NP-MRD: Showing NP-Card for (4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0151989)

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Record Information

Version

2.0

Created at

2022-09-02 08:23:20 UTC

Updated at

2022-09-02 08:23:20 UTC

NP-MRD ID

NP0151989

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

(4,5-Dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 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. (4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Brucea javanica. Based on a literature review very few articles have been published on (4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022210232D          

 50 53  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   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


  Mrv1652309022210232D          

 50 53  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    3.5724   -3.7125    0.0000 C   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
    2.1434   -3.7125    0.0000 C   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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
  6  5  1  4  0  0  0
  6  7  2  0  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 34  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  2  0  0  0  0
 38 46  1  0  0  0  0
  5 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0151989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(OC3=C(OC)C=C(CO)C=C3OC)C(O)C(O)C2OC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H38O15/c1-43-24-13-19(5-9-22(24)37)7-11-29(39)47-18-28-34(49-30(40)12-8-20-6-10-23(38)25(14-20)44-2)31(41)32(42)35(48-28)50-33-26(45-3)15-21(17-36)16-27(33)46-4/h5-16,28,31-32,34-38,41-42H,17-18H2,1-4H3

> <INCHI_KEY>
FMKSNGNXTPMPQE-UHFFFAOYSA-N

> <FORMULA>
C35H38O15

> <MOLECULAR_WEIGHT>
698.674

> <EXACT_MASS>
698.221070524

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
70.50768359739907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.4642283636666673

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.166149554423727

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.565846675077815

> <JCHEM_PKA_STRONGEST_BASIC>
-2.856004106935899

> <JCHEM_POLAR_SURFACE_AREA>
209.12999999999997

> <JCHEM_REFRACTIVITY>
175.94919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.006  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   14   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   12   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   38                                                       
CONECT   47    5   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    3   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
(4,5-Dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₅H₃₈O₁₅

Average Mass

698.6740 Da

Monoisotopic Mass

698.22107 Da

IUPAC Name

(4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(OC3=C(OC)C=C(CO)C=C3OC)C(O)C(O)C2OC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C35H38O15/c1-43-24-13-19(5-9-22(24)37)7-11-29(39)47-18-28-34(49-30(40)12-8-20-6-10-23(38)25(14-20)44-2)31(41)32(42)35(48-28)50-33-26(45-3)15-21(17-36)16-27(33)46-4/h5-16,28,31-32,34-38,41-42H,17-18H2,1-4H3

InChI Key

FMKSNGNXTPMPQE-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
Brucea javanica	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
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Anisole
Benzyl alcohol
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Ether
Alcohol
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxide
Aromatic 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	2.98	ALOGPS
logP	3.46	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.57	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	209.13 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	175.95 m³·mol⁻¹	ChemAxon
Polarizability	70.51 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

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

162899562

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-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0151989)

MOL for NP0151989 ((4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0151989 ((4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0151989 ((4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0151989 ((4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0151989 ((4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0151989 ((4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0151989 ((4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0151989 ((4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0151989 ((4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0151989 ((4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)