NP-MRD: Showing NP-Card for (1r,2s)-2-{4-[(2s,3r,4s)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol (NP0146257)

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Record Information

Version

2.0

Created at

2022-09-02 01:37:10 UTC

Updated at

2022-09-02 01:37:10 UTC

NP-MRD ID

NP0146257

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s)-2-{4-[(2s,3r,4s)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

Description

2Alpha-[3,5-Dimethoxy-4-[(1S,2R)-1-(hydroxymethyl)-2-hydroxy-2-(3-methoxy-4-hydroxyphenyl)ethoxy]phenyl]-4alpha-(3,5-dimethoxy-4-hydroxybenzoyl)tetrahydrofuran-3beta-methanol 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. (1r,2s)-2-{4-[(2s,3r,4s)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol is found in Senna occidentalis. Based on a literature review very few articles have been published on 2alpha-[3,5-Dimethoxy-4-[(1S,2R)-1-(hydroxymethyl)-2-hydroxy-2-(3-methoxy-4-hydroxyphenyl)ethoxy]phenyl]-4alpha-(3,5-dimethoxy-4-hydroxybenzoyl)tetrahydrofuran-3beta-methanol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022203372D          

 45 48  0  0  1  0            999 V2000
    0.6078    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0367    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1801    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309022203372D          

 45 48  0  0  1  0            999 V2000
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    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -3.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -4.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -5.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -2.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -1.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.8884    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  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 24 34  1  0  0  0  0
 21 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  2  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146257

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)[C@@H](O)[C@H](CO)OC1=C(OC)C=C(C=C1OC)[C@H]1OC[C@H]([C@@H]1CO)C(=O)C1=CC(OC)=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O13/c1-39-22-8-16(6-7-21(22)35)29(37)27(14-34)45-32-25(42-4)11-18(12-26(32)43-5)31-19(13-33)20(15-44-31)28(36)17-9-23(40-2)30(38)24(10-17)41-3/h6-12,19-20,27,29,31,33-35,37-38H,13-15H2,1-5H3/t19-,20+,27-,29+,31+/m0/s1

> <INCHI_KEY>
ZYYQHSFCDFPVRW-AGQTVUPXSA-N

> <FORMULA>
C32H38O13

> <MOLECULAR_WEIGHT>
630.643

> <EXACT_MASS>
630.231241284

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
64.03268024826482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-2-{4-[(2S,3R,4S)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.3279740439999983

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.910923612914186

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6816006871394364

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6466005032265345

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999998

> <JCHEM_REFRACTIVITY>
160.31939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2-{4-[(2S,3R,4S)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       1.134  11.435   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.468  10.665   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.468   9.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.802   8.355   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.802   6.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136   6.045   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.469   6.815   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.469   3.735   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.803   4.505   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.802   3.735   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.802   2.195   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.469   2.195   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.048  -3.330   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.127  -6.041   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.753  -7.448   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.595  -5.880   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.310  -7.126   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.842  -6.965   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.747  -8.211   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.120  -9.617   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.468  -5.558   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.000  -5.397   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.563  -4.312   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.189  -2.905   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.284  -1.659   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.031  -4.473   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.091  -2.854   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.771  -1.348   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.468  -0.115   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.468   1.425   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.134   2.195   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.134   3.735   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.468   6.045   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.134   6.815   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.134   8.355   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.199   9.125   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   39                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   38                                                  
CONECT   18   17   19   35                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   24                                                       
CONECT   35   21   18   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   17   39                                                       
CONECT   39   38   12   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42    5   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
2a-[3,5-Dimethoxy-4-[(1S,2R)-1-(hydroxymethyl)-2-hydroxy-2-(3-methoxy-4-hydroxyphenyl)ethoxy]phenyl]-4a-(3,5-dimethoxy-4-hydroxybenzoyl)tetrahydrofuran-3b-methanol	Generator
2Α-[3,5-dimethoxy-4-[(1S,2R)-1-(hydroxymethyl)-2-hydroxy-2-(3-methoxy-4-hydroxyphenyl)ethoxy]phenyl]-4α-(3,5-dimethoxy-4-hydroxybenzoyl)tetrahydrofuran-3β-methanol	Generator

Chemical Formula

C₃₂H₃₈O₁₃

Average Mass

630.6430 Da

Monoisotopic Mass

630.23124 Da

IUPAC Name

(1R,2S)-2-{4-[(2S,3R,4S)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

Traditional Name

(1R,2S)-2-{4-[(2S,3R,4S)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)[C@@H](O)[C@H](CO)OC1=C(OC)C=C(C=C1OC)[C@H]1OC[C@H]([C@@H]1CO)C(=O)C1=CC(OC)=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C32H38O13/c1-39-22-8-16(6-7-21(22)35)29(37)27(14-34)45-32-25(42-4)11-18(12-26(32)43-5)31-19(13-33)20(15-44-31)28(36)17-9-23(40-2)30(38)24(10-17)41-3/h6-12,19-20,27,29,31,33-35,37-38H,13-15H2,1-5H3/t19-,20+,27-,29+,31+/m0/s1

InChI Key

ZYYQHSFCDFPVRW-AGQTVUPXSA-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
Senna occidentalis	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
Alkyl-phenylketone
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Phenylketone
Benzoyl
Methoxybenzene
Anisole
Aryl alkyl ketone
Aryl ketone
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxolane
Ketone
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Aromatic alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
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	2.26	ALOGPS
logP	1.33	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.68	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.83 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	160.32 m³·mol⁻¹	ChemAxon
Polarizability	64.03 Å³	ChemAxon
Number of Rings	4	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

102052100

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s)-2-{4-[(2s,3r,4s)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol (NP0146257)

MOL for NP0146257 ((1r,2s)-2-{4-[(2s,3r,4s)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

3D MOL for NP0146257 ((1r,2s)-2-{4-[(2s,3r,4s)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

3D SDF for NP0146257 ((1r,2s)-2-{4-[(2s,3r,4s)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

3D-SDF for NP0146257 ((1r,2s)-2-{4-[(2s,3r,4s)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

PDB for NP0146257 ((1r,2s)-2-{4-[(2s,3r,4s)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

3D PDB for NP0146257 ((1r,2s)-2-{4-[(2s,3r,4s)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

SMILES for NP0146257 ((1r,2s)-2-{4-[(2s,3r,4s)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

INCHI for NP0146257 ((1r,2s)-2-{4-[(2s,3r,4s)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

Structure for NP0146257 ((1r,2s)-2-{4-[(2s,3r,4s)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

3D Structure for NP0146257 ((1r,2s)-2-{4-[(2s,3r,4s)-4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)