NP-MRD: Showing NP-Card for Kaempferol 3-O-sophoroside 7-O-glucuronide (NP0047228)

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Record Information

Version

2.0

Created at

2022-03-17 20:36:42 UTC

Updated at

2022-03-17 20:36:42 UTC

NP-MRD ID

NP0047228

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kaempferol 3-O-sophoroside 7-O-glucuronide

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241220372D          

 55 60  0  0  0  0            999 V2000
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    0.3768   -0.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -1.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768    0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2623   -1.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5479   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5479    0.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8334   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2623   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 26 39  1  1  0  0  0
 25 27  1  6  0  0  0
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 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  6  0  0  0
 33 42  1  1  0  0  0
 42 43  1  0  0  0  0
 49 20  1  1  0  0  0
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 47 48  1  0  0  0  0
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 46 52  1  6  0  0  0
 45 53  1  1  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END


  Mrv0541 02241220372D          

 55 60  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9782    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6926    2.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.9782    1.2836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 33 42  1  1  0  0  0
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 49 20  1  1  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  6  0  0  0
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 46 52  1  6  0  0  0
 45 53  1  1  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=C(C(O)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O22/c34-7-14-17(38)20(41)24(45)32(51-14)55-29-22(43)18(39)15(8-35)52-33(29)53-27-19(40)16-12(37)5-11(6-13(16)50-26(27)9-1-3-10(36)4-2-9)49-31-25(46)21(42)23(44)28(54-31)30(47)48/h1-6,14-15,17-18,20-25,28-29,31-39,41-46H,7-8H2,(H,47,48)/t14-,15-,17-,18-,20+,21+,22+,23+,24-,25-,28+,29-,31-,32+,33+/m1/s1

> <INCHI_KEY>
BMGVSLWMOUPXTF-MYTTYURUSA-N

> <FORMULA>
C33H38O22

> <MOLECULAR_WEIGHT>
786.6416

> <EXACT_MASS>
786.1854729

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
72.7390706107505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-3.559899175333332

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.102039733097001

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7195925726322354

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778068572

> <JCHEM_POLAR_SURFACE_AREA>
361.74

> <JCHEM_REFRACTIVITY>
171.71970000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.351  -0.976   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.853  -1.333   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.795  -0.214   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.235   1.262   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.733   1.618   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.791   0.500   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.173   3.094   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.177   2.381   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.703  -0.571   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.413  -2.809   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.085  -3.166   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.290   0.086   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.290  -1.454   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.956  -2.224   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.623  -1.454   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.623   0.086   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.956   0.856   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.289  -2.224   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.956  -3.764   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.624  -2.224   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.624  -3.764   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -18.626   5.476   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -19.960   4.706   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -19.960   3.166   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -18.626   2.396   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.292   3.166   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.292   4.706   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -15.959   2.396   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -18.626   0.856   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -21.293   2.396   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -21.293   5.476   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -22.627   4.706   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -21.293   7.016   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   38                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20    2   49                                                       
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   21   25   39                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31                                                       
CONECT   31   30                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38    9   37                                                       
CONECT   39   26   36                                                       
CONECT   40   35                                                            
CONECT   41   34                                                            
CONECT   42   33   43                                                       
CONECT   43   42                                                            
CONECT   44   45   49                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   20   44   48                                                  
CONECT   50   48                                                            
CONECT   51   47                                                            
CONECT   52   46                                                            
CONECT   53   45   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈O₂₂

Average Mass

786.6416 Da

Monoisotopic Mass

786.18547 Da

IUPAC Name

(2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=C(C(O)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C33H38O22/c34-7-14-17(38)20(41)24(45)32(51-14)55-29-22(43)18(39)15(8-35)52-33(29)53-27-19(40)16-12(37)5-11(6-13(16)50-26(27)9-1-3-10(36)4-2-9)49-31-25(46)21(42)23(44)28(54-31)30(47)48/h1-6,14-15,17-18,20-25,28-29,31-39,41-46H,7-8H2,(H,47,48)/t14-,15-,17-,18-,20+,21+,22+,23+,24-,25-,28+,29-,31-,32+,33+/m1/s1

InChI Key

BMGVSLWMOUPXTF-MYTTYURUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium cepa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Pyranone
Phenol
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Oxane
Monocyclic benzene moiety
Hydroxy acid
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Acetal
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organic oxide
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	-0.92	ALOGPS
logP	-3.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	361.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.72 m³·mol⁻¹	ChemAxon
Polarizability	72.74 Å³	ChemAxon
Number of Rings	6	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

FDB007890

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

101920703

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kaempferol 3-O-sophoroside 7-O-glucuronide (NP0047228)

MOL for NP0047228 (Kaempferol 3-O-sophoroside 7-O-glucuronide)

3D MOL for NP0047228 (Kaempferol 3-O-sophoroside 7-O-glucuronide)

3D SDF for NP0047228 (Kaempferol 3-O-sophoroside 7-O-glucuronide)

3D-SDF for NP0047228 (Kaempferol 3-O-sophoroside 7-O-glucuronide)

PDB for NP0047228 (Kaempferol 3-O-sophoroside 7-O-glucuronide)

3D PDB for NP0047228 (Kaempferol 3-O-sophoroside 7-O-glucuronide)

SMILES for NP0047228 (Kaempferol 3-O-sophoroside 7-O-glucuronide)

INCHI for NP0047228 (Kaempferol 3-O-sophoroside 7-O-glucuronide)

Structure for NP0047228 (Kaempferol 3-O-sophoroside 7-O-glucuronide)

3D Structure for NP0047228 (Kaempferol 3-O-sophoroside 7-O-glucuronide)