NP-MRD: Showing NP-Card for Veraguensin (NP0137571)

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Record Information

Version

2.0

Created at

2022-05-30 16:56:33 UTC

Updated at

2022-05-30 16:56:33 UTC

NP-MRD ID

NP0137571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Veraguensin

Description

2,5-Bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane 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. Veraguensin is found in Acorus calamus, Acorus gramineus, Illicium floridanum, Magnolia denudata, Nectandra megapotamica, Piper attenuatum, Piper kadsura, Saururus cernuus, Saururus chinensis, Schisandra henryi, Schisandra lancifolia and Virola surinamensis. 2,5-Bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181500222D          

 27 29  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -5.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 18 27  1  0  0  0  0
M  END

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -7.1632   -0.8783   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1641    0.1197   -0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8138   -0.1869   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284   -1.4693   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -1.7333    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -0.7601   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -1.0297    0.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1134    0.0247    0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -0.4618    1.4166 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2323    0.2804    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    0.6824    2.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635    1.3644    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125    1.6577    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663    2.3561   -0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5634    2.7481    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    1.2650   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    1.5624   -1.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209    1.1328   -2.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    0.5809   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.9344    1.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9904   -2.3689    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -2.2802    0.8265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1275   -2.4759    2.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    0.5030   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    0.8178   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297    2.0773   -0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    3.1785   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0159   -1.4495    0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1581   -0.4322   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0480   -1.5986   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804   -2.2357    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -2.7590    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -1.0962   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -0.2789    2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    0.4647    3.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092    1.7029    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956    3.2966    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    1.8728    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    3.4282    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    1.7185   -2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    0.0422   -2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    1.3742   -3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    0.2792   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -2.4381    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -2.0268    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -2.1588   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -3.4962    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -3.1886    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -1.6679    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -2.3518    2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612   -3.4892    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    1.3071   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    3.1775   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328    4.1418   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    3.0895   -2.1658 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  2  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 25  3  1  0
 22  7  1  0
 19 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
  7 33  1  6
  9 34  1  1
 20 44  1  1
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  6
 23 49  1  0
 23 50  1  0
 23 51  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
M  END


  Mrv1533004181500222D          

 27 29  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -5.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C1OC(C(C)C1C)C1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3

> <INCHI_KEY>
JLJAVUZBHSLLJL-UHFFFAOYSA-N

> <FORMULA>
C22H28O5

> <MOLECULAR_WEIGHT>
372.461

> <EXACT_MASS>
372.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.38075011917829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.198087866333333

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.960844812019674

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
103.91509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.724  -9.663   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.256  -9.502   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.661  -9.985   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.130 -10.146   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   11   17                                                  
CONECT   17   16                                                            
CONECT   18   13   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
Galgravin	MeSH
Galgravin, (2R-(2alpha,3alpha,4beta,5alpha))-isomer	MeSH
Galgravin, (2alpha,3alpha,4beta,5beta)-(+)-isomer	MeSH
Galgravin, (2alpha,3alpha,4beta,5alpha)-isomer	MeSH
Galgravin, (2S-(2alpha,3beta,4alpha,5beta))-isomer	MeSH
Galgravin, (2alpha,3alpha,4alpha,5beta)-(+-)-isomer	MeSH
Galgravin, (2alpha,3alpha,4alpha,5beta)-isomer	MeSH
Galgravin, (2alpha,3beta,4alpha,5beta)-isomer	MeSH
Galgravin, (2alpha,3alpha,4alpha,5alpha)-isomer	MeSH
Veraguensin	MeSH
Galbelgin	MeSH

Chemical Formula

C₂₂H₂₈O₅

Average Mass

372.4610 Da

Monoisotopic Mass

372.19367 Da

IUPAC Name

2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane

Traditional Name

2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C1OC(C(C)C1C)C1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3

InChI Key

JLJAVUZBHSLLJL-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

Species Name	Source	Reference
Acorus calamus	LOTUS Database	35616633
Acorus gramineus	LOTUS Database	35616633
Illicium floridanum	LOTUS Database	35616633
Magnolia denudata	LOTUS Database	35616633
Nectandra megapotamica	LOTUS Database	35616633
Piper attenuatum	LOTUS Database	35616633
Piper kadsura	LOTUS Database	35616633
Saururus cernuus	LOTUS Database	35616633
Saururus chinensis	LOTUS Database	35616633
Schisandra henryi	LOTUS Database	35616633
Schisandra lancifolia	LOTUS Database	35616633
Virola surinamensis	LOTUS Database	35616633

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
O-dimethoxybenzene
Dimethoxybenzene
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Ether
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.29	ALOGPS
logP	4.2	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.92 m³·mol⁻¹	ChemAxon
Polarizability	41.38 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	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

609882

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Veraguensin (NP0137571)

MOL for NP0137571 (Veraguensin)

3D MOL for NP0137571 (Veraguensin)

3D SDF for NP0137571 (Veraguensin)

3D-SDF for NP0137571 (Veraguensin)

PDB for NP0137571 (Veraguensin)

3D PDB for NP0137571 (Veraguensin)

SMILES for NP0137571 (Veraguensin)

INCHI for NP0137571 (Veraguensin)

Structure for NP0137571 (Veraguensin)

3D Structure for NP0137571 (Veraguensin)