NP-MRD: Showing NP-Card for {6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0329741)

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Record Information

Version

1.0

Created at

2022-09-12 14:24:59 UTC

Updated at

2022-09-12 14:25:00 UTC

NP-MRD ID

NP0329741

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Description

{6-[5-(5,7-Dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid 3p-o-p-coumaroyl glycosides. These are flavonoid 3p-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. {6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Eruca vesicaria. {6-[5-(5,7-Dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241500312D          

 70 76  0  0  0  0            999 V2000
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    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 65  2  0  0  0  0
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  3 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END


  Mrv1533004241500312D          

 70 76  0  0  0  0            999 V2000
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 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
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
 35 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 50 57  1  0  0  0  0
 57 58  1  0  0  0  0
 34 58  1  0  0  0  0
 14 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 12 63  1  0  0  0  0
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  5 65  2  0  0  0  0
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  3 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(OC3=CC(=CC=C3OC3OC(CO)C(O)C(O)C3O)C3=C(OC4OC(CO)C(O)C(O)C4O)C(=O)C4=C(O)C=C(O)C=C4O3)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)50)3-6-27(49)63-14-26-32(53)36(57)38(59)43(69-26)66-20-9-16(4-5-19(20)65-42-37(58)34(55)30(51)24(12-45)67-42)40-41(33(54)28-18(48)10-17(47)11-21(28)64-40)70-44-39(60)35(56)31(52)25(13-46)68-44/h3-11,24-26,30-32,34-39,42-48,50-53,55-60H,12-14H2,1-2H3

> <INCHI_KEY>
HYKYULCYPDZJEV-UHFFFAOYSA-N

> <FORMULA>
C44H50O26

> <MOLECULAR_WEIGHT>
994.858

> <EXACT_MASS>
994.25903173

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
94.92477108621193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-2.265988617666666

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.950137882818453

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.374736244435748

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789495662239435

> <JCHEM_POLAR_SURFACE_AREA>
409.6600000000001

> <JCHEM_REFRACTIVITY>
228.03930000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
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HETATM    2  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
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HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
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HETATM   21  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   69                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   65                                                  
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   63                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   59                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34   18   35   58                                                  
CONECT   35   34   36   48                                                  
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                                                            
CONECT   48   35   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   57                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   50   58                                                  
CONECT   58   57   34                                                       
CONECT   59   14   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   12   64                                                  
CONECT   64   63                                                            
CONECT   65    5   66                                                       
CONECT   66   65   67   69                                                  
CONECT   67   66   68                                                       
CONECT   68   67                                                            
CONECT   69   66    3   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  152    0
END

View in JSmol

Synonyms

Value	Source
{6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₄H₅₀O₂₆

Average Mass

994.8580 Da

Monoisotopic Mass

994.25903 Da

IUPAC Name

{6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(OC3=CC(=CC=C3OC3OC(CO)C(O)C(O)C3O)C3=C(OC4OC(CO)C(O)C(O)C4O)C(=O)C4=C(O)C=C(O)C=C4O3)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)50)3-6-27(49)63-14-26-32(53)36(57)38(59)43(69-26)66-20-9-16(4-5-19(20)65-42-37(58)34(55)30(51)24(12-45)67-42)40-41(33(54)28-18(48)10-17(47)11-21(28)64-40)70-44-39(60)35(56)31(52)25(13-46)68-44/h3-11,24-26,30-32,34-39,42-48,50-53,55-60H,12-14H2,1-2H3

InChI Key

HYKYULCYPDZJEV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eruca vesicaria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3p-o-p-coumaroyl glycosides. These are flavonoid 3p-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3p-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3p-o-6-p-coumaroyl-glycoside
Flavonoid-3-o-glycoside
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Chromone
Glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Styrene
Phenol ether
Methoxybenzene
Phenoxy compound
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Pyranone
Oxane
Pyran
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Benzenoid
Enoate ester
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Polyol
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Alcohol
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
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	0.44	ALOGPS
logP	-2.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	409.66 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	228.04 m³·mol⁻¹	ChemAxon
Polarizability	94.92 Å³	ChemAxon
Number of Rings	7	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 {6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0329741)

MOL for NP0329741 ({6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0329741 ({6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0329741 ({6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0329741 ({6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

PDB for NP0329741 ({6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0329741 ({6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0329741 ({6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0329741 ({6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

Structure for NP0329741 ({6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0329741 ({6-[5-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)