NP-MRD: Showing NP-Card for (+)-Lariciresinol acetate (NP0083136)

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Record Information

Version

2.0

Created at

2022-04-29 04:10:29 UTC

Updated at

2022-04-29 04:10:29 UTC

NP-MRD ID

NP0083136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Lariciresinol acetate

Description

Lariciresinol acetate 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. (+)-Lariciresinol acetate is found in Aglaia elaeagnoidea, Aglaia spp., Araucaria angustifolia and Ephedra viridis. Based on a literature review very few articles have been published on Lariciresinol acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206102D          

 29 31  0  0  1  0            999 V2000
   -1.4289    0.8250    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
    0.0000    0.8250    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
   -0.7145   -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
   -2.1434   -0.4125    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   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
    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
    1.7613   -4.5956    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
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 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
 10 14  1  0  0  0  0
 12 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
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -3.7821   -2.3703   -3.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -2.5838   -2.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -1.8269   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -0.8725   -1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   -0.1092   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582    0.9442   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    0.4596    0.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0765   -0.6119   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -0.0273   -1.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    0.8075   -0.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1927    0.0899    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    0.2977    2.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -0.4405    3.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -1.3862    2.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -2.1076    3.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039   -1.5816    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -2.5401    1.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505   -2.8885    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -0.8666    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    1.5406    0.2723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1081    2.5859   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    3.6068   -0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    4.4624    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165    5.5260    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236    4.3579    1.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -0.3524    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8742   -1.3109    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047   -2.0685   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -3.0587   -0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -1.3640   -4.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -3.1064   -4.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -2.4345   -3.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -0.6962   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.3695   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    1.6991    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.0212    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -1.0416   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -1.4495    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    1.5113   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.0357    2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -0.2482    4.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108   -2.8023    3.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419   -2.7964   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773   -2.2175   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157   -3.9443   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608   -1.0420   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    2.0621    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.1258   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    2.9981   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    5.6193    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507    5.4219   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    6.4914    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235    0.2365    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4890   -1.5049    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908   -3.6190   -1.2767 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 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 10 11  1  0
 11 19  2  0
 19 16  1  0
 16 17  1  0
 17 18  1  0
 16 14  2  0
 14 15  1  0
 14 13  1  0
 13 12  2  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  3  1  0
 20  7  1  0
 12 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  1
  8 37  1  0
  8 38  1  0
 10 39  1  6
 20 47  1  1
 21 48  1  0
 21 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 19 46  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 15 42  1  0
 13 41  1  0
 12 40  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
M  END


  Mrv1652304292206102D          

 29 31  0  0  1  0            999 V2000
   -1.4289    0.8250    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
    0.0000    0.8250    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
   -0.7145   -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
   -2.1434   -0.4125    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   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
    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
    1.7613   -4.5956    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
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 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
 10 14  1  0  0  0  0
 12 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
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083136

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O7/c1-13(23)28-12-17-16(8-14-4-6-18(24)20(9-14)26-2)11-29-22(17)15-5-7-19(25)21(10-15)27-3/h4-7,9-10,16-17,22,24-25H,8,11-12H2,1-3H3/t16-,17-,22+/m0/s1

> <INCHI_KEY>
LVYMIYJFCKIBMR-PNLZDCPESA-N

> <FORMULA>
C22H26O7

> <MOLECULAR_WEIGHT>
402.443

> <EXACT_MASS>
402.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.78952768900087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.746435725333334

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.423201531157433

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.751300225129645

> <JCHEM_PKA_STRONGEST_BASIC>
-4.037824056766631

> <JCHEM_POLAR_SURFACE_AREA>
94.45

> <JCHEM_REFRACTIVITY>
106.3451

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.564  -4.680   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.724  -9.663   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.977  -6.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.882  -8.096   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.189  -3.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.653  -3.294   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.973  -1.788   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.798  -4.324   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22   17   23                                                       
CONECT   23   22                                                            
CONECT   24   11   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    1                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
Lariciresinol acetic acid	Generator

Chemical Formula

C₂₂H₂₆O₇

Average Mass

402.4430 Da

Monoisotopic Mass

402.16785 Da

IUPAC Name

[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate

Traditional Name

[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H26O7/c1-13(23)28-12-17-16(8-14-4-6-18(24)20(9-14)26-2)11-29-22(17)15-5-7-19(25)21(10-15)27-3/h4-7,9-10,16-17,22,24-25H,8,11-12H2,1-3H3/t16-,17-,22+/m0/s1

InChI Key

LVYMIYJFCKIBMR-PNLZDCPESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aglaia elaeagnoidea	LOTUS Database	35616633
Aglaia spp.	Plant	KNApSAcK
Araucaria angustifolia	LOTUS Database	35616633
Ephedra viridis	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
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	2.72	ALOGPS
logP	2.75	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.35 m³·mol⁻¹	ChemAxon
Polarizability	42.79 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

C00050143

Chemspider ID

8844154

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10668802

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Lariciresinol acetate (NP0083136)

MOL for NP0083136 ((+)-Lariciresinol acetate)

3D MOL for NP0083136 ((+)-Lariciresinol acetate)

3D SDF for NP0083136 ((+)-Lariciresinol acetate)

3D-SDF for NP0083136 ((+)-Lariciresinol acetate)

PDB for NP0083136 ((+)-Lariciresinol acetate)

3D PDB for NP0083136 ((+)-Lariciresinol acetate)

SMILES for NP0083136 ((+)-Lariciresinol acetate)

INCHI for NP0083136 ((+)-Lariciresinol acetate)

Structure for NP0083136 ((+)-Lariciresinol acetate)

3D Structure for NP0083136 ((+)-Lariciresinol acetate)