NP-MRD: Showing NP-Card for 8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate (NP0197170)

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Record Information

Version

2.0

Created at

2022-09-04 15:23:09 UTC

Updated at

2022-09-04 15:23:09 UTC

NP-MRD ID

NP0197170

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate

Description

8-(6-Ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxo-4H-pyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate is found in Peronia verruculata. Based on a literature review very few articles have been published on 8-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxo-4H-pyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217232D          

 47 48  0  0  0  0            999 V2000
    1.3333   -1.0816    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
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    3.3408   -1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    1.1012    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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  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
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 46 47  1  0  0  0  0
M  END

     RDKit          3D

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 39 38  1  0
 10 11  1  0
 38 37  1  0
 17 66  1  0
 17 67  1  0
 17 68  1  0
 16 64  1  0
 16 65  1  0
 14 62  1  6
 15 63  1  0
 12 58  1  1
 13 59  1  0
 13 60  1  0
 13 61  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 23 72  1  0
 23 73  1  0
 23 74  1  0
  7 54  1  1
  8 55  1  0
  8 56  1  0
  8 57  1  0
  6 53  1  0
  2 51  1  0
  2 52  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 24 75  1  1
 25 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  1
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  6
 36 90  1  0
 36 91  1  0
 36 92  1  0
 47101  1  0
 47102  1  0
 47103  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
M  END


  Mrv1652309042217232D          

 47 48  0  0  0  0            999 V2000
    1.3333   -1.0816    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
    2.6835   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408   -1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    0.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    2.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531    2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932    2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -1.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540   -2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -4.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342   -3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   -4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -3.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -2.0171    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 10 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
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  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
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 33 46  2  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)C(C)C1=C(C)C(=O)C(C)=C(O1)C(C)C(OC(=O)CC)C(C)C(OC(=O)CC)C(C)=CC(C)C1=C(C)C(=O)C(C)=C(CC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O9/c1-14-28(39)21(7)36-24(10)33(43)25(11)37(47-36)27(13)38(46-31(41)17-4)26(12)35(45-30(40)16-3)20(6)18-19(5)34-23(9)32(42)22(8)29(15-2)44-34/h18-19,21,26-28,35,38-39H,14-17H2,1-13H3

> <INCHI_KEY>
VMZQAJMCMVLJFB-UHFFFAOYSA-N

> <FORMULA>
C38H56O9

> <MOLECULAR_WEIGHT>
656.857

> <EXACT_MASS>
656.392433383

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.01585812839409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxo-4H-pyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate

> <JCHEM_LOGP>
7.1671344093333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.827054964158961

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8744461586768706

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
187.27450000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.489  -2.019   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       5.009  -1.146   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.236  -2.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.505   0.309   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.513   1.473   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.009   2.929   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.017   4.093   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.497   3.220   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.489   2.055   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.993   0.600   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.977   2.347   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.032   1.182   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.544   1.473   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.552   0.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.064   0.600   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.048   2.929   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.560   3.220   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.040   4.093   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.544   5.548   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.472   3.802   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.481   4.966   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.026   1.182   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.034   2.347   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.530  -0.273   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.042  -0.564   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.546  -2.019   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.950  -2.898   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.058  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.066  -1.146   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.521  -1.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.127  -2.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.026  -2.892   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.538  -3.183   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.042  -4.638   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.554  -4.929   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.562  -3.765   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.058  -6.384   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.050  -7.549   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.570  -6.675   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.075  -8.131   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.034  -5.802   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.538  -7.258   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.521  -5.511   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.513  -6.675   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.017  -4.056   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.505  -3.765   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12   22                                                  
CONECT   22   21                                                            
CONECT   23    6   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   35   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   33   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

View in JSmol

Synonyms

Value	Source
8-(6-Ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxo-4H-pyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoic acid	Generator

Chemical Formula

C₃₈H₅₆O₉

Average Mass

656.8570 Da

Monoisotopic Mass

656.39243 Da

IUPAC Name

8-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxo-4H-pyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate

Traditional Name

8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate

CAS Registry Number

Not Available

SMILES

CCC(O)C(C)C1=C(C)C(=O)C(C)=C(O1)C(C)C(OC(=O)CC)C(C)C(OC(=O)CC)C(C)=CC(C)C1=C(C)C(=O)C(C)=C(CC)O1

InChI Identifier

InChI=1S/C38H56O9/c1-14-28(39)21(7)36-24(10)33(43)25(11)37(47-36)27(13)38(46-31(41)17-4)26(12)35(45-30(40)16-3)20(6)18-19(5)34-23(9)32(42)22(8)29(15-2)44-34/h18-19,21,26-28,35,38-39H,14-17H2,1-13H3

InChI Key

VMZQAJMCMVLJFB-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
Peronia verruculata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Pyranone
Dicarboxylic acid or derivatives
Pyran
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Cyclic ketone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
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	7.17	ChemAxon
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	187.27 m³·mol⁻¹	ChemAxon
Polarizability	73.02 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

74051210

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate (NP0197170)

MOL for NP0197170 (8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate)

3D MOL for NP0197170 (8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate)

3D SDF for NP0197170 (8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate)

3D-SDF for NP0197170 (8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate)

PDB for NP0197170 (8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate)

3D PDB for NP0197170 (8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate)

SMILES for NP0197170 (8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate)

INCHI for NP0197170 (8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate)

Structure for NP0197170 (8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate)

3D Structure for NP0197170 (8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-[6-(3-hydroxypentan-2-yl)-3,5-dimethyl-4-oxopyran-2-yl]-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl propanoate)