NP-MRD: Showing NP-Card for empetrikarinol A (NP0036992)

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Record Information

Version

2.0

Created at

2021-06-20 20:01:24 UTC

Updated at

2021-06-30 00:08:56 UTC

NP-MRD ID

NP0036992

Secondary Accession Numbers

None

Natural Product Identification

Common Name

empetrikarinol A

Provided By

JEOL Database JEOL Logo

Description

Empetrikarinol A belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. empetrikarinol A is found in Hypericum empetrifolium. empetrikarinol A was first documented in 2012 (Schmidt, S., et al.). Based on a literature review very few articles have been published on Empetrikarinol A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122013D          

 53 54  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122013D          

 53 54  0  0  0  0            999 V2000
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   -0.3860    3.4384    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.2614   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    1.0385    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.4080   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -0.4539    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    1.6974   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    0.7572   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    2.2808   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -2.6818    2.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -2.1974    2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845   -2.4862    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -4.3751    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
  9  7  1  0  0  0  0
 15 16  1  0  0  0  0
  7 24  1  0  0  0  0
 18 19  2  0  0  0  0
 24 23  1  0  0  0  0
 20 22  1  0  0  0  0
 10 17  2  0  0  0  0
  7  8  1  1  0  0  0
 11 12  2  0  0  0  0
  7  6  1  0  0  0  0
 11 10  1  0  0  0  0
  6  5  1  0  0  0  0
 12 14  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  2  3  0  0  0
 14 15  2  0  0  0  0
  2  1  1  0  0  0  0
 15 17  1  0  0  0  0
  2  3  1  0  0  0  0
 10  9  1  0  0  0  0
 24 25  1  0  0  0  0
 14 41  1  0  0  0  0
 24 52  1  6  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 20 43  1  6  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 13 40  1  0  0  0  0
 16 42  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  4 32  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C2([H])[H])=C1C(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-11(2)7-6-8-20(5)16(23)9-13-14(21)10-15(22)17(19(13)25-20)18(24)12(3)4/h7,10,12,16,21-23H,6,8-9H2,1-5H3/t16-,20+/m0/s1

> <INCHI_KEY>
OTCGNFYHXWMHCW-OXJNMPFZSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.439

> <EXACT_MASS>
348.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.70740034799633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-8-yl]propan-1-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.5039868133333325

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.140760803811078

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.077777456956046

> <JCHEM_PKA_STRONGEST_BASIC>
-3.335980557502838

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
98.14189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-3,4-dihydro-1-benzopyran-8-yl]propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -2.0989    0.7502   -3.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -0.7211   -3.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -1.2561   -4.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -1.4496   -2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -2.9181   -2.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797   -3.2782   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -2.6359    0.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3114   -3.2293    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.2296   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -0.3552    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -0.7426    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    0.2127    3.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.1805    4.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    1.5411    2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2051    1.4739   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    2.6335   -0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    0.6095   -1.0288 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3342    0.1720   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    1.3815   -2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -2.1633    2.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -2.8869    0.9194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4614   -4.2819    1.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    1.3329   -3.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    0.9581   -4.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    1.1073   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -1.1597   -5.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -2.3075   -4.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -0.6900   -4.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -0.9445   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -3.3081   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -3.4575   -3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -3.0010   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -4.3717   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -3.0519    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -2.7552    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -4.3081    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188    0.5868    4.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890    2.2916    3.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    3.4384    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.2614   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    1.0385    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.4080   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -0.4539    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    1.6974   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    0.7572   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    2.2808   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -2.6818    2.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -2.1974    2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845   -2.4862    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -4.3751    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 20  1  0
 20 21  1  0
 11 23  1  0
 12 13  1  0
  9  7  1  0
 15 16  1  0
  7 24  1  0
 18 19  2  0
 24 23  1  0
 20 22  1  0
 10 17  2  0
  7  8  1  1
 11 12  2  0
  7  6  1  0
 11 10  1  0
  6  5  1  0
 12 14  1  0
  5  4  1  0
  4  2  2  3
 14 15  2  0
  2  1  1  0
 15 17  1  0
  2  3  1  0
 10  9  1  0
 24 25  1  0
 14 41  1  0
 24 52  1  6
 23 50  1  0
 23 51  1  0
 20 43  1  6
 21 44  1  0
 21 45  1  0
 21 46  1  0
 13 40  1  0
 16 42  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  6 35  1  0
  6 36  1  0
  5 33  1  0
  5 34  1  0
  4 32  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
 25 53  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.099   0.750  -3.564  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.802  -0.721  -3.436  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.849  -1.256  -4.468  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.354  -1.450  -2.447  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.174  -2.918  -2.183  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.980  -3.278  -1.284  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.927  -2.636   0.133  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.311  -3.229   0.841  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.685  -1.230  -0.054  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.993  -0.355   0.949  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.730  -0.743   2.084  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.022   0.213   3.066  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.706  -0.181   4.181  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.645   1.541   2.914  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.951   1.923   1.770  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.651   3.259   1.675  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.589   0.983   0.789  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.205   1.474  -0.380  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.014   2.634  -0.748  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.291   0.610  -1.029  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.334   0.172  -0.003  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.985   1.381  -2.156  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.187  -2.163   2.260  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.232  -2.887   0.919  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.461  -4.282   1.116  0.00  0.00           O+0
HETATM   26  H   UNK     0      -1.175   1.333  -3.492  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.567   0.958  -4.532  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.777   1.107  -2.782  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.284  -1.160  -5.468  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.594  -2.308  -4.316  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.088  -0.690  -4.443  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.018  -0.945  -1.745  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.101  -3.308  -1.747  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.071  -3.458  -3.132  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.065  -3.001  -1.826  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.962  -4.372  -1.186  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.215  -3.052   0.246  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.499  -2.755   1.809  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.213  -4.308   0.998  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.819   0.587   4.768  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.889   2.292   3.659  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.386   3.438   0.744  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.828  -0.261  -1.498  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.791   1.038   0.489  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.131  -0.408  -0.480  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.899  -0.454   0.782  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.263   1.697  -2.917  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.737   0.757  -2.650  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.484   2.281  -1.778  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.527  -2.682   2.966  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.192  -2.197   2.699  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.084  -2.486   0.358  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.293  -4.375   1.613  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   29   30   31                                             
CONECT    4    5    2   32                                                  
CONECT    5    6    4   33   34                                             
CONECT    6    7    5   35   36                                             
CONECT    7    9   24    8    6                                             
CONECT    8    7   37   38   39                                             
CONECT    9    7   10                                                       
CONECT   10   17   11    9                                                  
CONECT   11   23   12   10                                                  
CONECT   12   13   11   14                                                  
CONECT   13   12   40                                                       
CONECT   14   12   15   41                                                  
CONECT   15   16   14   17                                                  
CONECT   16   15   42                                                       
CONECT   17   18   10   15                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   43                                             
CONECT   21   20   44   45   46                                             
CONECT   22   20   47   48   49                                             
CONECT   23   11   24   50   51                                             
CONECT   24    7   23   25   52                                             
CONECT   25   24   53                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   16                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

RDKit          3D

53 54  0  0  0  0  0  0  0  0999 V2000
   -2.0989    0.7502   -3.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -0.7211   -3.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -1.2561   -4.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -1.4496   -2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -2.9181   -2.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797   -3.2782   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -2.6359    0.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3114   -3.2293    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.2296   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -0.3552    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -0.7426    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    0.2127    3.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.1805    4.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    1.5411    2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    1.9231    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    3.2587    1.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    0.9833    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    1.4739   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    2.6335   -0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    0.6095   -1.0288 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3342    0.1720   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    1.3815   -2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -2.1633    2.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -2.8869    0.9194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4614   -4.2819    1.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    1.3329   -3.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    0.9581   -4.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    1.1073   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -1.1597   -5.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -2.3075   -4.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -0.6900   -4.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -0.9445   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -3.3081   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -3.4575   -3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -3.0010   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -4.3717   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -3.0519    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -2.7552    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -4.3081    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188    0.5868    4.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890    2.2916    3.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    3.4384    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.2614   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    1.0385    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.4080   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -0.4539    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    1.6974   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    0.7572   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    2.2808   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -2.6818    2.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -2.1974    2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845   -2.4862    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -4.3751    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 20  1  0
 20 21  1  0
 11 23  1  0
 12 13  1  0
  9  7  1  0
 15 16  1  0
  7 24  1  0
 18 19  2  0
 24 23  1  0
 20 22  1  0
 10 17  2  0
  7  8  1  1
 11 12  2  0
  7  6  1  0
 11 10  1  0
  6  5  1  0
 12 14  1  0
  5  4  1  0
  4  2  2  3
 14 15  2  0
  2  1  1  0
 15 17  1  0
  2  3  1  0
 10  9  1  0
 24 25  1  0
 14 41  1  0
 24 52  1  6
 23 50  1  0
 23 51  1  0
 20 43  1  6
 21 44  1  0
 21 45  1  0
 21 46  1  0
 13 40  1  0
 16 42  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  6 35  1  0
  6 36  1  0
  5 33  1  0
  5 34  1  0
  4 32  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
 25 53  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₅

Average Mass

348.4390 Da

Monoisotopic Mass

348.19367 Da

IUPAC Name

2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-8-yl]propan-1-one

Traditional Name

2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-3,4-dihydro-1-benzopyran-8-yl]propan-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C2([H])[H])=C1C(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H28O5/c1-11(2)7-6-8-20(5)16(23)9-13-14(21)10-15(22)17(19(13)25-20)18(24)12(3)4/h7,10,12,16,21-23H,6,8-9H2,1-5H3/t16-,20+/m0/s1

InChI Key

OTCGNFYHXWMHCW-OXJNMPFZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Hypericum empetrifolium	JEOL database	Schmidt, S., et al, J. Nat. Prod. 75, 1697 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Polyol
Ether
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.23	ALOGPS
logP	4.5	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.14 m³·mol⁻¹	ChemAxon
Polarizability	37.71 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

28666282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71454810

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Schmidt, S., et al. (2012). Schmidt, S., et al, J. Nat. Prod. 75, 1697 (2012). J. Nat. Prod..

Showing NP-Card for empetrikarinol A (NP0036992)

MOL for NP0036992 (empetrikarinol A)

3D MOL for NP0036992 (empetrikarinol A)

3D SDF for NP0036992 (empetrikarinol A)

3D-SDF for NP0036992 (empetrikarinol A)

PDB for NP0036992 (empetrikarinol A)

3D PDB for NP0036992 (empetrikarinol A)

SMILES for NP0036992 (empetrikarinol A)

INCHI for NP0036992 (empetrikarinol A)

Structure for NP0036992 (empetrikarinol A)

3D Structure for NP0036992 (empetrikarinol A)