NP-MRD: Showing NP-Card for schinlignin B (NP0040033)

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Record Information

Version

2.0

Created at

2021-06-20 22:17:50 UTC

Updated at

2021-06-30 00:13:42 UTC

NP-MRD ID

NP0040033

Secondary Accession Numbers

None

Natural Product Identification

Common Name

schinlignin B

Provided By

JEOL Database JEOL Logo

Description

Schinlignin B belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. schinlignin B is found in Schisandra chinensis. schinlignin B was first documented in 2010 (Xue, Y.-B., et al.). Based on a literature review very few articles have been published on Schinlignin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100173D          

 53 55  0  0  0  0            999 V2000
    1.1808    1.3439   -2.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    2.5164   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    2.7872   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    2.0486    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    2.4244    1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    1.6357    2.9698 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0690    0.2240    2.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -0.4931    2.9067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5292   -1.0161    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -0.8211    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837   -1.3243   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -1.0957   -0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -2.0438   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -2.4476   -2.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -3.7047   -2.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -2.2286   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -2.8590   -1.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -2.8271   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -1.7371    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.4803    3.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0157    0.3653    5.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.8233    3.0394 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8611    4.3137    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    3.9183   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    4.6683   -1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431    0.4470   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    1.4197   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296    1.2584   -3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    1.1701    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    1.8917    3.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.3740    3.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8918   -1.7993   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -3.2719   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -1.8754    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  2  0  0  0  0
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  3 26  2  0  0  0  0
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  8 33  1  1  0  0  0
 22 47  1  6  0  0  0
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 23 50  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
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    1.8984    2.5164   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0690    0.2240    2.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -0.4931    2.9067 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9837   -1.3243   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4617   -1.7371    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6836    1.8233    3.0394 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100173D          

 53 55  0  0  0  0            999 V2000
    1.1808    1.3439   -2.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    2.5164   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8347    1.6357    2.9698 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0690    0.2240    2.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0018    0.5725    5.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -0.6460    5.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    1.0577    5.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    1.9173    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    3.9709    3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    3.0887    3.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    3.1019    4.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    3.8840    3.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    5.1964    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    4.2210   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  6  5  1  0  0  0  0
  3 26  2  0  0  0  0
  7  6  1  0  0  0  0
  6 22  1  0  0  0  0
 22 20  1  0  0  0  0
 20  8  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 26 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4  3  1  0  0  0  0
 14 15  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 25 24  2  0  0  0  0
  3  2  1  0  0  0  0
 19  9  1  0  0  0  0
 26 27  1  0  0  0  0
 24  5  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  2  0  0  0  0
 20 21  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  4 31  1  0  0  0  0
 25 52  1  0  0  0  0
 24 51  1  0  0  0  0
  6 32  1  1  0  0  0
 19 42  1  0  0  0  0
 10 34  1  0  0  0  0
  8 33  1  1  0  0  0
 22 47  1  6  0  0  0
 20 43  1  1  0  0  0
 12 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 27 53  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040033

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])[C@]1([H])O[C@]([H])(C2=C([H])C(O[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-11-12(2)20(14-8-16(23)21(26-5)18(10-14)25-4)27-19(11)13-6-7-15(22)17(9-13)24-3/h6-12,19-20,22-23H,1-5H3/t11-,12+,19-,20+/m1/s1

> <INCHI_KEY>
IEXPORSGDXJAPE-VTLGYEHRSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.433

> <EXACT_MASS>
374.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97575347343918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.7486284886666654

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.171937401459713

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.565838839547924

> <JCHEM_PKA_STRONGEST_BASIC>
-4.024196750561026

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
101.41370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.1808    1.3439   -2.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    2.5164   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    2.7872   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    2.0486    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    2.4244    1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    1.6357    2.9698 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0690    0.2240    2.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -0.4931    2.9067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5292   -1.0161    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -0.8211    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837   -1.3243   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -1.0957   -0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -2.0438   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -2.4476   -2.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -3.7047   -2.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -2.2286   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -2.8590   -1.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -2.8271   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -1.7371    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.4803    3.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0157    0.3653    5.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.8233    3.0394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1104    3.0627    3.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    3.5670    2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    4.3137    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    3.9183   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    4.6683   -1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431    0.4470   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    1.4197   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296    1.2584   -3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    1.1701    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    1.8917    3.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.3740    3.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -0.2760    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -1.5006   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112   -4.4304   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -3.5715   -3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -4.1109   -3.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -3.4302    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -1.7993   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -3.2719   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -1.8754    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991    0.2886    3.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    0.5725    5.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -0.6460    5.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    1.0577    5.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    1.9173    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    3.9709    3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    3.0887    3.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    3.1019    4.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    3.8840    3.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    5.1964    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    4.2210   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
  8  9  1  0
  8  7  1  0
  6  5  1  0
  3 26  2  0
  7  6  1  0
  6 22  1  0
 22 20  1  0
 20  8  1  0
 11 13  2  0
 11 12  1  0
 26 25  1  0
 13 14  1  0
 13 16  1  0
 16 17  1  0
  4  3  1  0
 14 15  1  0
 16 19  2  0
 17 18  1  0
 25 24  2  0
  3  2  1  0
 19  9  1  0
 26 27  1  0
 24  5  1  0
  2  1  1  0
  9 10  2  0
 20 21  1  0
 10 11  1  0
 22 23  1  0
  4 31  1  0
 25 52  1  0
 24 51  1  0
  6 32  1  1
 19 42  1  0
 10 34  1  0
  8 33  1  1
 22 47  1  6
 20 43  1  1
 12 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 27 53  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.181   1.344  -2.224  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.898   2.516  -1.849  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.964   2.787  -0.505  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.360   2.049   0.512  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.501   2.424   1.862  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.835   1.636   2.970  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.069   0.224   2.789  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.182  -0.493   2.907  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.529  -1.016   1.520  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.765  -0.821   0.900  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.984  -1.324  -0.378  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.207  -1.096  -0.952  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.006  -2.044  -1.076  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.399  -2.448  -2.330  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.885  -3.705  -2.761  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.251  -2.229  -0.486  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.218  -2.859  -1.223  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.552  -2.827  -0.729  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.462  -1.737   0.813  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.148   0.480   3.602  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.016   0.365   5.127  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.684   1.823   3.039  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.110   3.063   3.813  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.256   3.567   2.172  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.861   4.314   1.161  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.709   3.918  -0.161  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.311   4.668  -1.135  0.00  0.00           O+0
HETATM   28  H   UNK     0       1.643   0.447  -1.799  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.125   1.420  -1.943  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.230   1.258  -3.314  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.770   1.170   0.282  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.303   1.892   3.928  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.005  -1.374   3.536  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.574  -0.276   1.374  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.147  -1.501  -1.840  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.811  -4.430  -1.944  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.076  -3.571  -3.267  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.586  -4.111  -3.497  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.647  -3.430   0.179  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.892  -1.799  -0.564  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.199  -3.272  -1.491  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.420  -1.875   1.309  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.199   0.289   3.369  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.002   0.573   5.473  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.279  -0.646   5.456  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.696   1.058   5.633  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.095   1.917   2.025  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.809   3.971   3.281  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.199   3.089   3.929  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.658   3.102   4.809  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.380   3.884   3.205  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.446   5.196   1.401  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.076   4.221  -1.971  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3   26    4    2                                                  
CONECT    4    5    3   31                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7   22   32                                             
CONECT    7    8    6                                                       
CONECT    8    9    7   20   33                                             
CONECT    9    8   19   10                                                  
CONECT   10    9   11   34                                                  
CONECT   11   13   12   10                                                  
CONECT   12   11   35                                                       
CONECT   13   11   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   36   37   38                                             
CONECT   16   13   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   39   40   41                                             
CONECT   19   16    9   42                                                  
CONECT   20   22    8   21   43                                             
CONECT   21   20   44   45   46                                             
CONECT   22    6   20   23   47                                             
CONECT   23   22   48   49   50                                             
CONECT   24   25    5   51                                                  
CONECT   25   26   24   52                                                  
CONECT   26    3   25   27                                                  
CONECT   27   26   53                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34   10                                                            
CONECT   35   12                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   27                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

RDKit          3D

53 55  0  0  0  0  0  0  0  0999 V2000
    1.1808    1.3439   -2.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    2.5164   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    2.7872   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    2.0486    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    2.4244    1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    1.6357    2.9698 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0690    0.2240    2.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -0.4931    2.9067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5292   -1.0161    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -0.8211    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837   -1.3243   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -1.0957   -0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -2.0438   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -2.4476   -2.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -3.7047   -2.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -2.2286   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -2.8590   -1.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -2.8271   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -1.7371    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.4803    3.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0157    0.3653    5.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.8233    3.0394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1104    3.0627    3.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    3.5670    2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    4.3137    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    3.9183   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    4.6683   -1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431    0.4470   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    1.4197   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296    1.2584   -3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    1.1701    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    1.8917    3.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.3740    3.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -0.2760    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -1.5006   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112   -4.4304   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -3.5715   -3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -4.1109   -3.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -3.4302    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -1.7993   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -3.2719   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -1.8754    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991    0.2886    3.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    0.5725    5.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -0.6460    5.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    1.0577    5.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    1.9173    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    3.9709    3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    3.0887    3.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    3.1019    4.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    3.8840    3.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    5.1964    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    4.2210   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
  8  9  1  0
  8  7  1  0
  6  5  1  0
  3 26  2  0
  7  6  1  0
  6 22  1  0
 22 20  1  0
 20  8  1  0
 11 13  2  0
 11 12  1  0
 26 25  1  0
 13 14  1  0
 13 16  1  0
 16 17  1  0
  4  3  1  0
 14 15  1  0
 16 19  2  0
 17 18  1  0
 25 24  2  0
  3  2  1  0
 19  9  1  0
 26 27  1  0
 24  5  1  0
  2  1  1  0
  9 10  2  0
 20 21  1  0
 10 11  1  0
 22 23  1  0
  4 31  1  0
 25 52  1  0
 24 51  1  0
  6 32  1  1
 19 42  1  0
 10 34  1  0
  8 33  1  1
 22 47  1  6
 20 43  1  1
 12 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 27 53  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₆

Average Mass

374.4330 Da

Monoisotopic Mass

374.17294 Da

IUPAC Name

5-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol

Traditional Name

5-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])[C@]1([H])O[C@]([H])(C2=C([H])C(O[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H26O6/c1-11-12(2)20(14-8-16(23)21(26-5)18(10-14)25-4)27-19(11)13-6-7-15(22)17(9-13)24-3/h6-12,19-20,22-23H,1-5H3/t11-,12+,19-,20+/m1/s1

InChI Key

IEXPORSGDXJAPE-VTLGYEHRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Schisandra chinensis	JEOL database	Xue, Y.-B., et al, Chem. Pharm. Bull. 58, 1606 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,7'-epoxylignans

Alternative Parents

Substituents

7,7p-epoxylignan
Dibenzylbutane lignan skeleton
O-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxolane
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	3.52	ALOGPS
logP	3.75	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.57	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.41 m³·mol⁻¹	ChemAxon
Polarizability	39.98 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	No	ChemAxon

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49871579

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xue, Y.-B., et al. (2010). Xue, Y.-B., et al, Chem. Pharm. Bull. 58, 1606 (2010). Chem. Pharm. Bull..

Showing NP-Card for schinlignin B (NP0040033)

MOL for NP0040033 (schinlignin B)

3D MOL for NP0040033 (schinlignin B)

3D SDF for NP0040033 (schinlignin B)

3D-SDF for NP0040033 (schinlignin B)

PDB for NP0040033 (schinlignin B)

3D PDB for NP0040033 (schinlignin B)

SMILES for NP0040033 (schinlignin B)

INCHI for NP0040033 (schinlignin B)

Structure for NP0040033 (schinlignin B)

3D Structure for NP0040033 (schinlignin B)