NP-MRD: Showing NP-Card for 4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0248898)

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Record Information

Version

2.0

Created at

2022-09-07 11:18:56 UTC

Updated at

2022-09-07 11:18:56 UTC

NP-MRD ID

NP0248898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

Description

4,5-Dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate is found in Aloe ferox. 4,5-Dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191523472D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004191523472D          

 50 54  0  0  0  0            999 V2000
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    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 26 49  2  0  0  0  0
  9 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CC1=CC(=O)C2=C(C)C=C(OC3OC(CO)C(O)C(O)C3O)C(C3OC(CO)C(O)C(O)C3OC(=O)C=CC3=CC=C(O)C=C3)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H38O16/c1-14-9-20(48-34-30(45)28(43)26(41)22(13-36)49-34)25(31-24(14)19(39)11-18(46-31)10-15(2)37)32-33(29(44)27(42)21(12-35)47-32)50-23(40)8-5-16-3-6-17(38)7-4-16/h3-9,11,21-22,26-30,32-36,38,41-45H,10,12-13H2,1-2H3

> <INCHI_KEY>
DHSFJZHHJGPZGG-UHFFFAOYSA-N

> <FORMULA>
C34H38O16

> <MOLECULAR_WEIGHT>
702.662

> <EXACT_MASS>
702.215985144

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.520678537316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-0.5258406523333321

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.089647267642354

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397696738920299

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791932601966593

> <JCHEM_POLAR_SURFACE_AREA>
259.19999999999993

> <JCHEM_REFRACTIVITY>
170.5271

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   49                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   13   27   49                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
CONECT   49   26    9   50                                                  
CONECT   50   49    5                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₄H₃₈O₁₆

Average Mass

702.6620 Da

Monoisotopic Mass

702.21599 Da

IUPAC Name

4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)CC1=CC(=O)C2=C(C)C=C(OC3OC(CO)C(O)C(O)C3O)C(C3OC(CO)C(O)C(O)C3OC(=O)C=CC3=CC=C(O)C=C3)=C2O1

InChI Identifier

InChI=1S/C34H38O16/c1-14-9-20(48-34-30(45)28(43)26(41)22(13-36)49-34)25(31-24(14)19(39)11-18(46-31)10-15(2)37)32-33(29(44)27(42)21(12-35)47-32)50-23(40)8-5-16-3-6-17(38)7-4-16/h3-9,11,21-22,26-30,32-36,38,41-45H,10,12-13H2,1-2H3

InChI Key

DHSFJZHHJGPZGG-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
Aloe ferox	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	0.43	ALOGPS
logP	-0.53	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	170.53 m³·mol⁻¹	ChemAxon
Polarizability	68.52 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

73157756

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0248898)

MOL for NP0248898 (4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0248898 (4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0248898 (4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0248898 (4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0248898 (4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0248898 (4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0248898 (4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0248898 (4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0248898 (4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0248898 (4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)