NP-MRD: Showing NP-Card for [(1s,4ar,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate (NP0281578)

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Record Information

Version

2.0

Created at

2022-09-09 08:00:40 UTC

Updated at

2022-09-09 08:00:40 UTC

NP-MRD ID

NP0281578

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

JATAMANVALTRATE C belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. [(1s,4ar,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate is found in Valeriana jatamansi and Valeriana officinalis. Based on a literature review very few articles have been published on JATAMANVALTRATE C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092210002D          

 42 43  0  0  1  0            999 V2000
   -5.0714   -5.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714   -4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859   -3.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570   -3.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570   -3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -2.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3069   -3.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9524   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1899   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  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
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
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 16 32  2  0  0  0  0
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 39 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 14  1  6  0  0  0
  6 42  1  0  0  0  0
M  END

     RDKit          3D

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   -4.3225    2.4168    1.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0064    4.7299    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    5.9454   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018    3.9477    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -0.5902    0.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5661   -0.4175   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 25  1  0
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 11 51  1  0
 11 52  1  0
M  END


  Mrv1652309092210002D          

 42 43  0  0  1  0            999 V2000
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   -2.9441   -0.8295    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    2.8579    0.8250    0.0000 C   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
   -0.7145    1.2375    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
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   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
   -1.4289   -4.9500    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
    0.7145   -3.7125    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
   -2.8579   -2.4750    0.0000 C   0  0  2  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
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 16 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 14  1  6  0  0  0
  6 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC(C(C)C)C(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@](O)(COC(C)=O)[C@H](C[C@]12O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O13/c1-15(2)9-22(32)41-24(17(5)6)26(34)37-12-20-13-38-27(42-23(33)10-16(3)4)25-28(20,35)11-21(40-19(8)31)29(25,36)14-39-18(7)30/h13,15-17,21,24-25,27,35-36H,9-12,14H2,1-8H3/t21-,24?,25-,27-,28-,29+/m0/s1

> <INCHI_KEY>
JDPPHKXCSVHYOR-XCUDLWSTSA-N

> <FORMULA>
C29H44O13

> <MOLECULAR_WEIGHT>
600.658

> <EXACT_MASS>
600.278191477

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.07041803995469

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.0886880419999978

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.647504351467184

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.519504943443149

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4577679575306153

> <JCHEM_POLAR_SURFACE_AREA>
181.18999999999997

> <JCHEM_REFRACTIVITY>
142.8932

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.467  -9.716   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.467  -8.176   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.800  -7.406   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -8.133  -7.406   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.133  -5.866   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.799  -5.096   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.173  -6.503   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.705  -3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.245  -3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -10.015  -5.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.245  -6.517   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -11.555  -5.184   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.799  -2.604   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.496  -1.548   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.335  -4.620   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                                                       
CONECT    6    5    7    8   42                                             
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15   16   42                                             
CONECT   15   14                                                            
CONECT   16   14   17   32                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   16   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   34   14    6                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Value	Source
JATAMANVALTRic acid C	Generator

Chemical Formula

C₂₉H₄₄O₁₃

Average Mass

600.6580 Da

Monoisotopic Mass

600.27819 Da

IUPAC Name

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

Traditional Name

[(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-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)OC(C(C)C)C(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@](O)(COC(C)=O)[C@H](C[C@]12O)OC(C)=O

InChI Identifier

InChI=1S/C29H44O13/c1-15(2)9-22(32)41-24(17(5)6)26(34)37-12-20-13-38-27(42-23(33)10-16(3)4)25-28(20,35)11-21(40-19(8)31)29(25,36)14-39-18(7)30/h13,15-17,21,24-25,27,35-36H,9-12,14H2,1-8H3/t21-,24?,25-,27-,28-,29+/m0/s1

InChI Key

JDPPHKXCSVHYOR-XCUDLWSTSA-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
Valeriana officinalis	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	1.09	ChemAxon
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	18	ChemAxon
Refractivity	142.89 m³·mol⁻¹	ChemAxon
Polarizability	62.07 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

Not Available

KNApSAcK ID

C00047466

Chemspider ID

24620546

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42640468

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,4ar,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate (NP0281578)

MOL for NP0281578 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D MOL for NP0281578 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D SDF for NP0281578 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D-SDF for NP0281578 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

PDB for NP0281578 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D PDB for NP0281578 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

SMILES for NP0281578 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

INCHI for NP0281578 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

Structure for NP0281578 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D Structure for NP0281578 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)