NP-MRD: Showing NP-Card for (1s,4as,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate (NP0201436)

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Record Information

Version

2.0

Created at

2022-09-04 20:28:52 UTC

Updated at

2022-09-04 20:28:52 UTC

NP-MRD ID

NP0201436

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Viburtinoside B 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)-7-[(acetyloxy)methyl]-4-({[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate is found in Viburnum tinus. (1s,4as,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate was first documented in 2017 (PMID: 28822185). Based on a literature review very few articles have been published on Viburtinoside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222282D          

 50 53  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
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    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
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   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 50  1  0  0  0  0
 50 14  1  6  0  0  0
  6 50  1  0  0  0  0
M  END

     RDKit          3D

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 50 14  1  0
 48 88  1  0
 48 89  1  0
 48 90  1  0
 47 87  1  0
 49 91  1  0
 49 92  1  0
 49 93  1  0
 46 85  1  0
 46 86  1  0
 42 84  1  1
 40 83  1  0
 16 64  1  0
 16 65  1  0
 18 66  1  1
 20 67  1  6
 21 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  6
 24 72  1  0
 25 73  1  1
 26 74  1  0
 27 75  1  6
 31 76  1  0
 32 77  1  0
 34 78  1  0
 35 79  1  0
 37 80  1  0
 38 81  1  0
 39 82  1  0
 14 63  1  6
 13 61  1  0
 13 62  1  0
  8 57  1  1
 11 58  1  0
 11 59  1  0
 11 60  1  0
  7 56  1  0
  5 54  1  0
  5 55  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 50 94  1  6
M  END


  Mrv1652309042222282D          

 50 53  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  1  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 O   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
    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
    1.2089    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    5.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    3.8396    0.0000 C   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  1  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  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
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  6  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  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 15 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 42 50  1  0  0  0  0
 50 14  1  6  0  0  0
  6 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201436

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C/C2=CC=C(O)C=C2)[C@H]2C[C@H](OC(C)=O)[C@](O)(COC(C)=O)[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O16/c1-17(2)11-27(40)50-32-28-23(12-25(47-19(4)37)34(28,43)16-46-18(3)36)21(14-44-32)15-45-33-31(30(42)29(41)24(13-35)48-33)49-26(39)10-7-20-5-8-22(38)9-6-20/h5-10,14,17,23-25,28-33,35,38,41-43H,11-13,15-16H2,1-4H3/b10-7-/t23-,24-,25+,28-,29-,30+,31-,32+,33-,34-/m1/s1

> <INCHI_KEY>
IKJQBYHPQZGPBL-GFRQFDRSSA-N

> <FORMULA>
C34H44O16

> <MOLECULAR_WEIGHT>
708.71

> <EXACT_MASS>
708.262935337

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.47939934732966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.8518580456666653

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.37443448804424

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398108570094738

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810841994313346

> <JCHEM_POLAR_SURFACE_AREA>
234.03999999999996

> <JCHEM_REFRACTIVITY>
168.25340000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-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  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.320   1.365   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.258   2.547   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.258   4.087   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.591   4.857   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.591   6.397   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.925   7.167   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.925   8.707   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.258   7.167   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.258   8.707   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.924   6.397   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.590   7.167   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.924   4.857   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.590   4.087   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.257   4.857   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.257   6.397   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.923   4.087   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.411   4.857   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.411   6.397   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.744   7.167   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.744   8.707   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.411   9.477   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.411  11.017   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.923   8.707   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.923   7.167   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.258  -6.693   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   50  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   50                                             
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   50                                                  
CONECT   15   14   16   40                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   33                                                       
CONECT   40   15   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   42   14    6                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₄O₁₆

Average Mass

708.7100 Da

Monoisotopic Mass

708.26294 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C/C2=CC=C(O)C=C2)[C@H]2C[C@H](OC(C)=O)[C@](O)(COC(C)=O)[C@@H]12

InChI Identifier

InChI=1S/C34H44O16/c1-17(2)11-27(40)50-32-28-23(12-25(47-19(4)37)34(28,43)16-46-18(3)36)21(14-44-32)15-45-33-31(30(42)29(41)24(13-35)48-33)49-26(39)10-7-20-5-8-22(38)9-6-20/h5-10,14,17,23-25,28-33,35,38,41-43H,11-13,15-16H2,1-4H3/b10-7-/t23-,24-,25+,28-,29-,30+,31-,32+,33-,34-/m1/s1

InChI Key

IKJQBYHPQZGPBL-GFRQFDRSSA-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 tinus	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
Tetracarboxylic acid or derivatives
Coumaric acid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Iridoid-skeleton
Glycosyl compound
Monoterpenoid
Bicyclic monoterpenoid
Aromatic monoterpenoid
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	0.85	ChemAxon
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	234.04 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	168.25 m³·mol⁻¹	ChemAxon
Polarizability	70.48 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

10182467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21574508

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu J, Mao X, Jing NH, Shi JY, Liu HQ: [Terpenoids isolated from Viburnum ternatum]. Zhongguo Zhong Yao Za Zhi. 2017 Jun;42(12):2311-2317. doi: 10.19540/j.cnki.cjcmm.20170419.005. [PubMed:28822185 ]
LOTUS database [Link]

Showing NP-Card for (1s,4as,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate (NP0201436)

MOL for NP0201436 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D MOL for NP0201436 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D SDF for NP0201436 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D-SDF for NP0201436 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

PDB for NP0201436 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D PDB for NP0201436 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

SMILES for NP0201436 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

INCHI for NP0201436 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

Structure for NP0201436 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D Structure for NP0201436 ((1s,4as,6s,7r,7as)-6-(acetyloxy)-7-[(acetyloxy)methyl]-4-({[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-7-hydroxy-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)