NP-MRD: Showing NP-Card for (-)-Pinoresinol (NP0045561)

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Record Information

Version

2.0

Created at

2022-03-17 19:31:53 UTC

Updated at

2022-03-17 19:31:53 UTC

NP-MRD ID

NP0045561

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Pinoresinol

Description

(-)-Pinoresinol is found in Acer truncatum, Achillea alexandri-regis Bornm.& Rudski, Anemone cernua, Anemone chinensis, Angelica furcijuga KITAGAWA, Aristolochia elegans , Baccharis dracunculifolia DC. , Balanophora abbreviata B1, Balanophora fungosa, Balanophora harlandii, Balanophora japonica, Balanophora laxiflora, Berberis koreana, Brassica fruticulosa, Brucea javanica, Clematis hexapetala, Colocasia antiquorum, Cucumis sativus, Daphne feddei, Daphne pseudomezereum, Daphne tangutica, Dendrobium loddigesii, Festuca argentina, Forsythia intermedia, Forsythia suspensa, Gentiana lutea, Gymnadenia conopsea, Gymnadenia conopsea R.BR., Henriettella fascicularis, Hernandia ovigera, Ipomoea nil, Lonicera insularis, Machilus robusta, Magnolia coco, Morinda citrifolia , Pedicularis densispica, Picea glehnii, Rhaphidophora decursiva , Saussurea medusa, Strychnos axillaris, Styrax japonica, Symplocos glomerata, Symplocos glomerata King, Symplocos setchuensis, Thuja plicata, Tinospora sinensis , Urtica dioica, Xanthium strumarium, Zanthoxylum ailanthoides and Zanthoxylum kellermanii.

Structure

MOL SDF PDB SMILES InChI

 
  Mrv0541 02241220482D          
 
 39 43  0  0  1  0            999 V2000
   19.0537   -9.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0537  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7549  -10.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4561  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4561   -9.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7549   -8.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9289  -12.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9289  -13.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6713  -13.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3725  -13.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3725  -12.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6713  -12.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4349  -10.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7750   -9.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0737  -10.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1462  -11.2570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3212  -11.2570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0737  -12.0407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7338  -12.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4349  -12.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0125  -11.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4963  -11.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2276  -12.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2276  -13.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1986   -8.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1986  -10.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8999  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5264  -12.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5132  -14.1031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8087  -13.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0942  -14.1087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0941  -14.9337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7986  -15.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5131  -14.9281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3687  -13.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7984  -16.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736  -15.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2374  -15.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6634  -14.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 17  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
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 13  2  1  1  0  0  0
  8  9  1  0  0  0  0
 16 21  1  1  0  0  0
  9 10  2  0  0  0  0
 17 22  1  1  0  0  0
 18 11  1  1  0  0  0
 10 11  1  0  0  0  0
  7 23  1  0  0  0  0
 11 12  2  0  0  0  0
  8 24  1  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
  5 25  1  0  0  0  0
  1  2  2  0  0  0  0
  4 26  1  0  0  0  0
 16 13  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 23 28  1  0  0  0  0
 29 24  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  1  0  0  0
 33 36  1  1  0  0  0
 32 37  1  6  0  0  0
 34 38  1  6  0  0  0
 35 39  1  0  0  0  0
M  END

 
  Mrv0541 02241220482D          
 
 39 43  0  0  1  0            999 V2000
   19.0537   -9.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0537  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7549  -10.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4561  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4561   -9.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7549   -8.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9289  -12.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9289  -13.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6713  -13.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3725  -13.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3725  -12.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6713  -12.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4349  -10.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7750   -9.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0737  -10.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1462  -11.2570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3212  -11.2570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0737  -12.0407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7338  -12.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4349  -12.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0125  -11.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4963  -11.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2276  -12.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2276  -13.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1986   -8.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1986  -10.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8999  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5264  -12.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5132  -14.1031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8087  -13.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0942  -14.1087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0941  -14.9337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7986  -15.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5131  -14.9281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3687  -13.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7984  -16.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736  -15.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2374  -15.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6634  -14.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 17  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
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 13  2  1  1  0  0  0
  8  9  1  0  0  0  0
 16 21  1  1  0  0  0
  9 10  2  0  0  0  0
 17 22  1  1  0  0  0
 18 11  1  1  0  0  0
 10 11  1  0  0  0  0
  7 23  1  0  0  0  0
 11 12  2  0  0  0  0
  8 24  1  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
  5 25  1  0  0  0  0
  1  2  2  0  0  0  0
  4 26  1  0  0  0  0
 16 13  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 23 28  1  0  0  0  0
 29 24  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  1  0  0  0
 33 36  1  1  0  0  0
 32 37  1  6  0  0  0
 34 38  1  6  0  0  0
 35 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CO[C@@H](C3=CC=C(O)C(OC)=C3)[C@]1([H])CO[C@H]2C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1

> <INCHI_KEY>
QLJNETOQFQXTLI-JKUDBEEXSA-N

> <FORMULA>
C26H32O11

> <MOLECULAR_WEIGHT>
520.5257

> <EXACT_MASS>
520.194461866

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.26248130093377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.009691453999999891

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202015174201058

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908521419511155

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
156.53

> <JCHEM_REFRACTIVITY>
127.24459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      35.567 -17.163   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.567 -18.703   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.876 -19.473   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.185 -18.703   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.185 -17.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.876 -16.393   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.867 -23.246   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.867 -24.786   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.253 -25.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.562 -24.786   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.562 -23.246   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.253 -22.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.412 -19.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      33.180 -18.626   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      31.871 -19.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.873 -21.013   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.333 -21.013   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.871 -22.476   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      33.103 -23.400   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      34.412 -22.476   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      35.490 -21.013   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      30.793 -21.013   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      26.558 -22.476   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      26.558 -25.556   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      39.571 -16.393   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      39.571 -19.473   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      40.880 -18.703   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.249 -23.246   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.225 -26.326   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      23.910 -25.566   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      22.576 -26.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.576 -27.876   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.891 -28.636   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.224 -27.866   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.222 -25.554   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      23.890 -30.175   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      21.231 -28.653   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      26.576 -28.647   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      19.905 -26.314   0.000  0.00  0.00           O+0
CONECT    1    6    2                                                       
CONECT    2    3   13    1                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    1                                                       
CONECT    7    8   23   12                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   18   10   12                                                  
CONECT   12   11    7                                                       
CONECT   13    2   16   14                                                  
CONECT   14   15   13                                                       
CONECT   15   14   17                                                       
CONECT   16   17   20   21   13                                             
CONECT   17   15   16   18   22                                             
CONECT   18   17   19   11                                                  
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23    7   28                                                       
CONECT   24    8   29                                                       
CONECT   25    5                                                            
CONECT   26    4   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   24   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   29   38                                                  
CONECT   35   31   39                                                       
CONECT   36   33                                                            
CONECT   37   32                                                            
CONECT   38   34                                                            
CONECT   39   35                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₁₁

Average Mass

520.5257 Da

Monoisotopic Mass

520.19446 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

81446-29-9

SMILES

[H][C@@]12CO[C@@H](C3=CC=C(O)C(OC)=C3)[C@]1([H])CO[C@H]2C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1

InChI Key

QLJNETOQFQXTLI-JKUDBEEXSA-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
Acer truncatum	LOTUS Database	35616633
Achillea alexandri-regis Bornm.& Rudski	Plant	KNApSAcK
Anemone cernua	LOTUS Database	35616633
Anemone chinensis	LOTUS Database	35616633
Angelica furcijuga KITAGAWA	Plant	KNApSAcK
Arctium lappa	FooDB	KNAPSACK
Aristolochia elegans	Plant	KNApSAcK
Baccharis dracunculifolia	Plant	KNApSAcK
Balanophora abbreviata B1	Plant	KNApSAcK
Balanophora fungosa	LOTUS Database	35616633
Balanophora harlandii	LOTUS Database	35616633
Balanophora japonica	Plant	KNApSAcK
Balanophora laxiflora	LOTUS Database	35616633
Berberis koreana	LOTUS Database	35616633
Brassica fruticulosa	LOTUS Database	35616633
Brucea javanica	LOTUS Database	35616633
Clematis hexapetala	LOTUS Database	35616633
Colocasia antiquorum	LOTUS Database	35616633
Cucumis sativus	LOTUS Database	35616633
Daphne feddei	Plant	KNApSAcK
Daphne pseudomezereum	Plant	KNApSAcK
Daphne tangutica	Plant	KNApSAcK
Dendrobium loddigesii	LOTUS Database	35616633
Festuca argentina	LOTUS Database	35616633
Forsythia intermedia	LOTUS Database	35616633
Forsythia suspensa	LOTUS Database	35616633
Gentiana lutea	LOTUS Database	35616633
Gymnadenia conopsea	LOTUS Database	35616633
Gymnadenia conopsea R.BR.	Plant	KNApSAcK
Henriettea fascicularis	Plant	KNApSAcK
Hernandia ovigera	LOTUS Database	35616633
Ipomoea nil	LOTUS Database	35616633
Linum usitatissimum	FooDB	KNAPSACK
Lonicera insularis	LOTUS Database	35616633
Machilus robusta	LOTUS Database	35616633
Magnolia coco	LOTUS Database	35616633
Morinda citrifolia	Plant	KNApSAcK
Pedicularis densispica	LOTUS Database	35616633
Picea glehnii	LOTUS Database	35616633
Rhaphidophora decursiva	Plant	KNApSAcK
Saussurea medusa	Plant	KNApSAcK
Strychnos axillaris	Plant	KNApSAcK
Styrax japonica	Plant	KNApSAcK
Symplocos glomerata	LOTUS Database	35616633
Symplocos glomerata King	Plant	KNApSAcK
Symplocos setchuensis	LOTUS Database	35616633
Thuja plicata	Plant	KNApSAcK
Tinospora sinensis	Plant	KNApSAcK
Urtica dioica	LOTUS Database	35616633
Xanthium strumarium	LOTUS Database	35616633
Zanthoxylum ailanthoides	LOTUS Database	35616633
Zanthoxylum kellermanii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
Furofuran lignan skeleton
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Methoxybenzene
Furofuran
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Dialkyl ether
Ether
Acetal
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glycoside (CHEBI:81162 )
lignan (CHEBI:81162 )
Lignan glycosides (C17529 )

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	0.93	ALOGPS
logP	0.0097	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	127.24 m³·mol⁻¹	ChemAxon
Polarizability	53.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

FDB001440

KNApSAcK ID

C00031451

Chemspider ID

Not Available

KEGG Compound ID

C17529

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pinoresinol

METLIN ID

Not Available

PubChem Compound

11168362

PDB ID

Not Available

ChEBI ID

81162

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Pinoresinol (NP0045561)

MOL for NP0045561 ((-)-Pinoresinol)

3D MOL for NP0045561 ((-)-Pinoresinol)

3D SDF for NP0045561 ((-)-Pinoresinol)

3D-SDF for NP0045561 ((-)-Pinoresinol)

PDB for NP0045561 ((-)-Pinoresinol)

3D PDB for NP0045561 ((-)-Pinoresinol)

SMILES for NP0045561 ((-)-Pinoresinol)

INCHI for NP0045561 ((-)-Pinoresinol)

Structure for NP0045561 ((-)-Pinoresinol)

3D Structure for NP0045561 ((-)-Pinoresinol)