NP-MRD: Showing NP-Card for leucosceptroid J (NP0041990)

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Record Information

Version

2.0

Created at

2021-06-20 23:46:00 UTC

Updated at

2021-06-30 00:16:49 UTC

NP-MRD ID

NP0041990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

leucosceptroid J

Provided By

JEOL Database JEOL Logo

Description

Leucosceptroid I belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. leucosceptroid J is found in Leucosceptrum canum. leucosceptroid J was first documented in 2013 (Luo, S.-H., et al.). Based on a literature review very few articles have been published on Leucosceptroid I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101463D          

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M  END

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M  END


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    0.0852    3.1519   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1493   -0.2432   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7 18  1  0  0  0  0
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  5  4  1  0  0  0  0
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  4  2  2  3  0  0  0
 27 28  1  0  0  0  0
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  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0041990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12[C@]([H])(O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]3([H])OC(=O)C([H])=C3C([H])([H])[H])[C@]1([H])C(=O)[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@]2([H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O5/c1-13(2)11-19-25(28)16(5)17-8-7-14(3)21(17)22(27)23(25)24(6,30-19)10-9-18-15(4)12-20(26)29-18/h11-12,14,16-19,21,23,28H,7-10H2,1-6H3/t14-,16-,17-,18-,19+,21+,23-,24-,25-/m0/s1

> <INCHI_KEY>
QRUZTMJNZQJLOO-JFIREUBISA-N

> <FORMULA>
C25H36O5

> <MOLECULAR_WEIGHT>
416.558

> <EXACT_MASS>
416.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.32781619945886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-{2-[(1S,3R,3aR,4S,4aS,7S,7aR,8aR)-3a-hydroxy-1,4,7-trimethyl-3-(2-methylprop-1-en-1-yl)-8-oxo-decahydro-1H-indeno[5,6-c]furan-1-yl]ethyl}-4-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.384706948

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.092360931782892

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.911529030822382

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6255700488316585

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
115.56339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-{2-[(1S,3R,3aR,4S,4aS,7S,7aR,8aR)-3a-hydroxy-1,4,7-trimethyl-3-(2-methylprop-1-en-1-yl)-8-oxo-octahydroindeno[5,6-c]furan-1-yl]ethyl}-4-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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      -4.085  -0.930   0.150  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.776  -0.337   0.607  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.805   0.202   2.010  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.709  -0.325  -0.219  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.326   0.199   0.046  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.563  -0.927  -0.085  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.916  -0.409  -0.139  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.462  -0.564   1.289  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.713  -1.288  -1.133  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.745  -2.787  -0.790  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.481  -3.598  -1.863  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.783  -3.486  -3.110  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.392  -4.720  -3.527  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.762  -4.965  -4.539  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.860  -5.720  -2.571  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.497  -5.062  -1.603  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.174  -5.656  -0.421  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.790   1.048  -0.689  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.425   2.138   0.179  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.486   1.956   0.776  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.812   3.518   0.110  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.193   4.491   1.231  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.487   5.245   0.950  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.983   5.438   1.352  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.105   4.861   0.442  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.302   3.403   0.267  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.271   2.657  -0.936  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.797   2.760  -0.994  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.271   1.204  -0.967  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.055   0.730  -2.318  0.00  0.00           O+0
HETATM   31  H   UNK     0      -4.034  -1.318  -0.872  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.874  -0.172   0.178  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.374  -1.759   0.805  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.867   0.664   2.322  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.586   0.965   2.102  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.027  -0.604   2.717  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.834  -0.763  -1.209  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.226   0.579   1.066  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.545  -0.420   1.334  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.978   0.134   1.982  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.239  -1.560   1.690  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.742  -0.912  -1.206  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.264  -1.182  -2.128  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.242  -2.934   0.175  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.716  -3.153  -0.694  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.499  -3.220  -2.006  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.697  -6.776  -2.691  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.225  -5.353  -0.392  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.692  -5.331   0.506  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.142  -6.750  -0.448  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.329   1.133  -1.644  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.077   3.944  -0.868  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.313   3.948   2.178  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.421   5.818   0.018  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.707   5.947   1.761  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.333   4.556   0.862  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.635   5.456   2.392  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.214   6.470   1.069  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.101   5.386  -0.520  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.101   4.970   0.882  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.051   2.861   1.190  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.085   3.152  -1.852  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.211   2.130  -1.787  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.257   2.482  -0.042  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.104   3.789  -1.211  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.149  -0.243  -2.303  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    4    1                                                  
CONECT    3    2   34   35   36                                             
CONECT    4    5    2   37                                                  
CONECT    5   29    6    4   38                                             
CONECT    6    5    7                                                       
CONECT    7    9    6   18    8                                             
CONECT    8    7   39   40   41                                             
CONECT    9    7   10   42   43                                             
CONECT   10    9   11   44   45                                             
CONECT   11   10   12   16   46                                             
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   47                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   48   49   50                                             
CONECT   18   29   19    7   51                                             
CONECT   19   20   18   21                                                  
CONECT   20   19                                                            
CONECT   21   26   19   52   22                                             
CONECT   22   23   21   24   53                                             
CONECT   23   22   54   55   56                                             
CONECT   24   22   25   57   58                                             
CONECT   25   26   24   59   60                                             
CONECT   26   25   21   27   61                                             
CONECT   27   29   26   28   62                                             
CONECT   28   27   63   64   65                                             
CONECT   29   18   27    5   30                                             
CONECT   30   29   66                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   15                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END

RDKit          3D

66 69  0  0  0  0  0  0  0  0999 V2000
   -4.0849   -0.9303    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761   -0.3371    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    0.2019    2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -0.3246   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    0.1994    0.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5627   -0.9265   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -0.4093   -0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4615   -0.5642    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -1.2876   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -2.7867   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -3.5980   -1.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7830   -3.4860   -3.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -4.7197   -3.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -4.9649   -4.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -5.7197   -2.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -5.0622   -1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -5.6557   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    1.0479   -0.6892 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4245    2.1380    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857    1.9556    0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    3.5178    0.1099 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1934    4.4908    1.2313 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4869    5.2451    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    5.4378    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    4.8605    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    3.4029    0.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2712    2.6567   -0.9356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7967    2.7599   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    1.2041   -0.9668 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0550    0.7296   -2.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -1.3179   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8742   -0.1718    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741   -1.7587    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.6639    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    0.9645    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -0.6043    2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -0.7630   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    0.5785    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.4198    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    0.1336    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.5601    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.9120   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -1.1815   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -2.9341    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -3.1530   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -3.2197   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971   -6.7755   -2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -5.3526   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921   -5.3308    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -6.7499   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    1.1332   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    3.9438   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    3.9476    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    5.8177    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    5.9466    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    4.5563    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    5.4559    2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    6.4702    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    5.3864   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    4.9699    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    2.8612    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852    3.1519   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    2.1298   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    2.4823   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    3.7889   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -0.2432   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
 25 26  1  0
 19 20  2  0
 18 29  1  0
  7  9  1  6
 26 21  1  0
  9 10  1  0
 10 11  1  0
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 29 27  1  0
 18 19  1  0
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 29  5  1  0
 12 13  1  0
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 15 16  2  0
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  5  6  1  0
 13 14  2  0
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 16 17  1  0
  7 18  1  0
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 22 23  1  0
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  4  2  2  3
 27 28  1  0
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  7  8  1  0
  2  1  1  0
 29 30  1  6
 24 25  1  0
 18 51  1  6
 27 62  1  6
 22 53  1  1
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
  5 38  1  1
  4 37  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
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 23 54  1  0
 23 55  1  0
 23 56  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 30 66  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₅

Average Mass

416.5580 Da

Monoisotopic Mass

416.25627 Da

IUPAC Name

(5S)-5-{2-[(1S,3R,3aR,4S,4aS,7S,7aR,8aR)-3a-hydroxy-1,4,7-trimethyl-3-(2-methylprop-1-en-1-yl)-8-oxo-decahydro-1H-indeno[5,6-c]furan-1-yl]ethyl}-4-methyl-2,5-dihydrofuran-2-one

Traditional Name

(5S)-5-{2-[(1S,3R,3aR,4S,4aS,7S,7aR,8aR)-3a-hydroxy-1,4,7-trimethyl-3-(2-methylprop-1-en-1-yl)-8-oxo-octahydroindeno[5,6-c]furan-1-yl]ethyl}-4-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12[C@]([H])(O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]3([H])OC(=O)C([H])=C3C([H])([H])[H])[C@]1([H])C(=O)[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@]2([H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H36O5/c1-13(2)11-19-25(28)16(5)17-8-7-14(3)21(17)22(27)23(25)24(6,30-19)10-9-18-15(4)12-20(26)29-18/h11-12,14,16-19,21,23,28H,7-10H2,1-6H3/t14-,16-,17-,18-,19+,21+,23-,24-,25-/m0/s1

InChI Key

QRUZTMJNZQJLOO-JFIREUBISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Leucosceptrum canum	JEOL database	Luo, S.-H., et al, Phytochemistry 86, 29 (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
Sesquiterpenoid
C-glycosyl compound
Glycosyl compound
2-furanone
Monosaccharide
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
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	3.42	ALOGPS
logP	4.38	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.56 m³·mol⁻¹	ChemAxon
Polarizability	47.33 Å³	ChemAxon
Number of Rings	4	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

102194392

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Luo, S.-H., et al. (2013). Luo, S.-H., et al, Phytochemistry 86, 29 (2013) . Phytochem..

Showing NP-Card for leucosceptroid J (NP0041990)

MOL for NP0041990 (leucosceptroid J)

3D MOL for NP0041990 (leucosceptroid J)

3D SDF for NP0041990 (leucosceptroid J)

3D-SDF for NP0041990 (leucosceptroid J)

PDB for NP0041990 (leucosceptroid J)

3D PDB for NP0041990 (leucosceptroid J)

SMILES for NP0041990 (leucosceptroid J)

INCHI for NP0041990 (leucosceptroid J)

Structure for NP0041990 (leucosceptroid J)

3D Structure for NP0041990 (leucosceptroid J)