NP-MRD: Showing NP-Card for urinaligran (NP0030785)

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Record Information

Version

2.0

Created at

2021-06-19 22:03:09 UTC

Updated at

2021-06-29 23:58:58 UTC

NP-MRD ID

NP0030785

Secondary Accession Numbers

None

Natural Product Identification

Common Name

urinaligran

Provided By

JEOL Database JEOL Logo

Description

Urinaligran belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. urinaligran is found in Phyllanthus urinaria. urinaligran was first documented in 2003 (Chang, C. -C., et al.). Based on a literature review very few articles have been published on Urinaligran.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100033D          

 53 57  0  0  0  0            999 V2000
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   -1.8904   -2.3841    1.4663 C   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


  Mrv1652306202100033D          

 53 57  0  0  0  0            999 V2000
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   -6.5666   -2.5524    3.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.1683   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308   -0.9700    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -2.7938    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -3.6492   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -6.5834   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -7.0770   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -2.1828   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -0.0963   -3.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -1.7701   -3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -2.1621   -5.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -0.4756   -5.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -1.8417   -5.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  4  1  0  0  0  0
  4  5  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  2  0  0  0  0
 17 22  2  0  0  0  0
 22 21  1  0  0  0  0
  9 14  1  0  0  0  0
 19 18  2  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
  4  3  1  0  0  0  0
 12 10  1  0  0  0  0
 26 27  1  0  0  0  0
  7  8  1  0  0  0  0
 27 28  1  0  0  0  0
  3  2  1  0  0  0  0
  5 15  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  1  0  0  0  0
 28 29  1  0  0  0  0
 20 21  2  0  0  0  0
 10 11  2  0  0  0  0
  8  9  2  0  0  0  0
 11  6  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
  5  6  1  0  0  0  0
  8 38  1  0  0  0  0
 11 39  1  0  0  0  0
  7 37  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
  5 36  1  1  0  0  0
 16 42  1  6  0  0  0
 26 48  1  6  0  0  0
  4 35  1  6  0  0  0
 22 45  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030785

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])C2=C1OC([H])([H])O2)[C@]1([H])O[C@]([H])(C2=C([H])C([H])=C3OC([H])([H])OC3=C2[H])[C@]([H])(C([H])([H])OC([H])([H])[H])[C@@]1([H])C([H])([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-23-9-15-16(10-24-2)22(14-4-6-18-20(8-14)28-12-26-18)29-21(15)13-3-5-17-19(7-13)27-11-25-17/h3-8,15-16,21-22H,9-12H2,1-2H3/t15-,16-,21-,22+/m1/s1

> <INCHI_KEY>
OKHVLOVLWZENIM-AJAKECSLSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.427

> <EXACT_MASS>
400.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.52719662799234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2S,3S,4S,5R)-5-(2H-1,3-benzodioxol-5-yl)-3,4-bis(methoxymethyl)oxolan-2-yl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.571249092333333

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.598620574704706

> <JCHEM_POLAR_SURFACE_AREA>
64.61000000000001

> <JCHEM_REFRACTIVITY>
102.75830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2S,3S,4S,5R)-5-(2H-1,3-benzodioxol-5-yl)-3,4-bis(methoxymethyl)oxolan-2-yl]-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
   -5.3372    0.8177   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    0.8950   -0.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.2277   -1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -0.1160   -1.1611 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3771   -0.5092    1.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483   -0.9952    3.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605   -2.2391    4.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355   -3.3022    3.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3484   -2.1486   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -1.9420    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -2.9594    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -4.1798   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -4.3998   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -3.4138   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -5.6696   -1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -6.2249   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -5.2811   -0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -1.2162   -1.7116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6169   -1.1250   -3.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -1.5571   -3.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -1.5022   -5.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7542   -0.0752   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8068    1.7001   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -0.1958   -2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -1.1632   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.8471   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    0.8986    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -2.8070    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903   -4.2425    2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795    0.5242    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552   -2.0721    5.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5666   -2.5524    3.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.1683   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308   -0.9700    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -2.7938    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -3.6492   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -6.5834   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -7.0770   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -2.1828   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -0.0963   -3.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -1.7701   -3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -2.1621   -5.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -0.4756   -5.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -1.8417   -5.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  4  1  0
  4  5  1  0
 16 17  1  0
  6  7  2  0
 17 22  2  0
 22 21  1  0
  9 14  1  0
 19 18  2  0
 18 17  1  0
 19 20  1  0
 14 13  1  0
 13 12  1  0
  4  3  1  0
 12 10  1  0
 26 27  1  0
  7  8  1  0
 27 28  1  0
  3  2  1  0
  5 15  1  0
  2  1  1  0
 10  9  1  0
 28 29  1  0
 20 21  2  0
 10 11  2  0
  8  9  2  0
 11  6  1  0
 15 16  1  0
 16 26  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  5  6  1  0
  8 38  1  0
 11 39  1  0
  7 37  1  0
 13 40  1  0
 13 41  1  0
  5 36  1  1
 16 42  1  6
 26 48  1  6
  4 35  1  6
 22 45  1  0
 18 43  1  0
 19 44  1  0
  3 33  1  0
  3 34  1  0
 27 49  1  0
 27 50  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 24 46  1  0
 24 47  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  C   UNK     0      -5.337   0.818  -1.177  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.936   0.895  -0.947  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.252  -0.228  -1.510  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.774  -0.116  -1.161  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.423  -0.122   0.333  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.236  -1.030   1.242  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.890  -2.384   1.466  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.662  -3.207   2.295  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.773  -2.656   2.891  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.121  -1.343   2.691  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.377  -0.509   1.882  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.248  -0.995   3.368  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.561  -2.239   4.028  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.636  -3.302   3.720  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.030  -0.501   0.399  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.403  -0.982  -0.892  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.348  -2.149  -0.674  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.482  -1.942   0.156  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.410  -2.959   0.403  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.188  -4.180  -0.190  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.098  -4.400  -0.996  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.167  -3.414  -1.257  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.062  -5.670  -1.484  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.249  -6.225  -0.880  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.975  -5.281  -0.067  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.870  -1.216  -1.712  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.617  -1.125  -3.215  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.788  -1.557  -3.906  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.617  -1.502  -5.317  0.00  0.00           C+0
HETATM   30  H   UNK     0      -5.754  -0.075  -0.701  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.550   0.809  -2.250  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.807   1.700  -0.734  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.392  -0.196  -2.595  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.683  -1.163  -1.136  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.416   0.847  -1.557  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.479   0.899   0.732  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.001  -2.807   1.005  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.390  -4.242   2.465  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.680   0.524   1.742  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.555  -2.072   5.111  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.567  -2.552   3.726  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.984  -0.168  -1.347  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.631  -0.970   0.627  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.269  -2.794   1.043  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.325  -3.649  -1.898  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.911  -6.583  -1.677  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.959  -7.077  -0.255  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.332  -2.183  -1.475  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.376  -0.096  -3.509  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.219  -1.770  -3.506  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.803  -2.162  -5.630  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.417  -0.476  -5.638  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.543  -1.842  -5.789  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   33   34                                             
CONECT    4   26    5    3   35                                             
CONECT    5    4   15    6   36                                             
CONECT    6    7   11    5                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9   38                                                  
CONECT    9   14   10    8                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10    6   39                                                  
CONECT   12   13   10                                                       
CONECT   13   14   12   40   41                                             
CONECT   14    9   13                                                       
CONECT   15    5   16                                                       
CONECT   16   17   15   26   42                                             
CONECT   17   16   22   18                                                  
CONECT   18   19   17   43                                                  
CONECT   19   18   20   44                                                  
CONECT   20   19   21   25                                                  
CONECT   21   22   20   23                                                  
CONECT   22   17   21   45                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25   46   47                                             
CONECT   25   24   20                                                       
CONECT   26    4   27   16   48                                             
CONECT   27   26   28   49   50                                             
CONECT   28   27   29                                                       
CONECT   29   28   51   52   53                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39   11                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   16                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   22                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   27                                                            
CONECT   51   29                                                            
CONECT   52   29                                                            
CONECT   53   29                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

RDKit          3D

53 57  0  0  0  0  0  0  0  0999 V2000
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   -3.9355    0.8950   -0.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.2277   -1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -0.1160   -1.1611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4228   -0.1217    0.3327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2358   -1.0297    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -2.3841    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623   -3.2073    2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732   -2.6562    2.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -1.3428    2.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -0.5092    1.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483   -0.9952    3.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605   -2.2391    4.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355   -3.3022    3.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -0.5014    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -0.9822   -0.8917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3484   -2.1486   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -1.9420    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -2.9594    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -4.1798   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -4.3998   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -3.4138   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -5.6696   -1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -6.2249   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -5.2811   -0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -1.2162   -1.7116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6169   -1.1250   -3.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -1.5571   -3.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -1.5022   -5.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7542   -0.0752   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5499    0.8087   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068    1.7001   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -0.1958   -2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -1.1632   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.8471   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    0.8986    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -2.8070    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903   -4.2425    2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795    0.5242    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552   -2.0721    5.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5666   -2.5524    3.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.1683   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308   -0.9700    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -2.7938    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -3.6492   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -6.5834   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -7.0770   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -2.1828   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -0.0963   -3.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -1.7701   -3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -2.1621   -5.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -0.4756   -5.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -1.8417   -5.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  4  1  0
  4  5  1  0
 16 17  1  0
  6  7  2  0
 17 22  2  0
 22 21  1  0
  9 14  1  0
 19 18  2  0
 18 17  1  0
 19 20  1  0
 14 13  1  0
 13 12  1  0
  4  3  1  0
 12 10  1  0
 26 27  1  0
  7  8  1  0
 27 28  1  0
  3  2  1  0
  5 15  1  0
  2  1  1  0
 10  9  1  0
 28 29  1  0
 20 21  2  0
 10 11  2  0
  8  9  2  0
 11  6  1  0
 15 16  1  0
 16 26  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  5  6  1  0
  8 38  1  0
 11 39  1  0
  7 37  1  0
 13 40  1  0
 13 41  1  0
  5 36  1  1
 16 42  1  6
 26 48  1  6
  4 35  1  6
 22 45  1  0
 18 43  1  0
 19 44  1  0
  3 33  1  0
  3 34  1  0
 27 49  1  0
 27 50  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 24 46  1  0
 24 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₇

Average Mass

400.4270 Da

Monoisotopic Mass

400.15220 Da

IUPAC Name

5-[(2S,3S,4S,5R)-5-(2H-1,3-benzodioxol-5-yl)-3,4-bis(methoxymethyl)oxolan-2-yl]-2H-1,3-benzodioxole

Traditional Name

5-[(2S,3S,4S,5R)-5-(2H-1,3-benzodioxol-5-yl)-3,4-bis(methoxymethyl)oxolan-2-yl]-2H-1,3-benzodioxole

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])C2=C1OC([H])([H])O2)[C@]1([H])O[C@]([H])(C2=C([H])C([H])=C3OC([H])([H])OC3=C2[H])[C@]([H])(C([H])([H])OC([H])([H])[H])[C@@]1([H])C([H])([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C22H24O7/c1-23-9-15-16(10-24-2)22(14-4-6-18-20(8-14)28-12-26-18)29-21(15)13-3-5-17-19(7-13)27-11-25-17/h3-8,15-16,21-22H,9-12H2,1-2H3/t15-,16-,21-,22+/m1/s1

InChI Key

OKHVLOVLWZENIM-AJAKECSLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Phyllanthus urinaria	JEOL database	Chang, C. -C., et al., Phytochemistry 63, 825 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,7'-epoxylignans

Alternative Parents

Substituents

7,7p-epoxylignan
Dibenzylbutane lignan skeleton
Benzodioxole
Benzenoid
Tetrahydrofuran
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.57	ALOGPS
logP	2.57	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	102.76 m³·mol⁻¹	ChemAxon
Polarizability	42.53 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	Yes	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

552918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637287

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chang, C. -C., et al. (2003). Chang, C. -C., et al., Phytochemistry 63, 825 (2003). Phytochem..

Showing NP-Card for urinaligran (NP0030785)

MOL for NP0030785 (urinaligran)

3D MOL for NP0030785 (urinaligran)

3D SDF for NP0030785 (urinaligran)

3D-SDF for NP0030785 (urinaligran)

PDB for NP0030785 (urinaligran)

3D PDB for NP0030785 (urinaligran)

SMILES for NP0030785 (urinaligran)

INCHI for NP0030785 (urinaligran)

Structure for NP0030785 (urinaligran)

3D Structure for NP0030785 (urinaligran)