP0196059)

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Record Information

Version

2.0

Created at

2022-09-04 14:03:28 UTC

Updated at

2022-09-04 14:03:28 UTC

NP-MRD ID

NP0196059

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

Description

JATAMANVALTRATE B belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. [6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate is found in Valeriana jatamansi. JATAMANVALTRATE B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261501122D          

 45 46  0  0  0  0            999 V2000
   -1.9719   -6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -6.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -5.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -4.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1715   -3.2820    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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 11 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004261501122D          

 45 46  0  0  0  0            999 V2000
   -1.9719   -6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -6.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -5.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -4.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -3.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    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
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   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
   -2.8579   -0.8250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   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
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    1.4045   -4.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -4.7971    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 13 15  1  0  0  0  0
  9 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 13 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  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OCC1(O)C(CC2(O)C1C(OC(=O)CC(C)C)OC=C2COC(=O)C(OC(=O)CC(C)C)C(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O13/c1-17(2)10-24(34)42-16-32(39)23(43-21(9)33)13-31(38)22(15-41-30(28(31)32)45-26(36)12-19(5)6)14-40-29(37)27(20(7)8)44-25(35)11-18(3)4/h15,17-20,23,27-28,30,38-39H,10-14,16H2,1-9H3

> <INCHI_KEY>
ZWCCPUWSKJGJNH-UHFFFAOYSA-N

> <FORMULA>
C32H50O13

> <MOLECULAR_WEIGHT>
642.739

> <EXACT_MASS>
642.32514167

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.58289805702549

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.4658279556666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.647502752925046

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.519491499091775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4577679582385654

> <JCHEM_POLAR_SURFACE_AREA>
181.18999999999997

> <JCHEM_REFRACTIVITY>
156.6697

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1H,5H,6H,7aH-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -3.681 -13.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.347 -12.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.013 -13.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.347 -10.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.013  -9.976   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.320 -10.746   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.013  -8.436   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.320  -7.666   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.320  -6.126   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.211  -6.287   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.852  -6.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.478  -4.880   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.741  -3.224   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.622  -7.621   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.852  -8.955   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.622 -10.288   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.312  -8.955   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12   42                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   26                                             
CONECT   14   13                                                            
CONECT   15   13    9   16                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   13   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   31   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   11   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

View in JSmol

Synonyms

Value	Source
JATAMANVALTRic acid b	Generator

Chemical Formula

C₃₂H₅₀O₁₃

Average Mass

642.7390 Da

Monoisotopic Mass

642.32514 Da

IUPAC Name

[6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

Traditional Name

[6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1H,5H,6H,7aH-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OCC1(O)C(CC2(O)C1C(OC(=O)CC(C)C)OC=C2COC(=O)C(OC(=O)CC(C)C)C(C)C)OC(C)=O

InChI Identifier

InChI=1S/C32H50O13/c1-17(2)10-24(34)42-16-32(39)23(43-21(9)33)13-31(38)22(15-41-30(28(31)32)45-26(36)12-19(5)6)14-40-29(37)27(20(7)8)44-25(35)11-18(3)4/h15,17-20,23,27-28,30,38-39H,10-14,16H2,1-9H3

InChI Key

ZWCCPUWSKJGJNH-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
Valeriana jatamansi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Iridoid-skeleton
Bicyclic monoterpenoid
Monoterpenoid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
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	3.14	ALOGPS
logP	2.47	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	181.19 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	156.67 m³·mol⁻¹	ChemAxon
Polarizability	68.58 Å³	ChemAxon
Number of Rings	2	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

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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

56661095

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate (NP0196059)

MOL for NP0196059 ([6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D MOL for NP0196059 ([6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D SDF for NP0196059 ([6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D-SDF for NP0196059 ([6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

PDB for NP0196059 ([6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D PDB for NP0196059 ([6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

SMILES for NP0196059 ([6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

INCHI for NP0196059 ([6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

Structure for NP0196059 ([6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D Structure for NP0196059 ([6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)