NP-MRD: Showing NP-Card for Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside (NP0336339)

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Record Information

Version

2.0

Created at

2024-09-11 05:47:37 UTC

Updated at

2024-09-11 05:47:38 UTC

NP-MRD ID

NP0336339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside

Description

Based on a literature review very few articles have been published on Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308192D          

 78 85  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 05262308192D          

 78 85  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0336339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C49H58O29/c1-68-23-10-17(2-8-21(23)55)3-9-29(57)75-44-36(63)32(59)26(14-51)72-48(44)78-45-37(64)33(60)27(15-52)73-49(45)77-43-34(61)30-22(56)11-20(12-24(30)70-41(43)18-4-6-19(54)7-5-18)69-46-40(67)38(65)42(28(16-53)74-46)76-47-39(66)35(62)31(58)25(13-50)71-47/h2-12,25-28,31-33,35-40,42,44-56,58-60,62-67H,13-16H2,1H3/b9-3+

> <INCHI_KEY>
KFEVJAZSURUKLX-YCRREMRBNA-N

> <FORMULA>
C49H58O29

> <MOLECULAR_WEIGHT>
1110.974

> <EXACT_MASS>
1110.306375848

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
106.26643916451822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.0783552283333315

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.536773341908473

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.082633150280226

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858127002218333

> <JCHEM_POLAR_SURFACE_AREA>
459.35000000000025

> <JCHEM_REFRACTIVITY>
252.2774000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
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HETATM    2  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   68                                                            
CONECT    2    8   17                                                       
CONECT    3    9   17                                                       
CONECT    4    6   18                                                       
CONECT    5    7   18                                                       
CONECT    6    4   19                                                       
CONECT    7    5   19                                                       
CONECT    8    2   21                                                       
CONECT    9    3   29                                                       
CONECT   10   17   23                                                       
CONECT   11   20   22                                                       
CONECT   12   20   24                                                       
CONECT   13   25   50                                                       
CONECT   14   26   51                                                       
CONECT   15   27   52                                                       
CONECT   16   28   53                                                       
CONECT   17    2    3   10                                                  
CONECT   18    4    5   41                                                  
CONECT   19    6    7   54                                                  
CONECT   20   11   12   69                                                  
CONECT   21    8   23   55                                                  
CONECT   22   11   30   56                                                  
CONECT   23   10   21   68                                                  
CONECT   24   12   30   70                                                  
CONECT   25   13   31   71                                                  
CONECT   26   14   32   72                                                  
CONECT   27   15   33   73                                                  
CONECT   28   16   42   74                                                  
CONECT   29    9   57   75                                                  
CONECT   30   22   24   34                                                  
CONECT   31   25   35   58                                                  
CONECT   32   26   36   59                                                  
CONECT   33   27   37   60                                                  
CONECT   34   30   43   61                                                  
CONECT   35   31   39   62                                                  
CONECT   36   32   44   63                                                  
CONECT   37   33   45   64                                                  
CONECT   38   40   42   65                                                  
CONECT   39   35   47   66                                                  
CONECT   40   38   46   67                                                  
CONECT   41   18   43   70                                                  
CONECT   42   28   38   76                                                  
CONECT   43   34   41   77                                                  
CONECT   44   36   48   75                                                  
CONECT   45   37   49   78                                                  
CONECT   46   40   69   74                                                  
CONECT   47   39   71   76                                                  
CONECT   48   44   72   78                                                  
CONECT   49   45   73   77                                                  
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   19                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   29                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
CONECT   64   37                                                            
CONECT   65   38                                                            
CONECT   66   39                                                            
CONECT   67   40                                                            
CONECT   68    1   23                                                       
CONECT   69   20   46                                                       
CONECT   70   24   41                                                       
CONECT   71   25   47                                                       
CONECT   72   26   48                                                       
CONECT   73   27   49                                                       
CONECT   74   28   46                                                       
CONECT   75   29   44                                                       
CONECT   76   42   47                                                       
CONECT   77   43   49                                                       
CONECT   78   45   48                                                       
MASTER        0    0    0    0    0    0    0    0   78    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₅₈O₂₉

Average Mass

1110.9740 Da

Monoisotopic Mass

1110.30638 Da

IUPAC Name

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

Traditional Name

2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1

InChI Identifier

InChI=1/C49H58O29/c1-68-23-10-17(2-8-21(23)55)3-9-29(57)75-44-36(63)32(59)26(14-51)72-48(44)78-45-37(64)33(60)27(15-52)73-49(45)77-43-34(61)30-22(56)11-20(12-24(30)70-41(43)18-4-6-19(54)7-5-18)69-46-40(67)38(65)42(28(16-53)74-46)76-47-39(66)35(62)31(58)25(13-50)71-47/h2-12,25-28,31-33,35-40,42,44-56,58-60,62-67H,13-16H2,1H3/b9-3+

InChI Key

KFEVJAZSURUKLX-YCRREMRBNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-3.1	ChemAxon
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	459.35 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	252.28 m³·mol⁻¹	ChemAxon
Polarizability	106.27 Å³	ChemAxon
Number of Rings	8	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

Not Available

Showing NP-Card for Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside (NP0336339)

MOL for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside)

3D MOL for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside)

3D SDF for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside)

3D-SDF for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside)

PDB for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside)

3D PDB for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside)

SMILES for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside)

INCHI for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside)

Structure for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside)

3D Structure for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside)