NP-MRD: Showing NP-Card for 6-{[3-(acetyloxy)-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate (NP0256658)

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Record Information

Version

1.0

Created at

2022-09-07 21:33:47 UTC

Updated at

2022-09-07 21:33:47 UTC

NP-MRD ID

NP0256658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

6-{[3-(Acetyloxy)-6-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate 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. 6-{[3-(acetyloxy)-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate is found in Melampodium divaricatum. 6-{[3-(Acetyloxy)-6-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181500182D          

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M  END

     RDKit          3D

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 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 15 62  1  1
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
 44 92  1  6
 45 93  1  0
 46 94  1  6
 47 95  1  0
M  END


  Mrv1533004181500182D          

 47 49  0  0  0  0            999 V2000
   -2.1434   -0.4125    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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    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
   -3.5724   -2.8875    0.0000 O   0  0  0  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
   -1.4289   -4.1250    0.0000 C   0  0  0  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   -4.9500    0.0000 O   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
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  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  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 23 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
 40 43  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  8 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1C(C)OC(OC2C(OC(C)=O)C(C)OC(OC3=C(O)C(C)=CC=C3C(C)C)C2OC(=O)C(C)=CC)C(O)C1O

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

> <INCHI_KEY>
RQUPIDWROZESMI-UHFFFAOYSA-N

> <FORMULA>
C34H48O13

> <MOLECULAR_WEIGHT>
664.745

> <EXACT_MASS>
664.309491606

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.23400690985343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
6.046461786666665

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.276472478488884

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.2887159949052

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915604046952852

> <JCHEM_POLAR_SURFACE_AREA>
176.51

> <JCHEM_REFRACTIVITY>
167.53320000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.668  -6.930   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   46                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   44                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   25   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   23   14   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40                                                            
CONECT   44   12   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    8   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Value	Source
6-{[3-(acetyloxy)-6-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₄H₄₈O₁₃

Average Mass

664.7450 Da

Monoisotopic Mass

664.30949 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1C(C)OC(OC2C(OC(C)=O)C(C)OC(OC3=C(O)C(C)=CC=C3C(C)C)C2OC(=O)C(C)=CC)C(O)C1O

InChI Identifier

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

InChI Key

RQUPIDWROZESMI-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
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
O-glycosyl compound
Glycosyl compound
Disaccharide
Monoterpenoid
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Phenylpropane
Cumene
Tricarboxylic acid or derivatives
O-cresol
Phenoxy compound
Phenol ether
Toluene
1-hydroxy-4-unsubstituted benzenoid
Phenol
Fatty acid ester
Monocyclic benzene moiety
Oxane
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
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	4.59	ALOGPS
logP	6.05	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	-3.7	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	69.23 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

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 6-{[3-(acetyloxy)-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate (NP0256658)

MOL for NP0256658 (6-{[3-(acetyloxy)-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

3D MOL for NP0256658 (6-{[3-(acetyloxy)-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

3D SDF for NP0256658 (6-{[3-(acetyloxy)-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

3D-SDF for NP0256658 (6-{[3-(acetyloxy)-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

PDB for NP0256658 (6-{[3-(acetyloxy)-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

3D PDB for NP0256658 (6-{[3-(acetyloxy)-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

SMILES for NP0256658 (6-{[3-(acetyloxy)-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

INCHI for NP0256658 (6-{[3-(acetyloxy)-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

Structure for NP0256658 (6-{[3-(acetyloxy)-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)

3D Structure for NP0256658 (6-{[3-(acetyloxy)-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methylbut-2-enoate)