NP-MRD: Showing NP-Card for Teuvincenone oxidated (NP0024381)

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Record Information

Version

2.0

Created at

2021-06-19 16:46:43 UTC

Updated at

2021-06-29 23:48:41 UTC

NP-MRD ID

NP0024381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Teuvincenone oxidated

Provided By

JEOL Database JEOL Logo

Description

Teuvincenone oxidated is found in Teucrium polium L. Teuvincenone oxidated was first documented in 2002 (Rodriguez, B.). Based on a literature review very few articles have been published on (2S,14S)-8-hydroxy-2,6,6,14-tetramethyl-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadeca-1(10),7,12(16)-triene-5,9,11,17-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118463D          

 46 49  0  0  0  0            999 V2000
    5.5895    0.3428    3.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196   -0.1054    2.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9986   -0.0512    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    0.7991    2.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    0.4384    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    1.6405    0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -0.5973    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192118463D          

 46 49  0  0  0  0            999 V2000
    5.5895    0.3428    3.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196   -0.1054    2.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
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 17 36  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(C(=O)C([H])([H])C([H])([H])[C@@]2(C2=C(C(=O)C3=C(O[C@@]([H])(C([H])([H])[H])C3([H])[H])C2=O)C1=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-8-7-9-13(22)11-12(15(24)17(9)26-8)20(4)6-5-10(21)19(2,3)18(20)16(25)14(11)23/h8,25H,5-7H2,1-4H3/t8-,20+/m0/s1

> <INCHI_KEY>
HOUICORSQBJZKA-FFVOIRBGSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.374

> <EXACT_MASS>
356.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.78747482923147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,14S)-8-hydroxy-2,6,6,14-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),7,12(16)-triene-5,9,11,17-tetrone

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.1608927736666663

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.085966441776282

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.575631455764107

> <JCHEM_PKA_STRONGEST_BASIC>
-3.977278801236234

> <JCHEM_POLAR_SURFACE_AREA>
97.74000000000001

> <JCHEM_REFRACTIVITY>
95.08199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,14S)-8-hydroxy-2,6,6,14-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),7,12(16)-triene-5,9,11,17-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    5.5895    0.3428    3.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196   -0.1054    2.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4477   -1.5315    2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -1.3377    1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -0.0512    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    0.7991    2.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    0.4384    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    1.6405    0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -0.5973    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -1.9042    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -2.9095    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -4.1038    0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -2.4753   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -3.5000   -1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -1.1817   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -0.7695   -2.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1326   -1.4060   -3.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -1.1538   -1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    0.7522   -2.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    1.3714   -2.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    1.4869   -2.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    0.7733   -1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.0613   -0.5529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2450    0.7338    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -2.3705    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -3.5437    1.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003   -0.3155    4.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    1.3651    3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    0.3571    4.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -0.0381    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185   -1.8607    3.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388   -2.2466    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -4.3239   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997   -0.9568   -4.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -1.2544   -3.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -2.4813   -3.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353   -0.8429   -2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -0.6698   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -2.2323   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    1.6452   -3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    2.4695   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    0.1135   -2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    1.5333   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    1.7018    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    0.9501    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    0.1744    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  2  0
 13 11  1  0
 11 10  1  0
 21 19  1  0
  9 10  2  0
  4  3  1  0
  3  2  1  0
  2  6  1  0
 21 22  1  0
 19 16  1  0
 16 15  1  0
 23 22  1  0
  9  7  1  0
 23 24  1  1
 19 20  2  0
 10 25  1  0
  7  8  2  0
  5  7  1  0
 11 12  2  0
 23 15  1  0
 13 14  1  0
  6  5  1  0
 16 17  1  6
  5  4  2  0
  2  1  1  0
  4 25  1  0
  2 30  1  6
 16 18  1  0
 23  9  1  0
 25 26  2  0
  3 31  1  0
  3 32  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.590   0.343   3.757  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.020  -0.105   2.421  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.448  -1.532   2.466  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.212  -1.338   1.688  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.999  -0.051   1.488  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.955   0.799   2.030  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.808   0.438   0.771  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.611   1.641   0.650  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.856  -0.597   0.218  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.096  -1.904   0.468  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.114  -2.910   0.002  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.156  -4.104   0.285  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.991  -2.475  -0.891  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.756  -3.500  -1.418  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.235  -1.182  -1.172  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.345  -0.770  -2.180  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.133  -1.406  -3.570  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.740  -1.154  -1.640  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.355   0.752  -2.445  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.395   1.371  -2.684  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.039   1.487  -2.502  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.090   0.773  -1.775  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.374  -0.061  -0.553  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.245   0.734   0.452  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.311  -2.370   1.206  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.591  -3.544   1.406  0.00  0.00           O+0
HETATM   27  H   UNK     0       6.400  -0.316   4.083  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.975   1.365   3.682  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.813   0.357   4.529  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.801  -0.038   1.652  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.218  -1.861   3.485  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.139  -2.247   2.010  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.403  -4.324  -1.013  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.800  -0.957  -4.316  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.107  -1.254  -3.926  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.334  -2.481  -3.575  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.535  -0.843  -2.328  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.939  -0.670  -0.677  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.857  -2.232  -1.500  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.770   1.645  -3.552  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.196   2.470  -2.041  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.606   0.114  -2.488  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.832   1.533  -1.516  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.802   1.702   0.705  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.252   0.950   0.084  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.376   0.174   1.387  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    6    1   30                                             
CONECT    3    4    2   31   32                                             
CONECT    4    3    5   25                                                  
CONECT    5    7    6    4                                                  
CONECT    6    2    5                                                       
CONECT    7    9    8    5                                                  
CONECT    8    7                                                            
CONECT    9   10    7   23                                                  
CONECT   10   11    9   25                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11                                                            
CONECT   13   15   11   14                                                  
CONECT   14   13   33                                                       
CONECT   15   13   16   23                                                  
CONECT   16   19   15   17   18                                             
CONECT   17   16   34   35   36                                             
CONECT   18   16   37   38   39                                             
CONECT   19   21   16   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   40   41                                             
CONECT   22   21   23   42   43                                             
CONECT   23   22   24   15    9                                             
CONECT   24   23   44   45   46                                             
CONECT   25   10    4   26                                                  
CONECT   26   25                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33   14                                                            
CONECT   34   17                                                            
CONECT   35   17                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
    5.5895    0.3428    3.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196   -0.1054    2.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4477   -1.5315    2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -1.3377    1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -0.0512    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    0.7991    2.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    0.4384    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    1.6405    0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -0.5973    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -1.9042    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -2.9095    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -4.1038    0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -2.4753   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -3.5000   -1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -1.1817   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -0.7695   -2.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1326   -1.4060   -3.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -1.1538   -1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    0.7522   -2.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    1.3714   -2.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    1.4869   -2.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    0.7733   -1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.0613   -0.5529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2450    0.7338    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -2.3705    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -3.5437    1.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003   -0.3155    4.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    1.3651    3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    0.3571    4.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -0.0381    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185   -1.8607    3.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388   -2.2466    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -4.3239   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997   -0.9568   -4.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -1.2544   -3.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -2.4813   -3.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353   -0.8429   -2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -0.6698   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -2.2323   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    1.6452   -3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    2.4695   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    0.1135   -2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    1.5333   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    1.7018    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    0.9501    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    0.1744    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  2  0
 13 11  1  0
 11 10  1  0
 21 19  1  0
  9 10  2  0
  4  3  1  0
  3  2  1  0
  2  6  1  0
 21 22  1  0
 19 16  1  0
 16 15  1  0
 23 22  1  0
  9  7  1  0
 23 24  1  1
 19 20  2  0
 10 25  1  0
  7  8  2  0
  5  7  1  0
 11 12  2  0
 23 15  1  0
 13 14  1  0
  6  5  1  0
 16 17  1  6
  5  4  2  0
  2  1  1  0
  4 25  1  0
  2 30  1  6
 16 18  1  0
 23  9  1  0
 25 26  2  0
  3 31  1  0
  3 32  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₆

Average Mass

356.3740 Da

Monoisotopic Mass

356.12599 Da

IUPAC Name

(2S,14S)-8-hydroxy-2,6,6,14-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),7,12(16)-triene-5,9,11,17-tetrone

Traditional Name

(2S,14S)-8-hydroxy-2,6,6,14-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),7,12(16)-triene-5,9,11,17-tetrone

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(C(=O)C([H])([H])C([H])([H])[C@@]2(C2=C(C(=O)C3=C(O[C@@]([H])(C([H])([H])[H])C3([H])[H])C2=O)C1=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H20O6/c1-8-7-9-13(22)11-12(15(24)17(9)26-8)20(4)6-5-10(21)19(2,3)18(20)16(25)14(11)23/h8,25H,5-7H2,1-4H3/t8-,20+/m0/s1

InChI Key

HOUICORSQBJZKA-FFVOIRBGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Teucrium polium	JEOL database	Rodriguez, B., Magn. Reson. Chem. 40, 752 (2002)

Chemical Taxonomy

Classification

Not classified

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	2.42	ALOGPS
logP	2.16	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.74 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	95.08 m³·mol⁻¹	ChemAxon
Polarizability	36.79 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

10228953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21599887

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rodriguez, B. (2002). Rodriguez, B., Magn. Reson. Chem. 40, 752 (2002). Mag. Reson. Chem..

Showing NP-Card for Teuvincenone oxidated (NP0024381)

MOL for NP0024381 (Teuvincenone oxidated)

3D MOL for NP0024381 (Teuvincenone oxidated)

3D SDF for NP0024381 (Teuvincenone oxidated)

3D-SDF for NP0024381 (Teuvincenone oxidated)

PDB for NP0024381 (Teuvincenone oxidated)

3D PDB for NP0024381 (Teuvincenone oxidated)

SMILES for NP0024381 (Teuvincenone oxidated)

INCHI for NP0024381 (Teuvincenone oxidated)

Structure for NP0024381 (Teuvincenone oxidated)

3D Structure for NP0024381 (Teuvincenone oxidated)