NP-MRD: Showing NP-Card for 2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate (NP0313860)

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Record Information

Version

2.0

Created at

2022-09-11 11:39:19 UTC

Updated at

2022-09-11 11:39:19 UTC

NP-MRD ID

NP0313860

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate

Description

6-Ethyl-5-methyl-2-oxo-3-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}-2H-pyran-4-yl acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate is found in Achyrocline alata. Based on a literature review very few articles have been published on 6-ethyl-5-methyl-2-oxo-3-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}-2H-pyran-4-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112213392D          

 49 50  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 49 95  1  0
 49 96  1  0
 49 97  1  0
  2 53  1  0
  2 54  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
M  END


  Mrv1652309112213392D          

 49 50  0  0  0  0            999 V2000
   -1.4329   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -1.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -2.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -2.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -2.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058   -2.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -2.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -1.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -3.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -3.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -2.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -4.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -4.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -4.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687   -3.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -4.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -5.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -5.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -6.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114   -6.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -5.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -7.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -7.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -4.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -5.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -4.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -5.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -4.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -2.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -2.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -1.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -3.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572   -1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -1.3391    0.0000 C   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  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 15 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 38  2  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
  7 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  1  0  0  0  0
  3 48  2  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)C1=C(OC(C)=O)C(CC2=C(OC(C)=O)C(C)=C(CC)OC2=O)=C(OC(C)=O)C(CC=C(C)CCC=C(C)C)=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O11/c1-12-22(6)33(43)32-36(47-26(10)41)28(18-17-21(5)16-14-15-20(3)4)35(46-25(9)40)29(37(32)48-27(11)42)19-30-34(45-24(8)39)23(7)31(13-2)49-38(30)44/h15,17,22H,12-14,16,18-19H2,1-11H3

> <INCHI_KEY>
BTBAMGHCMIUGHZ-UHFFFAOYSA-N

> <FORMULA>
C38H48O11

> <MOLECULAR_WEIGHT>
680.791

> <EXACT_MASS>
680.319662366

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.91268640110196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-ethyl-5-methyl-2-oxo-3-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}-2H-pyran-4-yl acetate

> <JCHEM_LOGP>
6.655517245666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.590643101644726

> <JCHEM_PKA_STRONGEST_BASIC>
-6.423569234963252

> <JCHEM_POLAR_SURFACE_AREA>
148.57

> <JCHEM_REFRACTIVITY>
186.46530000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.675  -0.061   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.267  -0.684   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.103  -2.216   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.541  -3.449   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.140  -4.606   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.268  -5.230   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.384  -5.514   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.611  -6.809   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.797  -7.433   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.041  -6.525   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.877  -4.994   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.469  -4.371   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.775  -5.278   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.305  -2.839   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.449  -7.149   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.694  -6.242   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.530  -4.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.774  -3.803   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.182  -4.426   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.610  -2.271   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.854  -1.364   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.690   0.167   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.934   1.075   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.770   2.606   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.342   0.451   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.613  -8.680   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.021  -9.304   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.266  -8.396   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.102  -6.865   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.674  -9.020   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.369  -9.588   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.533 -11.119   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.289 -12.027   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.941 -11.743   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.185 -10.835   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.105 -13.274   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.513 -13.898   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.961  -8.964   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.283  -9.872   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.691  -9.248   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.935 -10.156   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.855  -7.717   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.183  -4.655   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.427  -5.562   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.835  -4.939   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.999  -3.407   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.079  -5.846   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.347  -3.123   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.755  -2.500   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   43                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   15   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   38                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   31    9   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    7   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43    3   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

View in JSmol

Synonyms

Value	Source
6-Ethyl-5-methyl-2-oxo-3-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}-2H-pyran-4-yl acetic acid	Generator

Chemical Formula

C₃₈H₄₈O₁₁

Average Mass

680.7910 Da

Monoisotopic Mass

680.31966 Da

IUPAC Name

6-ethyl-5-methyl-2-oxo-3-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}-2H-pyran-4-yl acetate

Traditional Name

2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)C1=C(OC(C)=O)C(CC2=C(OC(C)=O)C(C)=C(CC)OC2=O)=C(OC(C)=O)C(CC=C(C)CCC=C(C)C)=C1OC(C)=O

InChI Identifier

InChI=1S/C38H48O11/c1-12-22(6)33(43)32-36(47-26(10)41)28(18-17-21(5)16-14-15-20(3)4)35(46-25(9)40)29(37(32)48-27(11)42)19-30-34(45-24(8)39)23(7)31(13-2)49-38(30)44/h15,17,22H,12-14,16,18-19H2,1-11H3

InChI Key

BTBAMGHCMIUGHZ-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
Achyrocline alata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Alkyl-phenylketone
Tetracarboxylic acid or derivatives
Butyrophenone
Monoterpenoid
Aromatic monoterpenoid
Phenol ester
Monocyclic monoterpenoid
Phenylketone
Phenylpropane
Phenoxy compound
Benzoyl
Aryl alkyl ketone
Aryl ketone
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	6.66	ChemAxon
pKa (Strongest Acidic)	16.59	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	148.57 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	186.47 m³·mol⁻¹	ChemAxon
Polarizability	72.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163073824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate (NP0313860)

MOL for NP0313860 (2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate)

3D MOL for NP0313860 (2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate)

3D SDF for NP0313860 (2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate)

3D-SDF for NP0313860 (2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate)

PDB for NP0313860 (2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate)

3D PDB for NP0313860 (2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate)

SMILES for NP0313860 (2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate)

INCHI for NP0313860 (2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate)

Structure for NP0313860 (2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate)

3D Structure for NP0313860 (2-ethyl-3-methyl-6-oxo-5-{[2,4,6-tris(acetyloxy)-3-(3,7-dimethylocta-2,6-dien-1-yl)-5-(2-methylbutanoyl)phenyl]methyl}pyran-4-yl acetate)