NP-MRD: Showing NP-Card for (7'S)-parabenzlactone (NP0035604)

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Record Information

Version

2.0

Created at

2021-06-20 19:00:14 UTC

Updated at

2021-06-30 00:06:41 UTC

NP-MRD ID

NP0035604

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7'S)-parabenzlactone

Provided By

JEOL Database JEOL Logo

Description

(7'S)-parabenzlactone 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. (7'S)-parabenzlactone is found in Piper obliquum and Piper sanguineispicum. (7'S)-parabenzlactone was first documented in 2006 (PMID: 16391776). Based on a literature review very few articles have been published on (7'S)-parabenzlactone (PMID: 20954722) (PMID: 25518329).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121003D          

 45 49  0  0  0  0            999 V2000
    3.6807    3.5938    3.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    2.4050    3.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    1.4332    3.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    0.1542    3.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8412    0.3602    2.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4531    0.0798    0.8052 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4780    1.0206    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    0.0452   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    1.1576   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    1.1324   -2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.0087   -2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -1.0976   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -1.1059   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -2.1160   -1.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6968   -0.2013   -3.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    1.8167    2.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0989    1.9746    3.1597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0955    1.6047    2.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1989    0.8607    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    2.0577    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    2.4598    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
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  4 28  1  0  0  0  0
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  9 33  1  0  0  0  0
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  7 32  1  0  0  0  0
M  END

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.6807    3.5938    3.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    2.4050    3.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    1.4332    3.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    0.1542    3.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    0.3602    2.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4531    0.0798    0.8052 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4780    1.0206    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    0.0452   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    1.1576   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121003D          

 45 49  0  0  0  0            999 V2000
    3.6807    3.5938    3.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    2.4050    3.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8581    0.1542    3.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8412    0.3602    2.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4531    0.0798    0.8052 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0035604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H])[C@@]1([H])C([H])([H])OC(=O)[C@]1([H])C([H])([H])C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c21-19(12-2-4-16-18(7-12)27-10-25-16)14-8-23-20(22)13(14)5-11-1-3-15-17(6-11)26-9-24-15/h1-4,6-7,13-14,19,21H,5,8-10H2/t13-,14+,19-/m1/s1

> <INCHI_KEY>
NHMODCAASJDQKF-BIENJYKASA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.357

> <EXACT_MASS>
370.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.221685073348326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-4-[(S)-(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]-3-[(2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.2714682809999998

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.06089391961368

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2095649995609756

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
91.69670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-4-[(S)-2H-1,3-benzodioxol-5-yl(hydroxy)methyl]-3-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.6807    3.5938    3.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    2.4050    3.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    1.4332    3.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    0.1542    3.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    0.3602    2.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4531    0.0798    0.8052 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4780    1.0206    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    0.0452   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    1.1576   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    1.1324   -2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.0087   -2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -1.0976   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -1.1059   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -2.1160   -1.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -1.5266   -2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -0.2013   -3.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    1.8167    2.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0989    1.9746    3.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    1.6047    2.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781    0.3848    2.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396    0.0046    1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    0.8607    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    2.0577    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    2.4598    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576    2.7521   -0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850    1.8471   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    0.6467   -0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872   -0.2835    4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912   -0.4935    3.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -0.3458    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -0.9042    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.8585   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    2.0680   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144    1.9914   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   -1.9799    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -2.1731   -3.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.4750   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    2.3608    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    3.0128    3.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    1.3730    4.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -0.2832    3.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -0.9358    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    3.4054    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    1.5640   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    2.3687   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 27  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 17  1  0
 27 22  1  0
  6  8  1  0
 19 20  2  0
  8 13  2  0
 13 12  1  0
 22 23  1  0
 11 10  1  0
 22 21  2  0
 10  9  2  0
  9  8  1  0
 21 20  1  0
  2  1  2  0
  5 30  1  1
 19 18  1  0
 17 38  1  6
 11 12  2  0
  6  5  1  0
 17 18  1  0
 17  5  1  0
 19 24  1  0
 24 23  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 23 25  1  0
  6  7  1  0
 21 42  1  0
 24 43  1  0
 26 44  1  0
 26 45  1  0
 20 41  1  0
  6 31  1  1
 18 39  1  0
 18 40  1  0
  4 28  1  0
  4 29  1  0
 13 35  1  0
 10 34  1  0
  9 33  1  0
 15 36  1  0
 15 37  1  0
  7 32  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       3.681   3.594   3.435  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.540   2.405   3.192  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.361   1.433   3.670  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.858   0.154   3.304  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.841   0.360   2.194  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.453   0.080   0.805  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.478   1.021   0.512  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.392   0.045  -0.283  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.142   1.158  -1.123  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.117   1.132  -2.076  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.352  -0.009  -2.166  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.586  -1.098  -1.363  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.594  -1.106  -0.422  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.283  -2.116  -1.600  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.115  -1.527  -2.620  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.697  -0.201  -3.009  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.414   1.817   2.389  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.099   1.975   3.160  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.096   1.605   2.308  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.778   0.385   2.515  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.840   0.005   1.686  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.199   0.861   0.669  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.554   2.058   0.471  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.506   2.460   1.272  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.058   2.752  -0.584  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.085   1.847  -1.036  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.187   0.647  -0.240  0.00  0.00           O+0
HETATM   28  H   UNK     0       3.387  -0.284   4.191  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.691  -0.494   3.013  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.017  -0.346   2.343  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.940  -0.904   0.819  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.763   0.859  -0.405  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.730   2.068  -1.019  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.914   1.991  -2.705  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.740  -1.980   0.205  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.094  -2.173  -3.505  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.145  -1.475  -2.248  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.372   2.361   1.441  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.973   3.013   3.494  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.112   1.373   4.078  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.475  -0.283   3.318  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.358  -0.936   1.832  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.008   3.405   1.083  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.873   1.564  -2.073  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.049   2.369  -1.006  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   17    1                                                  
CONECT    3    4    2                                                       
CONECT    4    5    3   28   29                                             
CONECT    5    4   30    6   17                                             
CONECT    6    8    5    7   31                                             
CONECT    7    6   32                                                       
CONECT    8    6   13    9                                                  
CONECT    9   10    8   33                                                  
CONECT   10   11    9   34                                                  
CONECT   11   10   12   16                                                  
CONECT   12   13   11   14                                                  
CONECT   13    8   12   35                                                  
CONECT   14   12   15                                                       
CONECT   15   14   16   36   37                                             
CONECT   16   15   11                                                       
CONECT   17    2   38   18    5                                             
CONECT   18   19   17   39   40                                             
CONECT   19   20   18   24                                                  
CONECT   20   19   21   41                                                  
CONECT   21   22   20   42                                                  
CONECT   22   27   23   21                                                  
CONECT   23   22   24   25                                                  
CONECT   24   19   23   43                                                  
CONECT   25   26   23                                                       
CONECT   26   25   27   44   45                                             
CONECT   27   26   22                                                       
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   13                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   24                                                            
CONECT   44   26                                                            
CONECT   45   26                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

RDKit          3D

45 49  0  0  0  0  0  0  0  0999 V2000
    3.6807    3.5938    3.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    2.4050    3.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    1.4332    3.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    0.1542    3.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    0.3602    2.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4531    0.0798    0.8052 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4780    1.0206    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    0.0452   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    1.1576   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    1.1324   -2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.0087   -2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -1.0976   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -1.1059   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -2.1160   -1.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -1.5266   -2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -0.2013   -3.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    1.8167    2.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0989    1.9746    3.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    1.6047    2.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781    0.3848    2.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396    0.0046    1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    0.8607    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    2.0577    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    2.4598    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576    2.7521   -0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850    1.8471   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    0.6467   -0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872   -0.2835    4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912   -0.4935    3.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -0.3458    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -0.9042    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.8585   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    2.0680   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144    1.9914   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   -1.9799    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -2.1731   -3.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.4750   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    2.3608    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    3.0128    3.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    1.3730    4.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -0.2832    3.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -0.9358    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    3.4054    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    1.5640   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    2.3687   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 27  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 17  1  0
 27 22  1  0
  6  8  1  0
 19 20  2  0
  8 13  2  0
 13 12  1  0
 22 23  1  0
 11 10  1  0
 22 21  2  0
 10  9  2  0
  9  8  1  0
 21 20  1  0
  2  1  2  0
  5 30  1  1
 19 18  1  0
 17 38  1  6
 11 12  2  0
  6  5  1  0
 17 18  1  0
 17  5  1  0
 19 24  1  0
 24 23  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 23 25  1  0
  6  7  1  0
 21 42  1  0
 24 43  1  0
 26 44  1  0
 26 45  1  0
 20 41  1  0
  6 31  1  1
 18 39  1  0
 18 40  1  0
  4 28  1  0
  4 29  1  0
 13 35  1  0
 10 34  1  0
  9 33  1  0
 15 36  1  0
 15 37  1  0
  7 32  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₇

Average Mass

370.3570 Da

Monoisotopic Mass

370.10525 Da

IUPAC Name

(3R,4R)-4-[(S)-(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]-3-[(2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one

Traditional Name

(3R,4R)-4-[(S)-2H-1,3-benzodioxol-5-yl(hydroxy)methyl]-3-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H])[C@@]1([H])C([H])([H])OC(=O)[C@]1([H])C([H])([H])C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H]

InChI Identifier

InChI=1S/C20H18O7/c21-19(12-2-4-16-18(7-12)27-10-25-16)14-8-23-20(22)13(14)5-11-1-3-15-17(6-11)26-9-24-15/h1-4,6-7,13-14,19,21H,5,8-10H2/t13-,14+,19-/m1/s1

InChI Key

NHMODCAASJDQKF-BIENJYKASA-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
Piper obliquum	LOTUS Database	35616633
Piper sanguineispicum	JEOL database	Cabanillas, B. J., et al, J. Nat. Prod. 73, 1884 (2010)

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	1.89	ALOGPS
logP	2.27	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.06	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.7 m³·mol⁻¹	ChemAxon
Polarizability	35.22 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26380852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

70489

Good Scents ID

Not Available

References

General References

Cabanillas BJ, Le Lamer AC, Castillo D, Arevalo J, Rojas R, Odonne G, Bourdy G, Moukarzel B, Sauvain M, Fabre N: Caffeic acid esters and lignans from Piper sanguineispicum. J Nat Prod. 2010 Nov 29;73(11):1884-90. doi: 10.1021/np1005357. Epub 2010 Oct 18. [PubMed:20954722 ]
Zhang J, Wang ZM, Liu KC, He QX, Qi YD, Zhang BG, Liu HT, Xiao PG: [Chemical constituents of Kadsura oblongifolia and evaluation of their toxicity]. Yao Xue Xue Bao. 2014 Sep;49(9):1296-303. [PubMed:25518329 ]
Raffaelli B, Wahala K, Hase T: Asymmetric synthesis, stereochemistry and rearrangement reactions of naturally occurring 7'-hydroxylignano-9,9'-lactones. Org Biomol Chem. 2006 Jan 21;4(2):331-41. doi: 10.1039/b513303c. Epub 2005 Dec 12. [PubMed:16391776 ]
Cabanillas, B. J., et al. (2010). Cabanillas, B. J., et al, J. Nat. Prod. 73, 1884 (2010). J. Nat. Prod..

Showing NP-Card for (7'S)-parabenzlactone (NP0035604)

MOL for NP0035604 ((7'S)-parabenzlactone)

3D MOL for NP0035604 ((7'S)-parabenzlactone)

3D SDF for NP0035604 ((7'S)-parabenzlactone)

3D-SDF for NP0035604 ((7'S)-parabenzlactone)

PDB for NP0035604 ((7'S)-parabenzlactone)

3D PDB for NP0035604 ((7'S)-parabenzlactone)

SMILES for NP0035604 ((7'S)-parabenzlactone)

INCHI for NP0035604 ((7'S)-parabenzlactone)

Structure for NP0035604 ((7'S)-parabenzlactone)

3D Structure for NP0035604 ((7'S)-parabenzlactone)