NP-MRD: Showing NP-Card for (3s,4s)-4-(3-methoxy-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one (NP0304361)

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Record Information

Version

2.0

Created at

2022-09-10 19:23:57 UTC

Updated at

2022-09-10 19:23:57 UTC

NP-MRD ID

NP0304361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4s)-4-(3-methoxy-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

Description

(3S,4S)-4-(3-methoxy-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. (3s,4s)-4-(3-methoxy-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one is found in Trachelospermum asiaticum. Based on a literature review very few articles have been published on (3S,4S)-4-(3-methoxy-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102221232D          

 47 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309102221232D          

 47 51  0  0  1  0            999 V2000
    7.0380    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5620   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3467   -1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -2.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -1.9072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4425   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -1.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -0.0805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5302    0.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    1.2785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9718    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    2.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    1.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4026    2.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    0.9814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8236    1.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    0.1744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4806   -0.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    0.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    0.6402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1814    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    0.6402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6104    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248    0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -0.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6104   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -0.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1814   -1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7525   -0.5973    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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  6  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 13 32  1  0  0  0  0
  5 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0304361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C[C@H]2[C@H](COC2=O)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O16/c1-41-19-8-13(3-5-17(19)44-30-27(38)25(36)23(34)21(10-32)46-30)7-15-16(12-43-29(15)40)14-4-6-18(20(9-14)42-2)45-31-28(39)26(37)24(35)22(11-33)47-31/h3-6,8-9,15-16,21-28,30-39H,7,10-12H2,1-2H3/t15-,16+,21+,22+,23+,24+,25-,26-,27+,28+,30+,31-/m0/s1

> <INCHI_KEY>
MWMCCQMVGUUKLJ-MRMIBTFWSA-N

> <FORMULA>
C31H40O16

> <MOLECULAR_WEIGHT>
668.645

> <EXACT_MASS>
668.231635208

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.10544483674181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-4-(3-methoxy-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <JCHEM_LOGP>
-1.6889223406666658

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421199260847505

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.898984904094725

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
243.51999999999995

> <JCHEM_REFRACTIVITY>
155.32220000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-4-(3-methoxy-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      13.138   4.275   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.804   3.505   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.804   1.965   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.470   1.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.470  -0.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.137  -1.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.137  -2.655   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.382  -3.560   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.847  -3.084   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.907  -5.025   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.367  -5.025   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.891  -3.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.426  -3.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.282  -4.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.817  -3.639   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.497  -2.133   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.032  -1.657   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.712  -0.150   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.856   0.880   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.536   2.387   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.681   3.417   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.361   4.923   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.072   2.862   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.751   4.369   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.073   1.832   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.537   2.308   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.247   0.326   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.897  -0.705   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.641  -1.102   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.321   0.404   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.466   1.435   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.106  -1.578   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.804  -1.115   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.138  -0.345   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.138   1.195   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.471   1.965   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.805   1.195   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.139   1.965   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.472   1.195   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.806   1.965   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      21.140   1.195   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.472  -0.345   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      19.806  -1.115   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.139  -1.115   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.139  -2.655   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      15.805  -0.345   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.471  -1.115   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   16   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   13                                                       
CONECT   33    5   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    3   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   37   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₁₆

Average Mass

668.6450 Da

Monoisotopic Mass

668.23164 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C[C@H]2[C@H](COC2=O)C2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C31H40O16/c1-41-19-8-13(3-5-17(19)44-30-27(38)25(36)23(34)21(10-32)46-30)7-15-16(12-43-29(15)40)14-4-6-18(20(9-14)42-2)45-31-28(39)26(37)24(35)22(11-33)47-31/h3-6,8-9,15-16,21-28,30-39H,7,10-12H2,1-2H3/t15-,16+,21+,22+,23+,24+,25-,26-,27+,28+,30+,31-/m0/s1

InChI Key

MWMCCQMVGUUKLJ-MRMIBTFWSA-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
Trachelospermum asiaticum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Gamma butyrolactone
Monosaccharide
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
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	-1.7	ChemAxon
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	155.32 m³·mol⁻¹	ChemAxon
Polarizability	66.11 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

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

163034716

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4s)-4-(3-methoxy-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one (NP0304361)

MOL for NP0304361 ((3s,4s)-4-(3-methoxy-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

3D MOL for NP0304361 ((3s,4s)-4-(3-methoxy-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

3D SDF for NP0304361 ((3s,4s)-4-(3-methoxy-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

3D-SDF for NP0304361 ((3s,4s)-4-(3-methoxy-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

PDB for NP0304361 ((3s,4s)-4-(3-methoxy-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

3D PDB for NP0304361 ((3s,4s)-4-(3-methoxy-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

SMILES for NP0304361 ((3s,4s)-4-(3-methoxy-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

INCHI for NP0304361 ((3s,4s)-4-(3-methoxy-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

Structure for NP0304361 ((3s,4s)-4-(3-methoxy-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

3D Structure for NP0304361 ((3s,4s)-4-(3-methoxy-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)