NP-MRD: Showing NP-Card for Porson (NP0136977)

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Record Information

Version

2.0

Created at

2022-05-30 16:37:54 UTC

Updated at

2022-05-30 16:37:54 UTC

NP-MRD ID

NP0136977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Porson

Description

Porson belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. Porson is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, porson has been detected, but not quantified in, herbs and spices. This could make porson a potential biomarker for the consumption of these foods. He also began a correspondence with David Ruhnken, the veteran scholar of Leiden, requesting fragments of Aeschylus that Ruhnken had come across in his collection of unpublished lexicons and grammarians, and sending him his restoration of a corrupt passage in the Supplices (673–677) by the help of a nearly equally corrupt passage of Plutarch's Eroticus.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305312D          

 28 30  0  0  0  0            999 V2000
   -1.2169    2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    3.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -0.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 10  1  0  0  0  0
  7 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END

     RDKit          2D

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -4.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -5.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9993   -6.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -6.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -5.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988   -4.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001   -2.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6826   -7.8567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9848   -7.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0396   -3.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394   -5.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304   -1.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0763    0.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    1.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    0.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  8  2  0
  8  7  1  0
  7  6  2  0
  6 28  1  0
 28 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  2  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 11  1  0
 11 10  1  0
 10  9  2  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 17 14  2  0
 14 15  1  0
 15 16  1  0
 14 12  1  0
 12 13  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  9  8  1  0
 12 11  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 34  1  0
 28 53  1  0
 28 54  1  0
 26 51  1  0
 27 52  1  0
 23 49  1  0
 23 50  1  0
 22 47  1  0
 22 48  1  0
 21 45  1  0
 21 46  1  0
 20 43  1  0
 20 44  1  0
 10 35  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 13 36  1  0
  5 33  1  0
  4 32  1  0
M  END


  Mrv0541 05061305312D          

 28 30  0  0  0  0            999 V2000
   -1.2169    2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    3.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -0.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
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 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 10  1  0  0  0  0
  7 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0136977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C=C(CC(O)C(=O)CCCCC3=CC2=C(OC)C(OC)=C3O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O6/c1-26-19-9-8-13-10-15(19)16-12-14(20(25)22(28-3)21(16)27-2)6-4-5-7-17(23)18(24)11-13/h8-10,12,18,24-25H,4-7,11H2,1-3H3

> <INCHI_KEY>
VHBRVHUPCPJJMZ-UHFFFAOYSA-N

> <FORMULA>
C22H26O6

> <MOLECULAR_WEIGHT>
386.4382

> <EXACT_MASS>
386.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90570294069318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,15-dihydroxy-3,16,17-trimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.5795686143333345

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.329535473664855

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.168629890590292

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5297252884526307

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
105.98349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,15-dihydroxy-3,16,17-trimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  O   UNK     0      -2.272   4.013   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.272   2.473   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.605   1.703   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.605   0.163   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.272  -0.607   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.873  -2.094   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.132  -1.970   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.145  -4.571   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.199  -3.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.585  -0.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   0.062   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.152   1.384   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.397   4.783   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.063   4.013   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.063   2.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.729   1.703   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.938   4.783   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.938   6.323   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.063   7.093   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.729   6.323   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.729   4.783   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.396   4.013   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.396   2.473   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.938   1.703   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.938   0.163   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.736  -2.415   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.324  -0.499   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.605   4.783   0.000  0.00  0.00           C+0
CONECT    1    2   28                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    9   27                                                  
CONECT    8    9                                                            
CONECT    9    7    8   26                                                  
CONECT   10   11   26                                                       
CONECT   11   10   12                                                       
CONECT   12   11   15                                                       
CONECT   13   14                                                            
CONECT   14   13   15   21                                                  
CONECT   15   12   14   16                                                  
CONECT   16   15   23                                                       
CONECT   17   18   22                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21                                                       
CONECT   21   14   20   22                                                  
CONECT   22   17   21   23                                                  
CONECT   23   16   22   24                                                  
CONECT   24    2   23   25                                                  
CONECT   25    5   24                                                       
CONECT   26    9   10                                                       
CONECT   27    7                                                            
CONECT   28    1                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₆

Average Mass

386.4382 Da

Monoisotopic Mass

386.17294 Da

IUPAC Name

8,15-dihydroxy-3,16,17-trimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

Traditional Name

8,15-dihydroxy-3,16,17-trimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

CAS Registry Number

Not Available

SMILES

COC1=C2C=C(CC(O)C(=O)CCCCC3=CC2=C(OC)C(OC)=C3O)C=C1

InChI Identifier

InChI=1S/C22H26O6/c1-26-19-9-8-13-10-15(19)16-12-14(20(25)22(28-3)21(16)27-2)6-4-5-7-17(23)18(24)11-13/h8-10,12,18,24-25H,4-7,11H2,1-3H3

InChI Key

VHBRVHUPCPJJMZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Cyclic diarylheptanoids

Direct Parent

Meta,meta-bridged biphenyls

Alternative Parents

Substituents

Meta,meta-bridged biphenyl
Anisole
Alkyl aryl ether
Benzenoid
Cyclic ketone
Secondary alcohol
Ketone
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.33	ALOGPS
logP	3.58	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.17	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.98 m³·mol⁻¹	ChemAxon
Polarizability	40.91 Å³	ChemAxon
Number of Rings	3	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

HMDB0030810

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002764

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Richard Porson

METLIN ID

Not Available

PubChem Compound

131751083

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Porson (NP0136977)

MOL for NP0136977 (Porson)

3D MOL for NP0136977 (Porson)

3D SDF for NP0136977 (Porson)

3D-SDF for NP0136977 (Porson)

PDB for NP0136977 (Porson)

3D PDB for NP0136977 (Porson)

SMILES for NP0136977 (Porson)

INCHI for NP0136977 (Porson)

Structure for NP0136977 (Porson)

3D Structure for NP0136977 (Porson)