NP-MRD: Showing NP-Card for (2r,3r,4s,5r,6s)-4-{[(2s,3r,4s,5s,6r)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2z)-2-methylbut-2-enoate (NP0322004)

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Record Information

Version

2.0

Created at

2022-09-12 00:30:55 UTC

Updated at

2022-09-12 00:30:55 UTC

NP-MRD ID

NP0322004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5r,6s)-4-{[(2s,3r,4s,5s,6r)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2z)-2-methylbut-2-enoate

Description

3-[[3-O-(3-O-Acetyl-beta-D-fucopyranosyl)-2-O,4-O-diangeloyl-6-deoxy-beta-D-glucopyranosyl]oxy]carvacrol 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. (2r,3r,4s,5r,6s)-4-{[(2s,3r,4s,5s,6r)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2z)-2-methylbut-2-enoate is found in Melampodium divaricatum. Based on a literature review very few articles have been published on 3-[[3-O-(3-O-Acetyl-beta-D-fucopyranosyl)-2-O,4-O-diangeloyl-6-deoxy-beta-D-glucopyranosyl]oxy]carvacrol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122202302D          

 47 49  0  0  1  0            999 V2000
    1.4289    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
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  1  2  1  0  0  0  0
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  8  7  1  1  0  0  0
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  9 10  1  6  0  0  0
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M  END

     RDKit          3D

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 15 62  1  0
 15 63  1  0
  8 55  1  1
  4 52  1  0
  4 53  1  0
  4 54  1  0
  2 51  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 33 82  1  1
 35 83  1  1
 37 84  1  6
 38 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  1
 40 89  1  0
 41 90  1  1
 44 91  1  0
 44 92  1  0
 44 93  1  0
 46 94  1  1
 47 95  1  0
M  END


  Mrv1652309122202302D          

 47 49  0  0  1  0            999 V2000
    1.4289    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
    0.0000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -4.2112    0.0000 C   0  0  0  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   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  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  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  6  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
 35 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0322004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@@H]1[C@@H](C)O[C@@H](OC2=C(C=CC(C)=C2O)C(C)C)[C@H](OC(=O)C(\C)=C/C)[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O13/c1-11-16(5)31(39)44-26-20(9)42-34(46-27-22(15(3)4)14-13-18(7)23(27)36)30(45-32(40)17(6)12-2)29(26)47-33-25(38)28(43-21(10)35)24(37)19(8)41-33/h11-15,19-20,24-26,28-30,33-34,36-38H,1-10H3/b16-11-,17-12-/t19-,20-,24+,25-,26-,28+,29+,30-,33+,34+/m1/s1

> <INCHI_KEY>
QEVIDQMCJLGZGX-MHMICXJBSA-N

> <FORMULA>
C34H48O13

> <MOLECULAR_WEIGHT>
664.745

> <EXACT_MASS>
664.309491606

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.62101535209658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6S)-4-{[(2S,3R,4S,5S,6R)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-2-methyl-5-{[(2Z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
6.046461786666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.275392575655287

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.2887082257355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.626968044753779

> <JCHEM_POLAR_SURFACE_AREA>
176.51

> <JCHEM_REFRACTIVITY>
167.53320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6S)-4-{[(2S,3R,4S,5S,6R)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2Z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.136  -7.861   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+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   33                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   25    8   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   46                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   35   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Value	Source
3-[[3-O-(3-O-Acetyl-b-D-fucopyranosyl)-2-O,4-O-diangeloyl-6-deoxy-b-D-glucopyranosyl]oxy]carvacrol	Generator
3-[[3-O-(3-O-Acetyl-β-D-fucopyranosyl)-2-O,4-O-diangeloyl-6-deoxy-β-D-glucopyranosyl]oxy]carvacrol	Generator

Chemical Formula

C₃₄H₄₈O₁₃

Average Mass

664.7450 Da

Monoisotopic Mass

664.30949 Da

IUPAC Name

(2R,3R,4S,5R,6S)-4-{[(2S,3R,4S,5S,6R)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-2-methyl-5-{[(2Z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(2R,3R,4S,5R,6S)-4-{[(2S,3R,4S,5S,6R)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2Z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@@H]1[C@@H](C)O[C@@H](OC2=C(C=CC(C)=C2O)C(C)C)[C@H](OC(=O)C(\C)=C/C)[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]1O

InChI Identifier

InChI=1S/C34H48O13/c1-11-16(5)31(39)44-26-20(9)42-34(46-27-22(15(3)4)14-13-18(7)23(27)36)30(45-32(40)17(6)12-2)29(26)47-33-25(38)28(43-21(10)35)24(37)19(8)41-33/h11-15,19-20,24-26,28-30,33-34,36-38H,1-10H3/b16-11-,17-12-/t19-,20-,24+,25-,26-,28+,29+,30-,33+,34+/m1/s1

InChI Key

QEVIDQMCJLGZGX-MHMICXJBSA-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
Melampodium divaricatum	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
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Cumene
Phenylpropane
Tricarboxylic acid or derivatives
Phenoxy compound
O-cresol
Phenol ether
Toluene
1-hydroxy-4-unsubstituted benzenoid
Phenol
Fatty acid ester
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	6.05	ChemAxon
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	176.51 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	167.53 m³·mol⁻¹	ChemAxon
Polarizability	69.62 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

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

100938435

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5r,6s)-4-{[(2s,3r,4s,5s,6r)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2z)-2-methylbut-2-enoate (NP0322004)

MOL for NP0322004 ((2r,3r,4s,5r,6s)-4-{[(2s,3r,4s,5s,6r)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0322004 ((2r,3r,4s,5r,6s)-4-{[(2s,3r,4s,5s,6r)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0322004 ((2r,3r,4s,5r,6s)-4-{[(2s,3r,4s,5s,6r)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0322004 ((2r,3r,4s,5r,6s)-4-{[(2s,3r,4s,5s,6r)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2z)-2-methylbut-2-enoate)

PDB for NP0322004 ((2r,3r,4s,5r,6s)-4-{[(2s,3r,4s,5s,6r)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0322004 ((2r,3r,4s,5r,6s)-4-{[(2s,3r,4s,5s,6r)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0322004 ((2r,3r,4s,5r,6s)-4-{[(2s,3r,4s,5s,6r)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0322004 ((2r,3r,4s,5r,6s)-4-{[(2s,3r,4s,5s,6r)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2z)-2-methylbut-2-enoate)

Structure for NP0322004 ((2r,3r,4s,5r,6s)-4-{[(2s,3r,4s,5s,6r)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0322004 ((2r,3r,4s,5r,6s)-4-{[(2s,3r,4s,5s,6r)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-3-yl (2z)-2-methylbut-2-enoate)