NP-MRD: Showing NP-Card for (3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate (NP0274592)

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Record Information

Version

2.0

Created at

2022-09-08 22:02:19 UTC

Updated at

2022-09-08 22:02:20 UTC

NP-MRD ID

NP0274592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate

Description

(3,4,5-Trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate 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. (3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate is found in Lactuca sibirica. They include 1-aryltetralin lactones (3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171509312D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004171509312D          

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   -0.8543   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -4.0609    0.0000 O   0  0  0  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
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 O   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
    4.4527   -1.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    0.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539    1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7030    3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5100    3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0620    3.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216   -2.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -3.6193    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.8102    0.0000 C   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
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
 17 40  1  0  0  0  0
 10 40  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  2  0  0  0  0
 41 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0274592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1OC(O)C2C(OC(OC3OC(COC(=O)CC4=CC=C(O)C=C4)C(O)C(O)C3O)C12)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H38O15/c1-43-21-12-16(5-9-19(21)36)30-25-26(31(47-32(25)42)17-6-10-20(37)22(13-17)44-2)33(48-30)49-34-29(41)28(40)27(39)23(46-34)14-45-24(38)11-15-3-7-18(35)8-4-15/h3-10,12-13,23,25-37,39-42H,11,14H2,1-2H3

> <INCHI_KEY>
CYPVRBWGMJPESR-UHFFFAOYSA-N

> <FORMULA>
C34H38O15

> <MOLECULAR_WEIGHT>
686.663

> <EXACT_MASS>
686.221070524

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.14554177453068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.960719308666665

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.778394355262177

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.24712693664116

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649087389731725

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
165.01399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.071  -6.756   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.595  -5.291   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.088  -4.971   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.388  -3.507   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.894  -3.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.924  -4.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.449  -5.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.942  -6.116   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.466  -7.580   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.894   2.235   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.834   0.294   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.775  -3.186   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.281  -3.507   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.312  -2.362   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.818  -2.682   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.849  -1.538   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.373  -0.073   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.403   1.071   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.909   0.751   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.927   2.536   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.958   3.680   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.482   5.145   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.512   6.289   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.019   5.969   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.049   7.114   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.495   4.505   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.464   3.360   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.294  -4.147   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.800  -4.467   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.264  -5.291   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.739  -6.756   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.757  -4.971   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.727  -6.116   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.775   2.235   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.281   2.555   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.757   4.019   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.727   5.164   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.203   6.629   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.220   4.844   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.190   5.988   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.684   5.668   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.744   3.379   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   40                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   40                                                  
CONECT   15   14   16   41                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   21   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   19   39                                                  
CONECT   39   38                                                            
CONECT   40   17   10   14                                                  
CONECT   41   15   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   41                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
(3,4,5-Trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetic acid	Generator

Chemical Formula

C₃₄H₃₈O₁₅

Average Mass

686.6630 Da

Monoisotopic Mass

686.22107 Da

IUPAC Name

(3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate

Traditional Name

(3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1OC(O)C2C(OC(OC3OC(COC(=O)CC4=CC=C(O)C=C4)C(O)C(O)C3O)C12)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C34H38O15/c1-43-21-12-16(5-9-19(21)36)30-25-26(31(47-32(25)42)17-6-10-20(37)22(13-17)44-2)33(48-30)49-34-29(41)28(40)27(39)23(46-34)14-45-24(38)11-15-3-7-18(35)8-4-15/h3-10,12-13,23,25-37,39-42H,11,14H2,1-2H3

InChI Key

CYPVRBWGMJPESR-UHFFFAOYSA-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
Lactuca sibirica	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
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Anisole
Methoxybenzene
Phenoxy compound
Furofuran
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Polyol
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organoheterocyclic compound
Acetal
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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
logP	2.05	ALOGPS
logP	1.96	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.25	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	165.01 m³·mol⁻¹	ChemAxon
Polarizability	68.15 Å³	ChemAxon
Number of Rings	6	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate (NP0274592)

MOL for NP0274592 ((3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate)

3D MOL for NP0274592 ((3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate)

3D SDF for NP0274592 ((3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate)

3D-SDF for NP0274592 ((3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate)

PDB for NP0274592 ((3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate)

3D PDB for NP0274592 ((3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate)

SMILES for NP0274592 ((3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate)

INCHI for NP0274592 ((3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate)

Structure for NP0274592 ((3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate)

3D Structure for NP0274592 ((3,4,5-trihydroxy-6-{[4-hydroxy-3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate)