NP-MRD: Showing NP-Card for 2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate (NP0192091)

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Record Information

Version

2.0

Created at

2022-09-04 09:13:16 UTC

Updated at

2022-09-04 09:13:16 UTC

NP-MRD ID

NP0192091

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate

Description

2-{[2-({3,7-Dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate 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. 2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate is found in Vangueria agrestis. 2-{[2-({3,7-Dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171504242D          

 64 67  0  0  0  0            999 V2000
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 31 32  1  0  0  0  0
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 47 48  1  0  0  0  0
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 45 54  1  0  0  0  0
 21 55  1  0  0  0  0
 15 55  1  0  0  0  0
 55 56  1  0  0  0  0
 11 57  1  0  0  0  0
  7 58  1  0  0  0  0
  4 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
  2 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

136139  0  0  0  0  0  0  0  0999 V2000
    3.8810    2.9393    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067    1.8695    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    2.1816   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    1.4817   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9267   -1.8457    1.8048 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9878   -2.5925    2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -2.6469    1.5856 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.7952    1.1596    0.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0192091

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC(C)=CCCC(C)=CCOC2OC(C)C(O)C(OC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3OC(=O)C(C)=CCCC(C)=CCO)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O20/c1-20(15-17-45)12-10-14-23(4)40(55)62-39-38(64-43-35(53)33(51)29(47)25(6)60-43)31(49)27(8)61-44(39)63-37-30(48)26(7)59-42(36(37)54)56-18-16-21(2)11-9-13-22(3)19-57-41-34(52)32(50)28(46)24(5)58-41/h13-16,24-39,41-54H,9-12,17-19H2,1-8H3

> <INCHI_KEY>
WJQPFVUFJXLLJG-UHFFFAOYSA-N

> <FORMULA>
C44H72O20

> <MOLECULAR_WEIGHT>
921.04

> <EXACT_MASS>
920.461694718

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
97.49964484444538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.917789776333335

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201160103294121

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.767075795499467

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608994825

> <JCHEM_POLAR_SURFACE_AREA>
302.44

> <JCHEM_REFRACTIVITY>
225.84230000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
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HETATM    2  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.336 -23.870   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.002 -26.180   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002 -27.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -28.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668 -30.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335 -30.800   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335 -32.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -33.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -34.650   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -35.420   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667 -36.960   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334 -37.730   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.000 -36.960   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334 -37.730   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -36.960   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -39.270   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667 -40.040   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.000 -40.040   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.000 -41.580   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334 -42.350   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667 -41.580   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001 -42.350   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335 -41.580   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -43.890   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335 -44.660   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667 -44.660   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667 -46.200   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001 -46.970   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335 -46.200   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668 -46.970   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002 -46.200   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668 -48.510   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002 -49.280   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.335 -49.280   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335 -50.820   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001 -48.510   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667 -49.280   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334 -43.890   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.000 -44.660   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334 -43.890   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334 -42.350   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.667 -44.660   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667 -46.200   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334 -46.970   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.334 -48.510   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.000 -49.280   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.000 -50.820   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334 -51.590   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.334 -53.130   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.334 -48.510   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.001 -43.890   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.334 -39.270   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.667 -40.040   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.667 -32.340   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -10.669 -27.720   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -13.337 -26.180   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -13.337 -23.100   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   63                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   59                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   58                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   57                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   55                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   55                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   41                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   31   40                                                  
CONECT   40   39                                                            
CONECT   41   29   23   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   49                                                            
CONECT   54   45                                                            
CONECT   55   21   15   56                                                  
CONECT   56   55                                                            
CONECT   57   11                                                            
CONECT   58    7                                                            
CONECT   59    4   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61    2   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

View in JSmol

Synonyms

Value	Source
2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoic acid	Generator

Chemical Formula

C₄₄H₇₂O₂₀

Average Mass

921.0400 Da

Monoisotopic Mass

920.46169 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OCC(C)=CCCC(C)=CCOC2OC(C)C(O)C(OC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3OC(=O)C(C)=CCCC(C)=CCO)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C44H72O20/c1-20(15-17-45)12-10-14-23(4)40(55)62-39-38(64-43-35(53)33(51)29(47)25(6)60-43)31(49)27(8)61-44(39)63-37-30(48)26(7)59-42(36(37)54)56-18-16-21(2)11-9-13-22(3)19-57-41-34(52)32(50)28(46)24(5)58-41/h13-16,24-39,41-54H,9-12,17-19H2,1-8H3

InChI Key

WJQPFVUFJXLLJG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vangueria agrestis	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

Oligosaccharide
Terpene glycoside
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
Fatty alcohol
Fatty acid ester
Oxane
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.17	ALOGPS
logP	0.92	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.77	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	302.44 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	225.84 m³·mol⁻¹	ChemAxon
Polarizability	97.5 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate (NP0192091)

MOL for NP0192091 (2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

3D MOL for NP0192091 (2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

3D SDF for NP0192091 (2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

3D-SDF for NP0192091 (2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

PDB for NP0192091 (2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

3D PDB for NP0192091 (2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

SMILES for NP0192091 (2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

INCHI for NP0192091 (2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

Structure for NP0192091 (2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

3D Structure for NP0192091 (2-{[2-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)