NP-MRD: Showing NP-Card for panamonon B (NP0042110)

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Record Information

Version

2.0

Created at

2021-06-20 23:51:27 UTC

Updated at

2021-06-30 00:17:00 UTC

NP-MRD ID

NP0042110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

panamonon B

Provided By

JEOL Database JEOL Logo

Description

(3AR)-3aalpha-[(E)-3,7-Dimethyl-5-oxo-3,6-octadienyl]-3a,6,7,7abeta-tetrahydrobenzofuran-2,5(3H,4H)-dione belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. panamonon B is found in Litsea panamonja (Nees) Hook. f. panamonon B was first documented in 2013 (Wang, Y.-S., et al.). Based on a literature review very few articles have been published on (3aR)-3aalpha-[(E)-3,7-Dimethyl-5-oxo-3,6-octadienyl]-3a,6,7,7abeta-tetrahydrobenzofuran-2,5(3H,4H)-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101513D          

 46 47  0  0  0  0            999 V2000
   -1.0842    1.6969    7.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.6142    7.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -0.7628    7.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    0.9176    5.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -0.0352    4.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -1.1415    5.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    0.4927    3.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -0.0356    2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -1.2067    2.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    0.5698    1.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4081    0.2132   -1.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3367    1.5474   -1.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7713    1.3202   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    2.0721   -0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    0.1912   -1.6004 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8120   -1.8929   -2.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614    0.1632   -2.0569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5254    1.7278    8.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    1.5073    8.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 31  1  0  0  0  0
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  9 33  1  0  0  0  0
M  END

     RDKit          3D

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   -0.5375    0.6142    7.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101513D          

 46 47  0  0  0  0            999 V2000
   -1.0842    1.6969    7.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])C(=O)C2([H])[H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O4/c1-12(2)8-15(20)9-13(3)6-7-18-10-14(19)4-5-16(18)22-17(21)11-18/h8-9,16H,4-7,10-11H2,1-3H3/b13-9+/t16-,18+/m0/s1

> <INCHI_KEY>
CZOVABDTQKBIMY-GNOWRCIYSA-N

> <FORMULA>
C18H24O4

> <MOLECULAR_WEIGHT>
304.386

> <EXACT_MASS>
304.167459253

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.66687012887778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,7aS)-3a-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dien-1-yl]-octahydro-1-benzofuran-2,5-dione

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
3.048379891000001

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.25625171534426

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7881813106044926

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
85.15979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,7aS)-3a-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dien-1-yl]-tetrahydro-3H-1-benzofuran-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
   -1.0842    1.6969    7.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.6142    7.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -0.7628    7.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    0.9176    5.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -0.0352    4.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -1.1415    5.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    0.4927    3.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -0.0356    2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -1.2067    2.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    0.5698    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -0.3352    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    0.2132   -1.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3367    1.5474   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    1.3202   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    2.0721   -0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    0.1912   -1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -1.0886   -1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -0.7362   -2.2908 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5442   -1.8260   -2.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107   -1.2871   -2.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120   -1.8929   -2.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614    0.1632   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    1.7278    8.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    1.5073    8.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    2.6893    7.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -1.5621    6.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -0.9055    8.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -0.8928    8.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    1.9476    5.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    1.3558    3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -2.1447    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -1.1297    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -1.2518    3.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    0.7519    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    1.5531    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -0.4970    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -1.3258    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    2.3062   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    1.9565   -2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -0.0270   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    0.5634   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -1.7586   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -1.6557   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.2801   -3.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    0.8003   -2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    0.3917   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 18  1  0
 11 10  1  0
 10  8  1  0
 14 16  1  0
  8  7  2  0
 14 13  1  0
  7  5  1  0
 16 17  1  0
 14 15  2  0
 17 18  1  0
 20 21  2  0
 18 19  1  0
  5  4  1  0
 19 20  1  0
  4  2  2  3
 20 22  1  0
  5  6  2  0
  2  1  1  0
 12 13  1  0
  2  3  1  0
 12 11  1  1
  8  9  1  0
 12 22  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 13 38  1  0
 13 39  1  0
 18 44  1  6
 22 45  1  0
 22 46  1  0
 11 36  1  0
 11 37  1  0
 10 34  1  0
 10 35  1  0
  7 30  1  0
  4 29  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.084   1.697   7.957  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.538   0.614   7.064  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.577  -0.763   7.670  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.075   0.918   5.835  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.555  -0.035   4.871  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.964  -1.141   5.192  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.642   0.493   3.475  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.378  -0.036   2.476  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.314  -1.207   2.626  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.313   0.570   1.086  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.539  -0.335   0.112  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.408   0.213  -1.352  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.337   1.547  -1.396  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.771   1.320  -0.934  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.299   2.072  -0.116  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.552   0.191  -1.600  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.729  -1.089  -1.782  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.342  -0.736  -2.291  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.544  -1.826  -2.472  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.811  -1.287  -2.498  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.812  -1.893  -2.837  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.761   0.163  -2.057  0.00  0.00           C+0
HETATM   23  H   UNK     0      -0.525   1.728   8.899  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.139   1.507   8.184  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.016   2.689   7.499  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.583  -1.562   6.926  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.276  -0.906   8.341  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.495  -0.893   8.254  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.122   1.948   5.493  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.013   1.356   3.273  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.786  -2.145   2.429  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.145  -1.130   1.916  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.774  -1.252   3.617  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.333   0.752   0.732  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.833   1.553   1.139  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.457  -0.497   0.542  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.011  -1.326   0.093  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.138   2.306  -0.768  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.377   1.956  -2.412  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.443  -0.027  -1.003  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.885   0.563  -2.576  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.229  -1.759  -2.492  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.673  -1.656  -0.847  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.475  -0.280  -3.285  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.795   0.800  -2.947  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.606   0.392  -1.406  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   26   27   28                                             
CONECT    4    5    2   29                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5   30                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   31   32   33                                             
CONECT   10   11    8   34   35                                             
CONECT   11   10   12   36   37                                             
CONECT   12   18   13   11   22                                             
CONECT   13   14   12   38   39                                             
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17   40   41                                             
CONECT   17   16   18   42   43                                             
CONECT   18   12   17   19   44                                             
CONECT   19   18   20                                                       
CONECT   20   21   19   22                                                  
CONECT   21   20                                                            
CONECT   22   20   12   45   46                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    7                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

RDKit          3D

46 47  0  0  0  0  0  0  0  0999 V2000
   -1.0842    1.6969    7.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.6142    7.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -0.7628    7.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    0.9176    5.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -0.0352    4.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -1.1415    5.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    0.4927    3.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -0.0356    2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -1.2067    2.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    0.5698    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -0.3352    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    0.2132   -1.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3367    1.5474   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    1.3202   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    2.0721   -0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    0.1912   -1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -1.0886   -1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5442   -1.8260   -2.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8120   -1.8929   -2.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0134    1.3558    3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -2.1447    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -1.1297    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -1.2518    3.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    0.7519    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    1.5531    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -0.4970    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -1.3258    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    2.3062   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    1.9565   -2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -0.0270   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    0.5634   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -1.7586   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -1.6557   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.2801   -3.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    0.8003   -2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    0.3917   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 18  1  0
 11 10  1  0
 10  8  1  0
 14 16  1  0
  8  7  2  0
 14 13  1  0
  7  5  1  0
 16 17  1  0
 14 15  2  0
 17 18  1  0
 20 21  2  0
 18 19  1  0
  5  4  1  0
 19 20  1  0
  4  2  2  3
 20 22  1  0
  5  6  2  0
  2  1  1  0
 12 13  1  0
  2  3  1  0
 12 11  1  1
  8  9  1  0
 12 22  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 13 38  1  0
 13 39  1  0
 18 44  1  6
 22 45  1  0
 22 46  1  0
 11 36  1  0
 11 37  1  0
 10 34  1  0
 10 35  1  0
  7 30  1  0
  4 29  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄O₄

Average Mass

304.3860 Da

Monoisotopic Mass

304.16746 Da

IUPAC Name

(3aR,7aS)-3a-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dien-1-yl]-octahydro-1-benzofuran-2,5-dione

Traditional Name

(3aR,7aS)-3a-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dien-1-yl]-tetrahydro-3H-1-benzofuran-2,5-dione

CAS Registry Number

Not Available

SMILES

[H]C(C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])C(=O)C2([H])[H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H24O4/c1-12(2)8-15(20)9-13(3)6-7-18-10-14(19)4-5-16(18)22-17(21)11-18/h8-9,16H,4-7,10-11H2,1-3H3/b13-9+/t16-,18+/m0/s1

InChI Key

CZOVABDTQKBIMY-GNOWRCIYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Litsea panamanja	JEOL database	Wang, Y.-S., et al, Phytochem. Lett. 6, 26 (2013)

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
Bicyclic monoterpenoid
Monoterpenoid
Benzofuran
Gamma butyrolactone
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Oxolane
Carboxylic acid ester
Cyclic ketone
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.15	ALOGPS
logP	3.05	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	18.26	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.16 m³·mol⁻¹	ChemAxon
Polarizability	33.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

102202208

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, Y.-S., et al. (2013). Wang, Y.-S., et al, Phytochem. Lett. 6, 26 (2013) . Phytochem..

Showing NP-Card for panamonon B (NP0042110)

MOL for NP0042110 (panamonon B)

3D MOL for NP0042110 (panamonon B)

3D SDF for NP0042110 (panamonon B)

3D-SDF for NP0042110 (panamonon B)

PDB for NP0042110 (panamonon B)

3D PDB for NP0042110 (panamonon B)

SMILES for NP0042110 (panamonon B)

INCHI for NP0042110 (panamonon B)

Structure for NP0042110 (panamonon B)

3D Structure for NP0042110 (panamonon B)