NP-MRD: Showing NP-Card for (7R)-Methoxy-8-epi-matairesinol (NP0137650)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-31 16:01:56 UTC

Updated at

2022-05-31 16:01:56 UTC

NP-MRD ID

NP0137650

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7R)-Methoxy-8-epi-matairesinol

Description

(7R)-Methoxy-8-epi-matairesinol belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Based on a literature review very few articles have been published on (7R)-Methoxy-8-epi-matairesinol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218012D          

 31 33  0  0  1  0            999 V2000
    2.0367    0.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7718   -0.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2875   -2.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842   -2.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 14  2  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.2641    3.1987   -2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    2.3818   -2.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    1.1120   -1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    0.5866   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028   -0.6876   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -1.2829   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -0.8525    1.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5269   -1.3920    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -2.7073    2.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664   -2.6350    2.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382   -3.4660    3.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -1.4047    1.8000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8303   -1.6669    0.7529 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4213   -2.5170   -0.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072   -3.7251   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -0.4532    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -0.5628   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.5456   -1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    1.8150   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    2.9380   -1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821    1.9344    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    3.2203    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    3.4421    1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    0.8260    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -1.3572   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095   -0.8339   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    0.4130   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347    0.9663   -1.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    3.1415   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022    2.8395   -3.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    4.2519   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    1.1554   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -0.8108   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -2.3631   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    0.2540    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524   -1.3286    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -0.8547    3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -0.7181    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -2.1893    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222   -4.3625   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -3.6138   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -4.3541    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -1.5053   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    0.4548   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    3.8364   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    2.8456    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    3.3534    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    4.5216    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.9710    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -2.3541   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871   -1.4584   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974    0.4523   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 24  2  0
 24 21  1  0
 21 22  1  0
 22 23  1  0
 21 19  2  0
 19 20  1  0
 19 18  1  0
 18 17  2  0
 13 12  1  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 27  2  0
 27 28  1  0
 27 26  1  0
 26 25  2  0
 17 16  1  0
  7 12  1  0
 25  5  1  0
 13 39  1  1
 15 40  1  0
 15 41  1  0
 15 42  1  0
 24 49  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 20 45  1  0
 18 44  1  0
 17 43  1  0
 12 38  1  1
  8 36  1  0
  8 37  1  0
  7 35  1  6
  6 33  1  0
  6 34  1  0
  4 32  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 28 52  1  0
 26 51  1  0
 25 50  1  0
M  END


  Mrv1652305312218012D          

 31 33  0  0  1  0            999 V2000
    2.0367    0.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7718   -0.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2875   -2.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842   -2.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 14  2  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137650

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](OC)(C1=CC(OC)=C(O)C=C1)[C@]1([H])C(=O)OC[C@]1([H])CC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-25-17-9-12(4-6-15(17)22)8-14-11-28-21(24)19(14)20(27-3)13-5-7-16(23)18(10-13)26-2/h4-7,9-10,14,19-20,22-23H,8,11H2,1-3H3/t14-,19+,20-/m0/s1

> <INCHI_KEY>
XFRKTFIYHNVQBQ-KPOBHBOGSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.416

> <EXACT_MASS>
388.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.37036612270667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-3-[(R)-(4-hydroxy-3-methoxyphenyl)(methoxy)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_LOGP>
2.8600054076666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.229534659267287

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.626747514614324

> <JCHEM_PKA_STRONGEST_BASIC>
-4.023006265665784

> <JCHEM_POLAR_SURFACE_AREA>
94.45

> <JCHEM_REFRACTIVITY>
101.7471

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3-[(R)-(4-hydroxy-3-methoxyphenyl)(methoxy)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       3.802   0.655   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.468  -0.115   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.468   1.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.469   3.735   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.803   4.505   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.137   2.195   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.803  -0.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.469  -0.885   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       5.174  -1.726   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.091  -2.854   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.032  -4.795   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       6.137  -4.419   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       6.512  -2.854   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.657  -3.885   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.121  -3.409   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.266  -4.439   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.731  -3.963   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.051  -2.457   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.946  -5.946   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.090  -6.976   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.481  -6.422   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.337  -5.391   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   14                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    5                                                       
CONECT   14    2   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   23                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₇

Average Mass

388.4160 Da

Monoisotopic Mass

388.15220 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

198827-23-5

SMILES

[H][C@](OC)(C1=CC(OC)=C(O)C=C1)[C@]1([H])C(=O)OC[C@]1([H])CC1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C21H24O7/c1-25-17-9-12(4-6-15(17)22)8-14-11-28-21(24)19(14)20(27-3)13-5-7-16(23)18(10-13)26-2/h4-7,9-10,14,19-20,22-23H,8,11H2,1-3H3/t14-,19+,20-/m0/s1

InChI Key

XFRKTFIYHNVQBQ-KPOBHBOGSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactone lignans

Alternative Parents

Substituents

Dibenzylbutyrolactone
Lignan lactone
Methoxyphenol
Benzylether
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Gamma butyrolactone
Oxolane
Carboxylic acid ester
Lactone
Ether
Organoheterocyclic compound
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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

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

8699712

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10524316

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (7R)-Methoxy-8-epi-matairesinol (NP0137650)

MOL for NP0137650 ((7R)-Methoxy-8-epi-matairesinol)

3D MOL for NP0137650 ((7R)-Methoxy-8-epi-matairesinol)

3D SDF for NP0137650 ((7R)-Methoxy-8-epi-matairesinol)

3D-SDF for NP0137650 ((7R)-Methoxy-8-epi-matairesinol)

PDB for NP0137650 ((7R)-Methoxy-8-epi-matairesinol)

3D PDB for NP0137650 ((7R)-Methoxy-8-epi-matairesinol)

SMILES for NP0137650 ((7R)-Methoxy-8-epi-matairesinol)

INCHI for NP0137650 ((7R)-Methoxy-8-epi-matairesinol)

Structure for NP0137650 ((7R)-Methoxy-8-epi-matairesinol)

3D Structure for NP0137650 ((7R)-Methoxy-8-epi-matairesinol)