NP-MRD: Showing NP-Card for (1s,4as,6s,7r,7as)-6-(acetyloxy)-4-({[(2r,3r,4s,5s,6r)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl (2r)-2-methylbutanoate (NP0229328)

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Record Information

Version

2.0

Created at

2022-09-06 09:20:13 UTC

Updated at

2022-09-06 09:20:13 UTC

NP-MRD ID

NP0229328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4as,6s,7r,7as)-6-(acetyloxy)-4-({[(2r,3r,4s,5s,6r)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl (2r)-2-methylbutanoate

Description

(1S,4aS,6S,7R,7aS)-6-(acetyloxy)-4-({[(2R,3R,4S,5S,6R)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl (2R)-2-methylbutanoate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. (1s,4as,6s,7r,7as)-6-(acetyloxy)-4-({[(2r,3r,4s,5s,6r)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl (2r)-2-methylbutanoate is found in Viburnum ayavacense. Based on a literature review very few articles have been published on (1S,4aS,6S,7R,7aS)-6-(acetyloxy)-4-({[(2R,3R,4S,5S,6R)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl (2R)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211202D          

 45 47  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309062211202D          

 45 47  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    0.7145    2.0625    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
    0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9280   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -1.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -2.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 45 38  1  1  0  0  0
  8 45  1  0  0  0  0
 31 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)[C@H]2C[C@H](OC(C)=O)[C@](O)(COC(C)=O)[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O16/c1-7-13(2)26(36)45-27-22-19(8-21(42-16(5)32)29(22,37)12-41-15(4)31)18(9-39-27)10-40-28-25(43-17(6)33)24(35)23(34)20(44-28)11-38-14(3)30/h9,13,19-25,27-28,34-35,37H,7-8,10-12H2,1-6H3/t13-,19-,20-,21+,22-,23-,24+,25-,27+,28-,29-/m1/s1

> <INCHI_KEY>
HNZOKVUPPGNXLR-ZFZWLTHKSA-N

> <FORMULA>
C29H42O16

> <MOLECULAR_WEIGHT>
646.639

> <EXACT_MASS>
646.247285272

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.949249976536606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,6S,7R,7aS)-6-(acetyloxy)-4-({[(2R,3R,4S,5S,6R)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl (2R)-2-methylbutanoate

> <JCHEM_LOGP>
-0.7402493480000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.965517386402677

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.376603621699989

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6498071397209957

> <JCHEM_POLAR_SURFACE_AREA>
219.87999999999997

> <JCHEM_REFRACTIVITY>
145.0337

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,6S,7R,7aS)-6-(acetyloxy)-4-({[(2R,3R,4S,5S,6R)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.577   0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.887  -0.564   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.577  -1.897   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.466  -1.246   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.506  -1.883   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.411  -3.129   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.784  -4.535   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.690  -5.781   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.253  -4.696   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   45                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   31                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   14   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   11   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   40   45                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   38    8   31                                                  
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Value	Source
(1S,4AS,6S,7R,7as)-6-(acetyloxy)-4-({[(2R,3R,4S,5S,6R)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl (2R)-2-methylbutanoic acid	Generator

Chemical Formula

C₂₉H₄₂O₁₆

Average Mass

646.6390 Da

Monoisotopic Mass

646.24729 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)[C@H]2C[C@H](OC(C)=O)[C@](O)(COC(C)=O)[C@@H]12

InChI Identifier

InChI=1S/C29H42O16/c1-7-13(2)26(36)45-27-22-19(8-21(42-16(5)32)29(22,37)12-41-15(4)31)18(9-39-27)10-40-28-25(43-17(6)33)24(35)23(34)20(44-28)11-38-14(3)30/h9,13,19-25,27-28,34-35,37H,7-8,10-12H2,1-6H3/t13-,19-,20-,21+,22-,23-,24+,25-,27+,28-,29-/m1/s1

InChI Key

HNZOKVUPPGNXLR-ZFZWLTHKSA-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
Viburnum ayavacense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Pentacarboxylic acid or derivatives
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Fatty acid ester
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.74	ChemAxon
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	219.88 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	145.03 m³·mol⁻¹	ChemAxon
Polarizability	63.95 Å³	ChemAxon
Number of Rings	3	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

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PubChem Compound

162998662

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References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4as,6s,7r,7as)-6-(acetyloxy)-4-({[(2r,3r,4s,5s,6r)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl (2r)-2-methylbutanoate (NP0229328)

MOL for NP0229328 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-4-({[(2r,3r,4s,5s,6r)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl (2r)-2-methylbutanoate)

3D MOL for NP0229328 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-4-({[(2r,3r,4s,5s,6r)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl (2r)-2-methylbutanoate)

3D SDF for NP0229328 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-4-({[(2r,3r,4s,5s,6r)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl (2r)-2-methylbutanoate)

3D-SDF for NP0229328 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-4-({[(2r,3r,4s,5s,6r)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl (2r)-2-methylbutanoate)

PDB for NP0229328 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-4-({[(2r,3r,4s,5s,6r)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl (2r)-2-methylbutanoate)

3D PDB for NP0229328 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-4-({[(2r,3r,4s,5s,6r)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl (2r)-2-methylbutanoate)

SMILES for NP0229328 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-4-({[(2r,3r,4s,5s,6r)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl (2r)-2-methylbutanoate)

INCHI for NP0229328 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-4-({[(2r,3r,4s,5s,6r)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl (2r)-2-methylbutanoate)

Structure for NP0229328 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-4-({[(2r,3r,4s,5s,6r)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl (2r)-2-methylbutanoate)

3D Structure for NP0229328 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-4-({[(2r,3r,4s,5s,6r)-3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}methyl)-7-[(acetyloxy)methyl]-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl (2r)-2-methylbutanoate)