NP-MRD: Showing NP-Card for 5,5'-diallyl-2'-(3-methylbut-2-enyloxy)biphenyl-2-ol (NP0041966)

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Record Information

Version

2.0

Created at

2021-06-20 23:45:01 UTC

Updated at

2021-06-30 00:16:47 UTC

NP-MRD ID

NP0041966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,5'-diallyl-2'-(3-methylbut-2-enyloxy)biphenyl-2-ol

Provided By

JEOL Database JEOL Logo

Description

SCHEMBL18838069 belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. 5,5'-diallyl-2'-(3-methylbut-2-enyloxy)biphenyl-2-ol is found in Magnolia officinalis. 5,5'-diallyl-2'-(3-methylbut-2-enyloxy)biphenyl-2-ol was first documented in 2013 (Kuo, W.-L., et al.). Based on a literature review very few articles have been published on SCHEMBL18838069.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101453D          

 51 52  0  0  0  0            999 V2000
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    4.7547   -0.6160   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2972    1.5395   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9943   -0.0792    5.1213 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101453D          

 51 52  0  0  0  0            999 V2000
    5.5501   -1.4334   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2344   -1.9958   -2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -0.3815   -2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683   -3.3840   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019   -2.7678    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134   -2.0490    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -1.1236    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  5  4  2  0  0  0  0
  7  8  1  0  0  0  0
  4 25  1  0  0  0  0
  4  3  1  0  0  0  0
  9  7  1  0  0  0  0
  3  2  1  0  0  0  0
 10 18  2  0  0  0  0
  2  1  2  3  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 12 13  1  0  0  0  0
  7  6  2  0  0  0  0
 13 14  1  0  0  0  0
 17 16  2  0  0  0  0
 14 15  2  3  0  0  0
 25  9  2  0  0  0  0
 19 20  1  0  0  0  0
 16 12  1  0  0  0  0
 20 21  1  0  0  0  0
  6  5  1  0  0  0  0
 21 22  2  3  0  0  0
 12 11  2  0  0  0  0
 22 23  1  0  0  0  0
 11 10  1  0  0  0  0
 22 24  1  0  0  0  0
 25 51  1  0  0  0  0
  6 32  1  0  0  0  0
  5 31  1  0  0  0  0
 17 41  1  0  0  0  0
 16 40  1  0  0  0  0
 11 34  1  0  0  0  0
  8 33  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  2 28  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1C1=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C([H])C(=C1[H])C([H])([H])C([H])=C([H])[H])C([H])([H])C([H])=C([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O2/c1-5-7-18-9-11-22(24)20(15-18)21-16-19(8-6-2)10-12-23(21)25-14-13-17(3)4/h5-6,9-13,15-16,24H,1-2,7-8,14H2,3-4H3

> <INCHI_KEY>
CKHMDPMOGLKXHJ-UHFFFAOYSA-N

> <FORMULA>
C23H26O2

> <MOLECULAR_WEIGHT>
334.459

> <EXACT_MASS>
334.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.929675967490105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2'-[(3-methylbut-2-en-1-yl)oxy]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2-ol

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
6.717622146333333

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.983168514516045

> <JCHEM_PKA_STRONGEST_BASIC>
-4.884627617923353

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
107.3311

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-[(3-methylbut-2-en-1-yl)oxy]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    5.5501   -1.4334   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547   -0.6160   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -0.9948   -2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -0.1059   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.9473   -2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    1.7646   -1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    1.5395   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.3932   -0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    0.5092    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.2585    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    0.2165    2.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -0.0277    4.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -0.0792    5.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -1.4062    5.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -1.5709    4.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -0.2379    4.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -0.1946    3.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    0.0326    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    0.1274    1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.1629    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -0.9373   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321   -1.4807   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668   -1.1074   -2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599   -2.4715   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088   -0.3083   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542   -2.4486   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5212   -1.0957   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.3931   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -0.9335   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -2.0394   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    1.1389   -3.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    2.5795   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    1.9483    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    0.3870    2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    0.1062    6.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    0.7436    4.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -2.2793    5.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -2.5588    5.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -0.7321    4.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -0.4256    5.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -0.3321    3.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -1.8000    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -1.6408    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056   -0.2316   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0380   -0.6645   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344   -1.9958   -2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -0.3815   -2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683   -3.3840   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019   -2.7678    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134   -2.0490    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -1.1236    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  5  4  2  0
  7  8  1  0
  4 25  1  0
  4  3  1  0
  9  7  1  0
  3  2  1  0
 10 18  2  0
  2  1  2  3
 18 19  1  0
 18 17  1  0
 12 13  1  0
  7  6  2  0
 13 14  1  0
 17 16  2  0
 14 15  2  3
 25  9  2  0
 19 20  1  0
 16 12  1  0
 20 21  1  0
  6  5  1  0
 21 22  2  3
 12 11  2  0
 22 23  1  0
 11 10  1  0
 22 24  1  0
 25 51  1  0
  6 32  1  0
  5 31  1  0
 17 41  1  0
 16 40  1  0
 11 34  1  0
  8 33  1  0
  3 29  1  0
  3 30  1  0
  2 28  1  0
  1 26  1  0
  1 27  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.550  -1.433  -0.899  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.755  -0.616  -1.601  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.398  -0.995  -2.126  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306  -0.106  -1.581  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.794   0.947  -2.344  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.793   1.765  -1.824  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.297   1.540  -0.539  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.697   2.393  -0.139  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.801   0.509   0.274  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.358   0.259   1.665  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.307   0.217   2.705  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.940  -0.028   4.041  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.994  -0.079   5.121  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.698  -1.406   5.164  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.014  -1.571   4.972  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.409  -0.238   4.348  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.371  -0.195   3.341  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.984   0.033   2.018  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.977   0.127   1.073  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.245  -1.163   0.504  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.129  -0.937  -0.687  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.332  -1.481  -0.962  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.067  -1.107  -2.224  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.060  -2.471  -0.096  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.809  -0.308  -0.281  0.00  0.00           C+0
HETATM   26  H   UNK     0       5.254  -2.449  -0.654  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.521  -1.096  -0.549  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.098   0.393  -1.821  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.415  -0.934  -3.221  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.157  -2.039  -1.890  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.168   1.139  -3.346  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.391   2.579  -2.420  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.202   1.948   0.566  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.359   0.387   2.475  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.533   0.106   6.099  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.704   0.744   4.967  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.083  -2.279   5.372  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.462  -2.559   5.018  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.670  -0.732   4.762  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.719  -0.426   5.373  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.421  -0.332   3.586  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.711  -1.800   1.260  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.319  -1.641   0.160  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.706  -0.232  -1.403  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.038  -0.665  -1.979  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.234  -1.996  -2.841  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.514  -0.382  -2.829  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.268  -3.384  -0.665  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.502  -2.768   0.794  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.013  -2.049   0.238  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.222  -1.124   0.313  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    3    1   28                                                  
CONECT    3    4    2   29   30                                             
CONECT    4    5   25    3                                                  
CONECT    5    4    6   31                                                  
CONECT    6    7    5   32                                                  
CONECT    7    8    9    6                                                  
CONECT    8    7   33                                                       
CONECT    9   10    7   25                                                  
CONECT   10    9   18   11                                                  
CONECT   11   12   10   34                                                  
CONECT   12   13   16   11                                                  
CONECT   13   12   14   35   36                                             
CONECT   14   13   15   37                                                  
CONECT   15   14   38   39                                                  
CONECT   16   17   12   40                                                  
CONECT   17   18   16   41                                                  
CONECT   18   10   19   17                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   42   43                                             
CONECT   21   20   22   44                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   45   46   47                                             
CONECT   24   22   48   49   50                                             
CONECT   25    4    9   51                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34   11                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   23                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

RDKit          3D

51 52  0  0  0  0  0  0  0  0999 V2000
    5.5501   -1.4334   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547   -0.6160   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -0.9948   -2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -0.1059   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.9473   -2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    1.7646   -1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    1.5395   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.3932   -0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    0.5092    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.2585    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    0.2165    2.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -0.0277    4.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -0.0792    5.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -1.4062    5.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -1.5709    4.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -0.2379    4.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -0.1946    3.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    0.0326    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    0.1274    1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.1629    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -0.9373   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321   -1.4807   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668   -1.1074   -2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599   -2.4715   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088   -0.3083   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542   -2.4486   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5212   -1.0957   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.3931   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -0.9335   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -2.0394   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    1.1389   -3.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    2.5795   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    1.9483    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    0.3870    2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    0.1062    6.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    0.7436    4.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -2.2793    5.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -2.5588    5.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -0.7321    4.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -0.4256    5.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -0.3321    3.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -1.8000    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -1.6408    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056   -0.2316   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0380   -0.6645   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344   -1.9958   -2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -0.3815   -2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683   -3.3840   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019   -2.7678    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134   -2.0490    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -1.1236    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  5  4  2  0
  7  8  1  0
  4 25  1  0
  4  3  1  0
  9  7  1  0
  3  2  1  0
 10 18  2  0
  2  1  2  3
 18 19  1  0
 18 17  1  0
 12 13  1  0
  7  6  2  0
 13 14  1  0
 17 16  2  0
 14 15  2  3
 25  9  2  0
 19 20  1  0
 16 12  1  0
 20 21  1  0
  6  5  1  0
 21 22  2  3
 12 11  2  0
 22 23  1  0
 11 10  1  0
 22 24  1  0
 25 51  1  0
  6 32  1  0
  5 31  1  0
 17 41  1  0
 16 40  1  0
 11 34  1  0
  8 33  1  0
  3 29  1  0
  3 30  1  0
  2 28  1  0
  1 26  1  0
  1 27  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₂₆O₂

Average Mass

334.4590 Da

Monoisotopic Mass

334.19328 Da

IUPAC Name

2'-[(3-methylbut-2-en-1-yl)oxy]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2-ol

Traditional Name

2'-[(3-methylbut-2-en-1-yl)oxy]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1C1=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C([H])C(=C1[H])C([H])([H])C([H])=C([H])[H])C([H])([H])C([H])=C([H])[H]

InChI Identifier

InChI=1S/C23H26O2/c1-5-7-18-9-11-22(24)20(15-18)21-16-19(8-6-2)10-12-23(21)25-14-13-17(3)4/h5-6,9-13,15-16,24H,1-2,7-8,14H2,3-4H3

InChI Key

CKHMDPMOGLKXHJ-UHFFFAOYSA-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
Magnolia officinalis	JEOL database	Kuo, W.-L., et al, Phytochemistry 85, 153 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.1	ALOGPS
logP	6.72	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.33 m³·mol⁻¹	ChemAxon
Polarizability	39.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

71546084

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kuo, W.-L., et al. (2013). Kuo, W.-L., et al, Phytochemistry 85, 153 (2013) . Phytochem..

Showing NP-Card for 5,5'-diallyl-2'-(3-methylbut-2-enyloxy)biphenyl-2-ol (NP0041966)

MOL for NP0041966 (5,5'-diallyl-2'-(3-methylbut-2-enyloxy)biphenyl-2-ol)

3D MOL for NP0041966 (5,5'-diallyl-2'-(3-methylbut-2-enyloxy)biphenyl-2-ol)

3D SDF for NP0041966 (5,5'-diallyl-2'-(3-methylbut-2-enyloxy)biphenyl-2-ol)

3D-SDF for NP0041966 (5,5'-diallyl-2'-(3-methylbut-2-enyloxy)biphenyl-2-ol)

PDB for NP0041966 (5,5'-diallyl-2'-(3-methylbut-2-enyloxy)biphenyl-2-ol)

3D PDB for NP0041966 (5,5'-diallyl-2'-(3-methylbut-2-enyloxy)biphenyl-2-ol)

SMILES for NP0041966 (5,5'-diallyl-2'-(3-methylbut-2-enyloxy)biphenyl-2-ol)

INCHI for NP0041966 (5,5'-diallyl-2'-(3-methylbut-2-enyloxy)biphenyl-2-ol)

Structure for NP0041966 (5,5'-diallyl-2'-(3-methylbut-2-enyloxy)biphenyl-2-ol)

3D Structure for NP0041966 (5,5'-diallyl-2'-(3-methylbut-2-enyloxy)biphenyl-2-ol)