NP-MRD: Showing NP-Card for (+)-Epipinoresinol (NP0138669)

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Record Information

Version

2.0

Created at

2022-06-29 17:40:12 UTC

Updated at

2022-06-29 17:40:12 UTC

NP-MRD ID

NP0138669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Epipinoresinol

Description

Epipinoresinol belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. Epipinoresinol 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. (+)-Epipinoresinol is found in Abies sachalinensis, Arnica lonchophylla, Asarum sieboldii, Asparagus officinalis, Brucea javanica, Bupleurum salicifolium, Camellia sinensis, Cuscuta chinensis, Daphne giraldii, Eucommia ulmoides, Fagraea racemosa, Forsythia intermedia, Forsythia suspensa, Hypericum petiolulatum, Juniperus sabina, Lancea tibetica, Pandanus tectorius, Saussurea laniceps, Saussurea medusa, Taxus mairei, Thuja occidentalis, Viscum coloratum and Zanthoxylum ailanthoides. (+)-Epipinoresinol was first documented in 2020 (PMID: 32237455). Based on a literature review a small amount of articles have been published on epipinoresinol (PMID: 34303214) (PMID: 35178984) (PMID: 35807354) (PMID: 32408657).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219402D          

 26 29  0  0  1  0            999 V2000
   -1.1092    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  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
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -4.1873   -2.9857    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -2.0669   -0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757   -0.7314   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -0.2361   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    1.0711   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368    1.5955    0.1791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3660    1.2155    1.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    0.6001    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    0.0945    0.0025 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4287    0.2364   -0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5037   -0.4031    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -1.4136    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.9463    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068   -1.5040    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -2.0502    2.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950   -0.4935    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -0.0608    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882    0.9600   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    0.0292   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    1.6040   -0.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    2.2782   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    1.2570   -0.7669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9869    1.9023   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2181    1.4364   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585    0.1224   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8126   -0.3454   -1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356   -2.9616    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481   -4.0072    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -2.9180   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -0.9040    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    2.7187    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -0.1601    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    1.3602    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.8589   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -0.1603   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -1.8017    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -2.7368    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050   -2.7907    2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588    0.8549   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885    0.9095   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247    1.9469   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    0.8304   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    2.8639    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    2.9876   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    0.9600   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    2.9176   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327    2.0795   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046   -1.2954   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 25  2  0
 25 26  1  0
 25 24  1  0
 24 23  2  0
 23  5  1  0
  5  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 22  1  0
 22 21  1  0
 21 20  1  0
 20 10  1  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
  4  3  1  0
 22  6  1  0
 12 11  1  0
 10  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 48  1  0
 24 47  1  0
 23 46  1  0
  4 30  1  0
  6 31  1  1
  8 32  1  0
  8 33  1  0
  9 34  1  1
 22 45  1  6
 21 43  1  0
 21 44  1  0
 10 35  1  6
 19 42  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 15 38  1  0
 13 37  1  0
 12 36  1  0
M  END


  Mrv1652306292219402D          

 26 29  0  0  1  0            999 V2000
   -1.1092    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  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
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1

> <INCHI_KEY>
HGXBRUKMWQGOIE-WZBLMQSHSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.39

> <EXACT_MASS>
358.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.32303141673095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.277759547333333

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.211776789346292

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.60971679801834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.803528853893933

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
95.10020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.071   5.804   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.595   4.340   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.088   4.019   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.942   5.164   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.449   4.844   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.924   3.379   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.894   2.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.388   2.555   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.834   0.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.281  -3.507   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.757  -4.971   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.727  -6.116   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.220  -5.795   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.744  -4.331   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.203  -7.580   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.264  -5.291   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.739  -6.756   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.466   6.629   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   16                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    9                                                       
CONECT   17   13   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24   19   25                                                       
CONECT   25   24                                                            
CONECT   26    4                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Value	Source
(+)-Epi-pinoresinol	ChEBI
(+)-Epipinoresinol	ChEBI
Epi-pinoresinol	ChEBI
Pinoresinol	MeSH
Pino-resinol	MeSH

Chemical Formula

C₂₀H₂₂O₆

Average Mass

358.3900 Da

Monoisotopic Mass

358.14164 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

24404-50-0

SMILES

COC1=C(O)C=CC(=C1)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1

InChI Key

HGXBRUKMWQGOIE-WZBLMQSHSA-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
Abies sachalinensis	LOTUS Database	35616633
Arnica lonchophylla	LOTUS Database	35616633
Asarum sieboldii	LOTUS Database	35616633
Asparagus officinalis	LOTUS Database	35616633
Brucea javanica	LOTUS Database	35616633
Bupleurum salicifolium	LOTUS Database	35616633
Camellia sinensis	LOTUS Database	35616633
Cuscuta chinensis	LOTUS Database	35616633
Daphne giraldii	LOTUS Database	35616633
Eucommia ulmoides	LOTUS Database	35616633
Fagraea racemosa	LOTUS Database	35616633
Forsythia intermedia	LOTUS Database	35616633
Forsythia suspensa	LOTUS Database	35616633
Hypericum petiolulatum	LOTUS Database	35616633
Juniperus sabina	LOTUS Database	35616633
Lancea tibetica	LOTUS Database	35616633
Pandanus tectorius	LOTUS Database	35616633
Saussurea laniceps	LOTUS Database	35616633
Saussurea medusa	LOTUS Database	35616633
Taxus mairei	LOTUS Database	35616633
Thuja occidentalis	LOTUS Database	35616633
Viscum coloratum	LOTUS Database	35616633
Zanthoxylum ailanthoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Methoxyphenol
Phenoxy compound
Anisole
Furofuran
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen 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

C00007192

Chemspider ID

553186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637584

PDB ID

Not Available

ChEBI ID

132821

Good Scents ID

Not Available

References

General References

Liu XY, Zhang YB, Yang XW, Xu W, Liu L, Zhang P, Gong Y, Liu NF, Peng KF: Simultaneous determination of twenty-five compounds with anti-inflammatory activity in Spatholobi Caulis by using an optimized UFLC-MS/MS method: An application to pharmacokinetic study. J Pharm Biomed Anal. 2021 Jul 14;204:114267. doi: 10.1016/j.jpba.2021.114267. [PubMed:34303214 ]
Liu XY, Xu W, Yang XW, Zhang P, Zhao W, Gong Y, Liu NF: [Study on non-flavonoids chemical constituents from Spatholobi Caulis]. Zhongguo Zhong Yao Za Zhi. 2020 Mar;45(5):1120-1127. doi: 10.19540/j.cnki.cjcmm.20200102.201. [PubMed:32237455 ]
Zhang H, Chen Y, Li XB, Deng WX, Wang MY: [Active constituents of Urtica fissa in inhibition of benign prostatic hyperplasia]. Zhongguo Zhong Yao Za Zhi. 2022 Jan;47(2):419-427. doi: 10.19540/j.cnki.cjcmm.20211011.202. [PubMed:35178984 ]
Elhady SS, Ibrahim EA, Goda MS, Nafie MS, Samir H, Diri RM, Alahdal AM, Thomford AK, El Gindy A, Hadad GM, Badr JM, Abdelhameed RFA: GC-MS/MS Quantification of EGFR Inhibitors, beta-Sitosterol, Betulinic Acid, (+) Eriodictyol, (+) Epipinoresinol, and Secoisolariciresinol, in Crude Extract and Ethyl Acetate Fraction of Thonningia sanguinea. Molecules. 2022 Jun 26;27(13):4109. doi: 10.3390/molecules27134109. [PubMed:35807354 ]
Maia MDS, Silva JPRE, Nunes TAL, Sousa JMS, Rodrigues GCS, Monteiro AFM, Tavares JF, Rodrigues KADF, Mendonca-Junior FJB, Scotti L, Scotti MT: Virtual Screening and the In Vitro Assessment of the Antileishmanial Activity of Lignans. Molecules. 2020 May 12;25(10):2281. doi: 10.3390/molecules25102281. [PubMed:32408657 ]

Showing NP-Card for (+)-Epipinoresinol (NP0138669)

MOL for NP0138669 ((+)-Epipinoresinol)

3D MOL for NP0138669 ((+)-Epipinoresinol)

3D SDF for NP0138669 ((+)-Epipinoresinol)

3D-SDF for NP0138669 ((+)-Epipinoresinol)

PDB for NP0138669 ((+)-Epipinoresinol)

3D PDB for NP0138669 ((+)-Epipinoresinol)

SMILES for NP0138669 ((+)-Epipinoresinol)

INCHI for NP0138669 ((+)-Epipinoresinol)

Structure for NP0138669 ((+)-Epipinoresinol)

3D Structure for NP0138669 ((+)-Epipinoresinol)