NP-MRD: Showing NP-Card for 5'-Methoxylariciresinol (NP0137700)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-31 16:03:59 UTC

Updated at

2022-05-31 16:03:59 UTC

NP-MRD ID

NP0137700

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5'-Methoxylariciresinol

Description

(+)-5'-Methoxylariciresinol belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively (+)-5'-methoxylariciresinol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 5'-Methoxylariciresinol is found in Bambusa emeiensis and Rubia yunnanensis. 5'-Methoxylariciresinol was first documented in 2011 (PMID: 22368856). Based on a literature review a small amount of articles have been published on (+)-5'-methoxylariciresinol (PMID: 22803368).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218042D          

 31 33  0  0  1  0            999 V2000
   -0.0206   -0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  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
    1.4289   -0.0000    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5129   -2.3780    0.0000 H   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
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8317   -1.9774    0.0000 H   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
   -0.9091   -0.6605    0.0000 O   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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 17 27  1  0  0  0  0
 15 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    6.2766   -0.5225    1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085    0.1358    0.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    0.2302   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.2996    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   -0.2199   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -0.8339   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    0.0819    0.3529 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7871    1.3741   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.2489   -0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -0.0183   -0.7665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4234    0.0855   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -0.8131   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -0.7364   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505   -1.6369   -1.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898   -2.6323   -2.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747    0.2505   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5650    0.2754   -0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    1.1528    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589    2.1203    1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034    3.0364    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    1.0349    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -0.4058    0.5571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4320   -1.8669    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -2.2032    1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.4218   -2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    0.9640   -2.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802    0.8756   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    1.3898   -1.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150   -1.5071    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196    0.1245    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2816   -0.6450    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -0.8100    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -1.8199   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -1.0582   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083    0.2184    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    2.1677    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    1.6958   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -0.7343   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031   -1.5840   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712   -3.1853   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784   -2.1146   -3.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773   -3.3229   -2.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9627    0.9905    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    3.4590    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    2.5130    2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333    3.8650    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    1.7362    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003    0.1707    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -2.5085    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -2.0341    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -1.9077    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    0.4833   -2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    1.4589   -3.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0929    1.8598   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
 22  7  1  0
 25  5  1  0
 21 11  1  0
  7 35  1  1
  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 54  1  0
 26 53  1  0
 25 52  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  6
 12 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  1
 23 49  1  0
 23 50  1  0
 24 51  1  0
M  END


  Mrv1652305312218042D          

 31 33  0  0  1  0            999 V2000
   -0.0206   -0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  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
    1.4289   -0.0000    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5129   -2.3780    0.0000 H   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
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8317   -1.9774    0.0000 H   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
   -0.9091   -0.6605    0.0000 O   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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 17 27  1  0  0  0  0
 15 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137700

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CC2=CC(OC)=C(O)C=C2)CO[C@]([H])(C2=CC(OC)=C(O)C(OC)=C2)[C@@]1([H])CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O7/c1-25-17-7-12(4-5-16(17)23)6-14-11-28-21(15(14)10-22)13-8-18(26-2)20(24)19(9-13)27-3/h4-5,7-9,14-15,21-24H,6,10-11H2,1-3H3/t14-,15-,21+/m0/s1

> <INCHI_KEY>
CRMXIJILTLLGMR-VFCRVFHLSA-N

> <FORMULA>
C21H26O7

> <MOLECULAR_WEIGHT>
390.432

> <EXACT_MASS>
390.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.47331499862446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol

> <JCHEM_LOGP>
2.1476390493333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.308863154566378

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.25788951457245

> <JCHEM_PKA_STRONGEST_BASIC>
-2.639333512965268

> <JCHEM_POLAR_SURFACE_AREA>
97.61000000000001

> <JCHEM_REFRACTIVITY>
103.65680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol

> <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      -0.038  -1.611   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.104  -4.680   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -0.957  -4.439   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.006  -9.985   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.538 -10.146   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.310  -6.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.936  -5.443   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       1.552  -3.691   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.697  -1.233   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13   28                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    4                                                       
CONECT   13    2   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   28                                             
CONECT   16   15                                                            
CONECT   17   15   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   17                                                       
CONECT   28   15    2   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₇

Average Mass

390.4320 Da

Monoisotopic Mass

390.16785 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

105256-12-0

SMILES

[H][C@]1(CC2=CC(OC)=C(O)C=C2)CO[C@]([H])(C2=CC(OC)=C(O)C(OC)=C2)[C@@]1([H])CO

InChI Identifier

InChI=1S/C21H26O7/c1-25-17-7-12(4-5-16(17)23)6-14-11-28-21(15(14)10-22)13-8-18(26-2)20(24)19(9-13)27-3/h4-5,7-9,14-15,21-24H,6,10-11H2,1-3H3/t14-,15-,21+/m0/s1

InChI Key

CRMXIJILTLLGMR-VFCRVFHLSA-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
Bambusa emeiensis	LOTUS Database	35616633
Rubia yunnanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,9'-epoxylignans

Alternative Parents

Substituents

7,9p-epoxylignan
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

phenols (CHEBI:67651 )
dimethoxybenzene (CHEBI:67651 )
oxolanes (CHEBI:67651 )
lignan (CHEBI:67651 )

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

160382

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

184458

PDB ID

Not Available

ChEBI ID

67651

Good Scents ID

Not Available

References

General References

Qiao L, Yang L, Zhang D, Zou J, Dai J: [Studies on chemical constitutes from callus cultures of Stellera chamaejasme]. Zhongguo Zhong Yao Za Zhi. 2011 Dec;36(24):3457-62. [PubMed:22368856 ]
Chen L, Wang L, Zhang Q, Zhang S, Ye W: [Non-alkaloid chemical constituents from Coptis chinensis]. Zhongguo Zhong Yao Za Zhi. 2012 May;37(9):1241-4. [PubMed:22803368 ]

Showing NP-Card for 5'-Methoxylariciresinol (NP0137700)

MOL for NP0137700 (5'-Methoxylariciresinol)

3D MOL for NP0137700 (5'-Methoxylariciresinol)

3D SDF for NP0137700 (5'-Methoxylariciresinol)

3D-SDF for NP0137700 (5'-Methoxylariciresinol)

PDB for NP0137700 (5'-Methoxylariciresinol)

3D PDB for NP0137700 (5'-Methoxylariciresinol)

SMILES for NP0137700 (5'-Methoxylariciresinol)

INCHI for NP0137700 (5'-Methoxylariciresinol)

Structure for NP0137700 (5'-Methoxylariciresinol)

3D Structure for NP0137700 (5'-Methoxylariciresinol)