NP-MRD: Showing NP-Card for (1r,4as,7r,7as)-7-[(acetyloxy)methyl]-7-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate (NP0304889)

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Record Information

Version

2.0

Created at

2022-09-10 20:17:35 UTC

Updated at

2022-09-10 20:17:35 UTC

NP-MRD ID

NP0304889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(1R,4aS,7R,7aS)-7-[(acetyloxy)methyl]-7-hydroxy-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-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. (1r,4as,7r,7as)-7-[(acetyloxy)methyl]-7-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate is found in Viburnum japonicum. Based on a literature review very few articles have been published on (1R,4aS,7R,7aS)-7-[(acetyloxy)methyl]-7-hydroxy-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102222172D          

 46 49  0  0  1  0            999 V2000
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 46 10  1  6  0  0  0
  6 46  1  0  0  0  0
M  END

     RDKit          3D

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 46 88  1  6
M  END


  Mrv1652309102222172D          

 46 49  0  0  1  0            999 V2000
   -0.2902   -3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4743   -2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    8.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    9.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    8.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    7.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    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  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  6  0  0  0
 11 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 10  1  6  0  0  0
  6 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)O[C@H]1OC=C(CO[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2CC[C@](O)(COC(C)=O)[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O14/c1-17(2)12-25(36)46-30-26-22(10-11-32(26,40)16-44-18(3)33)20(13-42-30)14-43-31-29(39)28(38)27(37)23(45-31)15-41-24(35)9-6-19-4-7-21(34)8-5-19/h4-9,13,17,22-23,26-31,34,37-40H,10-12,14-16H2,1-3H3/b9-6+/t22-,23-,26-,27-,28+,29-,30-,31-,32+/m1/s1

> <INCHI_KEY>
USYGRXORRSAVFG-DQVDAXBVSA-N

> <FORMULA>
C32H42O14

> <MOLECULAR_WEIGHT>
650.674

> <EXACT_MASS>
650.257456032

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
66.48584650227053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.485636242333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.194888766675179

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397949552853342

> <JCHEM_PKA_STRONGEST_BASIC>
-3.415592397854841

> <JCHEM_POLAR_SURFACE_AREA>
207.73999999999998

> <JCHEM_REFRACTIVITY>
157.7404000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.542  -7.169   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.542  -5.629   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.875  -4.859   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.792  -4.859   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.792  -3.319   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.752  -3.956   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.258   2.547   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.258   4.087   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.591   4.857   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.591   6.397   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.925   7.167   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.925   8.707   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.259   9.477   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.592   8.707   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.259  11.017   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.592  11.787   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.592  13.327   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.259  14.097   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.259  15.637   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.592  16.407   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.592  17.947   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.926  15.637   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.926  14.097   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.258   7.167   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.258   8.707   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.924   6.397   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.590   7.167   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.924   4.857   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.590   4.087   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.258  -6.693   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.590  -2.073   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   46                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   46                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   16   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   14   35                                                  
CONECT   35   34                                                            
CONECT   36   11   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   38   10    6                                                  
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₂H₄₂O₁₄

Average Mass

650.6740 Da

Monoisotopic Mass

650.25746 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)O[C@H]1OC=C(CO[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2CC[C@](O)(COC(C)=O)[C@@H]12

InChI Identifier

InChI=1S/C32H42O14/c1-17(2)12-25(36)46-30-26-22(10-11-32(26,40)16-44-18(3)33)20(13-42-30)14-43-31-29(39)28(38)27(37)23(45-31)15-41-24(35)9-6-19-4-7-21(34)8-5-19/h4-9,13,17,22-23,26-31,34,37-40H,10-12,14-16H2,1-3H3/b9-6+/t22-,23-,26-,27-,28+,29-,30-,31-,32+/m1/s1

InChI Key

USYGRXORRSAVFG-DQVDAXBVSA-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 japonicum	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
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Iridoid-skeleton
Glycosyl compound
Aromatic monoterpenoid
Monoterpenoid
Bicyclic monoterpenoid
Tricarboxylic acid or derivatives
Styrene
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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	1.49	ChemAxon
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	207.74 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	157.74 m³·mol⁻¹	ChemAxon
Polarizability	66.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163185662

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4as,7r,7as)-7-[(acetyloxy)methyl]-7-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate (NP0304889)

MOL for NP0304889 ((1r,4as,7r,7as)-7-[(acetyloxy)methyl]-7-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D MOL for NP0304889 ((1r,4as,7r,7as)-7-[(acetyloxy)methyl]-7-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D SDF for NP0304889 ((1r,4as,7r,7as)-7-[(acetyloxy)methyl]-7-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D-SDF for NP0304889 ((1r,4as,7r,7as)-7-[(acetyloxy)methyl]-7-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

PDB for NP0304889 ((1r,4as,7r,7as)-7-[(acetyloxy)methyl]-7-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D PDB for NP0304889 ((1r,4as,7r,7as)-7-[(acetyloxy)methyl]-7-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

SMILES for NP0304889 ((1r,4as,7r,7as)-7-[(acetyloxy)methyl]-7-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

INCHI for NP0304889 ((1r,4as,7r,7as)-7-[(acetyloxy)methyl]-7-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

Structure for NP0304889 ((1r,4as,7r,7as)-7-[(acetyloxy)methyl]-7-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D Structure for NP0304889 ((1r,4as,7r,7as)-7-[(acetyloxy)methyl]-7-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)