NP-MRD: Showing NP-Card for 2,6-dihydroxy-4-(5-hydroxy-3,7-dimethylocta-2,7-dienyloxy)benzophenone (NP0027166)

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Record Information

Version

2.0

Created at

2021-06-19 18:51:48 UTC

Updated at

2021-06-29 23:53:07 UTC

NP-MRD ID

NP0027166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,6-dihydroxy-4-(5-hydroxy-3,7-dimethylocta-2,7-dienyloxy)benzophenone

Provided By

JEOL Database JEOL Logo

Description

2,6-dihydroxy-4-(5-hydroxy-3,7-dimethylocta-2,7-dienyloxy)benzophenone is found in Hypericum sampsonii. 2,6-dihydroxy-4-(5-hydroxy-3,7-dimethylocta-2,7-dienyloxy)benzophenone was first documented in 2004 (Don, M.-J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120513D          

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M  END

     RDKit          3D

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  Mrv1652306192120513D          

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   -1.9592    3.3657    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    2.0050   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    2.4445   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    2.1871    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -1.9389   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -3.8350   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -3.3322    3.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084   -5.5339    4.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383   -7.1832    4.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059   -6.6220    2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0403   -4.4181    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287   -0.1843    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    1.5941    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0  0  0  0
 15 16  1  0  0  0  0
 22 23  1  0  0  0  0
 15 14  1  0  0  0  0
 23 24  2  0  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 11 10  1  0  0  0  0
 14 13  2  0  0  0  0
 10  8  2  0  0  0  0
 17 18  1  0  0  0  0
  8  7  1  0  0  0  0
 17 15  2  0  0  0  0
  7  5  1  0  0  0  0
 18 20  1  0  0  0  0
  5  4  1  0  0  0  0
 13 28  1  0  0  0  0
  4  2  1  0  0  0  0
 18 19  2  0  0  0  0
  2  1  2  3  0  0  0
 28 26  2  0  0  0  0
  8  9  1  0  0  0  0
 20 21  1  0  0  0  0
  5  6  1  0  0  0  0
 26 17  1  0  0  0  0
  2  3  1  0  0  0  0
 14 46  1  0  0  0  0
 28 54  1  0  0  0  0
 16 47  1  0  0  0  0
 27 53  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 10 43  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  5 36  1  1  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  6 37  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027166

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=C([H])[H])C([H])([H])[H])=C([H])C(O[H])=C1C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O5/c1-15(2)11-18(24)12-16(3)9-10-28-19-13-20(25)22(21(26)14-19)23(27)17-7-5-4-6-8-17/h4-9,13-14,18,24-26H,1,10-12H2,2-3H3/b16-9+/t18-/m0/s1

> <INCHI_KEY>
QDLLLVHQQOHZHP-WBNHJWIASA-N

> <FORMULA>
C23H26O5

> <MOLECULAR_WEIGHT>
382.456

> <EXACT_MASS>
382.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.11206902042949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-benzoyl-5-{[(2E,5S)-5-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}benzene-1,3-diol

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
5.659972452333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.220961407954734

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.915618162438122

> <JCHEM_PKA_STRONGEST_BASIC>
-1.075446012629044

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
110.5763

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-benzoyl-5-{[(2E,5S)-5-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
   -7.5506    2.9699   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4380    2.2906   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900    0.7889   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846    2.9985   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233    2.9580   -0.0545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3814    3.7321    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    3.5543   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    3.2246    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524    3.8900    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    2.4122   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.9561    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    0.5392   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -0.0923    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -1.4792    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -2.2526    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -3.5982    0.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -1.6513    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -2.4176    1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757   -1.8899    1.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -3.7391    2.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316   -4.0485    3.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628   -5.2908    4.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -6.2177    3.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -5.9040    3.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715   -4.6636    2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091   -0.2547    1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    0.4305    2.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    0.5204    1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4538    2.4629    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5919    4.0543   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3597    0.3579   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6598    0.4518    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1097    0.3817   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    4.0469   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    2.5373   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    1.9304    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    3.3605    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    4.6461   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    3.1844   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900    4.9306    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219    3.9219    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    3.3657    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    2.0050   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    2.4445   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    2.1871    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -1.9389   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -3.8350   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -3.3322    3.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084   -5.5339    4.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383   -7.1832    4.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059   -6.6220    2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0403   -4.4181    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287   -0.1843    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    1.5941    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0
 15 16  1  0
 22 23  1  0
 15 14  1  0
 23 24  2  0
 26 27  1  0
 24 25  1  0
 25 20  2  0
 12 11  1  0
 13 12  1  0
 11 10  1  0
 14 13  2  0
 10  8  2  0
 17 18  1  0
  8  7  1  0
 17 15  2  0
  7  5  1  0
 18 20  1  0
  5  4  1  0
 13 28  1  0
  4  2  1  0
 18 19  2  0
  2  1  2  3
 28 26  2  0
  8  9  1  0
 20 21  1  0
  5  6  1  0
 26 17  1  0
  2  3  1  0
 14 46  1  0
 28 54  1  0
 16 47  1  0
 27 53  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 11 44  1  0
 11 45  1  0
 10 43  1  0
  7 38  1  0
  7 39  1  0
  5 36  1  1
  4 34  1  0
  4 35  1  0
  1 29  1  0
  1 30  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
  6 37  1  0
  3 31  1  0
  3 32  1  0
  3 33  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      -7.551   2.970  -0.261  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.438   2.291  -0.586  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.390   0.789  -0.531  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.185   2.999  -1.068  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.023   2.958  -0.055  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.381   3.732   1.097  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.745   3.554  -0.678  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.477   3.225   0.100  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.352   3.890   1.445  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.542   2.412  -0.435  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.750   1.956   0.180  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.823   0.539  -0.002  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.940  -0.092   0.473  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.944  -1.479   0.290  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.021  -2.253   0.732  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.015  -3.598   0.492  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.103  -1.651   1.382  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.263  -2.418   1.899  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.376  -1.890   1.835  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.130  -3.739   2.558  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.032  -4.048   3.369  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.963  -5.291   4.004  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.993  -6.218   3.841  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.098  -5.904   3.050  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.172  -4.664   2.415  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.109  -0.255   1.519  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.160   0.431   2.075  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.032   0.520   1.084  0.00  0.00           C+0
HETATM   29  H   UNK     0      -8.454   2.463   0.067  0.00  0.00           H+0
HETATM   30  H   UNK     0      -7.592   4.054  -0.317  0.00  0.00           H+0
HETATM   31  H   UNK     0      -7.360   0.358  -0.259  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.660   0.452   0.211  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.110   0.382  -1.507  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.422   4.047  -1.294  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.876   2.537  -2.015  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.831   1.930   0.274  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.214   3.361   1.439  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.834   4.646  -0.748  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.642   3.184  -1.706  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.690   4.931   1.389  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.322   3.922   1.808  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.959   3.366   2.189  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.713   2.005  -1.431  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.575   2.445  -0.351  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.796   2.187   1.248  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.094  -1.939  -0.208  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.225  -3.835  -0.024  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.230  -3.332   3.523  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.108  -5.534   4.631  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.938  -7.183   4.338  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.906  -6.622   2.933  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.040  -4.418   1.808  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.929  -0.184   2.108  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.088   1.594   1.230  0.00  0.00           H+0
CONECT    1    2   29   30                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   31   32   33                                             
CONECT    4    5    2   34   35                                             
CONECT    5    7    4    6   36                                             
CONECT    6    5   37                                                       
CONECT    7    8    5   38   39                                             
CONECT    8   10    7    9                                                  
CONECT    9    8   40   41   42                                             
CONECT   10   11    8   43                                                  
CONECT   11   12   10   44   45                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   15   13   46                                                  
CONECT   15   16   14   17                                                  
CONECT   16   15   47                                                       
CONECT   17   18   15   26                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   25   18   21                                                  
CONECT   21   22   20   48                                                  
CONECT   22   21   23   49                                                  
CONECT   23   22   24   50                                                  
CONECT   24   23   25   51                                                  
CONECT   25   24   20   52                                                  
CONECT   26   27   28   17                                                  
CONECT   27   26   53                                                       
CONECT   28   13   26   54                                                  
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

RDKit          3D

54 55  0  0  0  0  0  0  0  0999 V2000
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    3.9628   -5.2908    4.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0403   -4.4181    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287   -0.1843    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0
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  4  2  1  0
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  2  1  2  3
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  1 30  1  0
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  6 37  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₆O₅

Average Mass

382.4560 Da

Monoisotopic Mass

382.17802 Da

IUPAC Name

2-benzoyl-5-{[(2E,5S)-5-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}benzene-1,3-diol

Traditional Name

2-benzoyl-5-{[(2E,5S)-5-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=C([H])[H])C([H])([H])[H])=C([H])C(O[H])=C1C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C23H26O5/c1-15(2)11-18(24)12-16(3)9-10-28-19-13-20(25)22(21(26)14-19)23(27)17-7-5-4-6-8-17/h4-9,13-14,18,24-26H,1,10-12H2,2-3H3/b16-9+/t18-/m0/s1

InChI Key

QDLLLVHQQOHZHP-WBNHJWIASA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypericum sampsonii	JEOL database	Don, M.-J., et al. Chem. Pharm. Bull. 52, 866 (2004)

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	3.27	ALOGPS
logP	5.66	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.92	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	110.58 m³·mol⁻¹	ChemAxon
Polarizability	43.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Don, M.-J., et al. (2004). Don, M.-J., et al. Chem. Pharm. Bull. 52, 866 (2004). Chem. Pharm. Bull..

Showing NP-Card for 2,6-dihydroxy-4-(5-hydroxy-3,7-dimethylocta-2,7-dienyloxy)benzophenone (NP0027166)

MOL for NP0027166 (2,6-dihydroxy-4-(5-hydroxy-3,7-dimethylocta-2,7-dienyloxy)benzophenone)

3D MOL for NP0027166 (2,6-dihydroxy-4-(5-hydroxy-3,7-dimethylocta-2,7-dienyloxy)benzophenone)

3D SDF for NP0027166 (2,6-dihydroxy-4-(5-hydroxy-3,7-dimethylocta-2,7-dienyloxy)benzophenone)

3D-SDF for NP0027166 (2,6-dihydroxy-4-(5-hydroxy-3,7-dimethylocta-2,7-dienyloxy)benzophenone)

PDB for NP0027166 (2,6-dihydroxy-4-(5-hydroxy-3,7-dimethylocta-2,7-dienyloxy)benzophenone)

3D PDB for NP0027166 (2,6-dihydroxy-4-(5-hydroxy-3,7-dimethylocta-2,7-dienyloxy)benzophenone)

SMILES for NP0027166 (2,6-dihydroxy-4-(5-hydroxy-3,7-dimethylocta-2,7-dienyloxy)benzophenone)

INCHI for NP0027166 (2,6-dihydroxy-4-(5-hydroxy-3,7-dimethylocta-2,7-dienyloxy)benzophenone)

Structure for NP0027166 (2,6-dihydroxy-4-(5-hydroxy-3,7-dimethylocta-2,7-dienyloxy)benzophenone)

3D Structure for NP0027166 (2,6-dihydroxy-4-(5-hydroxy-3,7-dimethylocta-2,7-dienyloxy)benzophenone)