NP-MRD: Showing NP-Card for Piperitol (NP0022791)

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Record Information

Version

2.0

Created at

2021-01-06 07:57:37 UTC

Updated at

2021-07-15 17:39:59 UTC

NP-MRD ID

NP0022791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Piperitol

Provided By

NPAtlas

Description

4-[(1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Piperitol is found in Asarum heterotropoides var. mandshuricum, Asarum sieboldii, Chamaecyparis obtusa, Cinnamomum camphora , Dioscorea spongiosa, Juniperus chinensis, Justicia orbiculata, Otoba parvifolia , Sesamum alatum, Sesamum indicum , Streptomyces, Zanthoxylum petiolare, Zanthoxylum piperitum and Zanthoxylum wutaiense. Piperitol was first documented in 1987 (PMID: 17269086). Based on a literature review a small amount of articles have been published on 4-[(1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol (PMID: 16785429) (PMID: 24009153) (PMID: 26197306).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105373D          

 46 50  0  0  0  0            999 V2000
    4.8186    2.6411   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237    1.3885   -0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242105373D          

 46 50  0  0  0  0            999 V2000
    4.8186    2.6411   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 14  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  4 30  1  0  0  0  0
  6 31  1  1  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  6  0  0  0
 10 35  1  1  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  6  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]1([H])OC([H])([H])[C@]2([H])[C@]([H])(OC([H])([H])[C@]12[H])C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1

> <INCHI_KEY>
VBIRCRCPHNUJAS-AFHBHXEDSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.374

> <EXACT_MASS>
356.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.4065266265291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.362229602333334

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.910746793682316

> <JCHEM_PKA_STRONGEST_BASIC>
-3.789055896004363

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
92.42300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
    4.8186    2.6411   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237    1.3885   -0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    0.1901    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    0.1680    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -1.0147    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948   -0.9894    1.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1172   -0.0066    1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    0.5747    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    0.1851    0.4446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7073   -0.8622    0.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0253   -0.3109    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182   -0.1859   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418    0.3257   -1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955    0.7219   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134    0.6014    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847    0.0877    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390    1.0698    1.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9851    1.9629    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791    1.2579   -0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -1.9901   -0.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851   -1.7057   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -0.5537   -0.1971 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4236   -2.2049    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554   -2.1854    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -1.0065   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -0.9516   -0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    2.6759    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    2.8251   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399    3.4489    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    1.0987    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -1.9572    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    0.2657    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    1.6890    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    1.0977   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -1.1686    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -0.4739   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7462    0.4133   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -0.0070    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3824    2.8796    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0405    2.1045    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -2.6031   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -1.4909   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    0.0605   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -3.1440    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -3.1085    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781   -1.8130   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 22  9  1  0
 16 11  1  0
 19 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  1
  8 32  1  0
  8 33  1  0
  9 34  1  6
 10 35  1  1
 12 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  6
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.819   2.641  -0.087  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.424   1.389  -0.180  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.752   0.190   0.054  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.419   0.168   0.397  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.743  -1.015   0.630  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.295  -0.989   1.001  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.117  -0.007   1.959  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.113   0.575   1.799  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.657   0.185   0.445  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.707  -0.862   0.533  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.025  -0.311   0.043  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.318  -0.186  -1.295  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.542   0.326  -1.714  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.495   0.722  -0.791  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.213   0.601   0.566  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.985   0.088   0.950  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.339   1.070   1.249  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.985   1.963   0.344  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.779   1.258  -0.889  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.319  -1.990  -0.141  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.185  -1.706  -0.864  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.483  -0.554  -0.197  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.424  -2.205   0.515  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.755  -2.185   0.172  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.418  -1.006  -0.057  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.767  -0.952  -0.407  0.00  0.00           O+0
HETATM   27  H   UNK     0       4.101   2.676   0.781  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.251   2.825  -1.020  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.540   3.449   0.062  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.840   1.099   0.499  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.980  -1.957   1.415  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.770   0.266   2.628  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.026   1.689   1.878  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.950   1.098  -0.087  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.833  -1.169   1.613  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.624  -0.474  -2.041  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.746   0.413  -2.779  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.763  -0.007   2.019  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.382   2.880   0.291  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.040   2.104   0.562  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.481  -2.603  -0.942  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.473  -1.491  -1.915  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.110   0.061  -0.852  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.896  -3.144   0.698  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.327  -3.108   0.072  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.278  -1.813  -0.495  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    7   22   31                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   32   33                                             
CONECT    9    8   10   22   34                                             
CONECT   10    9   11   20   35                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   36                                                  
CONECT   13   12   14   37                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11   38                                                  
CONECT   17   15   18                                                       
CONECT   18   17   19   39   40                                             
CONECT   19   18   14                                                       
CONECT   20   10   21                                                       
CONECT   21   20   22   41   42                                             
CONECT   22   21    6    9   43                                             
CONECT   23    5   24   44                                                  
CONECT   24   23   25   45                                                  
CONECT   25   24   26    3                                                  
CONECT   26   25   46                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   16                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   21                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   26                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

RDKit          3D

46 50  0  0  0  0  0  0  0  0999 V2000
    4.8186    2.6411   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237    1.3885   -0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    0.1901    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    0.1680    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -1.0147    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948   -0.9894    1.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1172   -0.0066    1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    0.5747    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    0.1851    0.4446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7073   -0.8622    0.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0253   -0.3109    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182   -0.1859   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418    0.3257   -1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955    0.7219   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134    0.6014    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847    0.0877    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390    1.0698    1.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9851    1.9629    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791    1.2579   -0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -1.9901   -0.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851   -1.7057   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -0.5537   -0.1971 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4236   -2.2049    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554   -2.1854    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -1.0065   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -0.9516   -0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    2.6759    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    2.8251   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399    3.4489    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    1.0987    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -1.9572    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    0.2657    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    1.6890    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    1.0977   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -1.1686    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -0.4739   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7462    0.4133   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -0.0070    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3824    2.8796    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0405    2.1045    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -2.6031   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -1.4909   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    0.0605   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -3.1440    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -3.1085    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781   -1.8130   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 22  9  1  0
 16 11  1  0
 19 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  1
  8 32  1  0
  8 33  1  0
  9 34  1  6
 10 35  1  1
 12 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  6
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(+)-Piperitol	ChEBI

Chemical Formula

C₂₀H₂₀O₆

Average Mass

356.3740 Da

Monoisotopic Mass

356.12599 Da

IUPAC Name

4-[(1S,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

Traditional Name

4-[(1S,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1

InChI Key

VBIRCRCPHNUJAS-AFHBHXEDSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Asarum heterotropoides var. mandshuricum	Plant	KNApSAcK
Asarum sieboldii	LOTUS Database	35616633
Chamaecyparis obtusa	Plant	KNApSAcK
Cinnamomum camphora	Plant	KNApSAcK
Dioscorea spongiosa	LOTUS Database	35616633
Juniperus chinensis	Plant	KNApSAcK
Justicia orbiculata	Plant	KNApSAcK
Otoba parvifolia	Plant	KNApSAcK
Sesamum alatum	Plant	KNApSAcK
Sesamum indicum	Plant	KNApSAcK
Streptomyces	NPAtlas	8195049
Zanthoxylum petiolare	LOTUS Database	35616633
Zanthoxylum piperitum	Plant	KNApSAcK
Zanthoxylum wutaiense	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.41	ALOGPS
logP	2.36	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.42 m³·mol⁻¹	ChemAxon
Polarizability	37.41 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA005229

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8423157

KEGG Compound ID

Not Available

BioCyc ID

CPD-8921

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

141003

Good Scents ID

Not Available

References

General References

Ono E, Nakai M, Fukui Y, Tomimori N, Fukuchi-Mizutani M, Saito M, Satake H, Tanaka T, Katsuta M, Umezawa T, Tanaka Y: Formation of two methylenedioxy bridges by a Sesamum CYP81Q protein yielding a furofuran lignan, (+)-sesamin. Proc Natl Acad Sci U S A. 2006 Jun 27;103(26):10116-21. doi: 10.1073/pnas.0603865103. Epub 2006 Jun 19. [PubMed:16785429 ]
Ina H, Ono M, Sashida Y, Iida H: (+)-Piperitol from Paulownia tomentosa. Planta Med. 1987 Oct;53(5):504. doi: 10.1055/s-2006-962791. [PubMed:17269086 ]
Szczepanik M, Grudniewska A, Zawitowska B, Wawrzenczyk C: Structure-related antifeedant activity of halolactones with a p-menthane system against the lesser mealworm, Alphitobius diaperinus Panzer. Pest Manag Sci. 2014 Jun;70(6):953-8. doi: 10.1002/ps.3634. Epub 2013 Sep 30. [PubMed:24009153 ]
Herrera-Ruiz M, Lopez-Rodriguez R, Trejo-Tapia G, Dominguez-Mendoza BE, Gonzalez-Cortazar M, Tortoriello J, Zamilpa A: A new furofuran lignan diglycoside and other secondary metabolites from the antidepressant extract of Castilleja tenuiflora Benth. Molecules. 2015 Jul 21;20(7):13127-43. doi: 10.3390/molecules200713127. [PubMed:26197306 ]

Showing NP-Card for Piperitol (NP0022791)

MOL for NP0022791 (Piperitol)

3D MOL for NP0022791 (Piperitol)

3D SDF for NP0022791 (Piperitol)

3D-SDF for NP0022791 (Piperitol)

PDB for NP0022791 (Piperitol)

3D PDB for NP0022791 (Piperitol)

SMILES for NP0022791 (Piperitol)

INCHI for NP0022791 (Piperitol)

Structure for NP0022791 (Piperitol)

3D Structure for NP0022791 (Piperitol)