NP-MRD: Showing NP-Card for 4-{[(1s,3as,4r,6as)-4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol (NP0234824)

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Record Information

Version

2.0

Created at

2022-09-06 17:06:32 UTC

Updated at

2022-09-06 17:06:32 UTC

NP-MRD ID

NP0234824

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[(1s,3as,4r,6as)-4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol

Description

(+)-Sesamolinol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 4-{[(1s,3as,4r,6as)-4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol is found in Sesamum indicum. 4-{[(1s,3as,4r,6as)-4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol was first documented in 2012 (PMID: 22148167). Based on a literature review a small amount of articles have been published on (+)-sesamolinol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062219062D          

 27 31  0  0  1  0            999 V2000
    7.1896    7.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    7.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    5.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    5.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    4.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    4.1604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2925    4.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    3.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    5.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    7.8729    0.0000 O   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  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
    5.6385    2.9283   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.7575   -0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174    0.6498   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    0.7005   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -0.3820    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.2451   -0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -1.2264    0.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2957   -1.4873   -1.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -0.4160   -1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -0.2754    0.0769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1370   -0.8370    0.9534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7440   -2.1077    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -1.8147    1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207   -1.3038    0.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6020   -0.5849    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -1.1083    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125   -0.4273    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316    0.7503   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    1.2525   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010    0.5787   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682    2.4128   -1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5684    2.8152   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0717    1.6218   -0.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762   -1.4971    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513   -1.5791    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -0.4920    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -0.5459    0.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    3.3201   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    2.7016   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559    3.6885   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    1.5955   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -2.1368    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    0.5111   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -0.6661   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    0.7346    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -0.1514    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -2.9233    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -2.3863    2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -2.0983   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725   -2.0250    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8068   -0.8085    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.9914   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4363    3.5301   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1512    3.2301   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -2.3913    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -2.4891    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287   -1.3642    0.9965 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 11  7  1  0
 20 15  1  0
 14 10  1  0
 19 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  1
  9 33  1  0
  9 34  1  0
 10 35  1  1
 11 36  1  1
 12 37  1  0
 12 38  1  0
 14 39  1  6
 16 40  1  0
 17 41  1  0
 22 43  1  0
 22 44  1  0
 20 42  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
M  END


  Mrv1652309062219062D          

 27 31  0  0  1  0            999 V2000
    7.1896    7.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    7.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    5.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    5.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    4.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    4.1604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2925    4.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    3.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    5.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    7.8729    0.0000 O   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  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234824

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3C2=CC=C3OCOC3=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m1/s1

> <INCHI_KEY>
OJVGWDJIYBTWDS-NSMLZSOPSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.373

> <EXACT_MASS>
372.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.788032237536044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S,3aS,4R,6aS)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol

> <JCHEM_LOGP>
2.653088783333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.277612395629701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.812399327664122

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
93.22320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1S,3aS,4R,6aS)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      13.421  14.696   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.421  13.156   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.087  12.386   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.087  10.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.753  10.076   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.753   8.536   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.420   7.766   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.013   8.393   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.982   7.248   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.752   5.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.259   6.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.029   4.901   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.998   3.756   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.420  10.846   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.420  12.386   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.753  13.156   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.753  14.696   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24    5   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    3   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₇

Average Mass

372.3730 Da

Monoisotopic Mass

372.12090 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(O[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3C2=CC=C3OCOC3=C2)=CC=C1O

InChI Identifier

InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m1/s1

InChI Key

OJVGWDJIYBTWDS-NSMLZSOPSA-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
Sesamum indicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
4-alkoxyphenol
Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Furofuran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Oxolane
Acetal
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxygen compound
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

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

100916214

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Grougnet R, Magiatis P, Laborie H, Lazarou D, Papadopoulos A, Skaltsounis AL: Sesamolinol glucoside, disaminyl ether, and other lignans from sesame seeds. J Agric Food Chem. 2012 Jan 11;60(1):108-11. doi: 10.1021/jf2040687. Epub 2011 Dec 28. [PubMed:22148167 ]
LOTUS database [Link]

Showing NP-Card for 4-{[(1s,3as,4r,6as)-4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol (NP0234824)

MOL for NP0234824 (4-{[(1s,3as,4r,6as)-4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol)

3D MOL for NP0234824 (4-{[(1s,3as,4r,6as)-4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol)

3D SDF for NP0234824 (4-{[(1s,3as,4r,6as)-4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol)

3D-SDF for NP0234824 (4-{[(1s,3as,4r,6as)-4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol)

PDB for NP0234824 (4-{[(1s,3as,4r,6as)-4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol)

3D PDB for NP0234824 (4-{[(1s,3as,4r,6as)-4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol)

SMILES for NP0234824 (4-{[(1s,3as,4r,6as)-4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol)

INCHI for NP0234824 (4-{[(1s,3as,4r,6as)-4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol)

Structure for NP0234824 (4-{[(1s,3as,4r,6as)-4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol)

3D Structure for NP0234824 (4-{[(1s,3as,4r,6as)-4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol)