NP-MRD: Showing NP-Card for Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) (NP0045725)

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Record Information

Version

2.0

Created at

2022-03-17 19:36:25 UTC

Updated at

2022-03-17 19:36:25 UTC

NP-MRD ID

NP0045725

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isovitexin 7-(6'''-(E)-p-coumaroylglucoside)

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10251204452D          

 53 58  0  0  1  0            999 V2000
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M  END


  Mrv0541 10251204452D          

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M  END
> <DATABASE_ID>
NP0045725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O17/c37-13-23-28(42)31(45)33(47)35(51-23)27-22(12-21-26(30(27)44)19(40)11-20(50-21)16-4-8-18(39)9-5-16)52-36-34(48)32(46)29(43)24(53-36)14-49-25(41)10-3-15-1-6-17(38)7-2-15/h1-12,23-24,28-29,31-39,42-48H,13-14H2/b10-3+/t23-,24-,28-,29-,31+,32+,33-,34-,35+,36-/m1/s1

> <INCHI_KEY>
NUFCZKSATPHTRO-RPWCKPLOSA-N

> <FORMULA>
C36H36O17

> <MOLECULAR_WEIGHT>
740.6608

> <EXACT_MASS>
740.195249726

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
72.79751274435048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.4116255316666653

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.729903249685925

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.974733894401921

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491102918134217

> <JCHEM_POLAR_SURFACE_AREA>
282.59

> <JCHEM_REFRACTIVITY>
179.7252

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-OCT-12         0                                  
HETATM    1  C   UNK     0      -1.727  -0.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.046  -1.039   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.452  -1.026   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.778   1.306   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.365  -0.274   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.046  -2.562   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.905  -0.255   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.452  -2.568   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.452   2.097   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.116   2.039   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.685  -1.039   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.365  -3.327   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.727  -3.327   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.905   1.306   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.262  -1.045   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.685  -2.562   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.010  -0.274   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.359  -4.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.269   2.090   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.626  -0.268   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.256  -2.594   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.010  -3.327   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.329  -1.039   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.632   1.313   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.964   2.084   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.964   3.626   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.296   1.319   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.303   4.404   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.628   2.077   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.628   3.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.973   4.384   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.885   3.374   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.120   4.693   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.408   3.374   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.885   6.012   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.173   4.693   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.173   2.055   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.408   6.012   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.120   7.338   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.696   4.687   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.173   7.338   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.885   8.657   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.505   8.657   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.275   9.991   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.816   9.991   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.586   8.657   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.816   7.323   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.275   7.323   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.965   8.657   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.195   9.991   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.655   9.991   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.885  11.324   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -13.126   8.657   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11                                                       
CONECT    6    2   12   13                                                  
CONECT    7    3   14   15                                                  
CONECT    8    3                                                            
CONECT    9    4   14                                                       
CONECT   10    4   32                                                       
CONECT   11    5   16   17                                                  
CONECT   12    6   18   16                                                  
CONECT   13    6                                                            
CONECT   14    7   19    9                                                  
CONECT   15    7   20   21                                                  
CONECT   16   11   22   12                                                  
CONECT   17   11   23                                                       
CONECT   18   12                                                            
CONECT   19   14   24                                                       
CONECT   20   15   24                                                       
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   19   25   20                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   30                                                       
CONECT   30   28   31   29                                                  
CONECT   31   30                                                            
CONECT   32   10   33   34                                                  
CONECT   33   32   35                                                       
CONECT   34   32   36   37                                                  
CONECT   35   33   38   39                                                  
CONECT   36   34   40   38                                                  
CONECT   37   34                                                            
CONECT   38   35   41   36                                                  
CONECT   39   35   42                                                       
CONECT   40   36                                                            
CONECT   41   38                                                            
CONECT   42   39   51                                                       
CONECT   43   44   48   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   43   50                                                       
CONECT   50   49   51                                                       
CONECT   51   42   50   52                                                  
CONECT   52   51                                                            
CONECT   53   46                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆O₁₇

Average Mass

740.6608 Da

Monoisotopic Mass

740.19525 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

496788-49-9

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H36O17/c37-13-23-28(42)31(45)33(47)35(51-23)27-22(12-21-26(30(27)44)19(40)11-20(50-21)16-4-8-18(39)9-5-16)52-36-34(48)32(46)29(43)24(53-36)14-49-25(41)10-3-15-1-6-17(38)7-2-15/h1-12,23-24,28-29,31-39,42-48H,13-14H2/b10-3+/t23-,24-,28-,29-,31+,32+,33-,34-,35+,36-/m1/s1

InChI Key

NUFCZKSATPHTRO-RPWCKPLOSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Hordeum vulgare	FooDB	KNAPSACK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavonoid c-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
C-glycosyl compound
Chromone
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Styrene
Fatty acid ester
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Fatty acyl
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Acetal
Dialkyl ether
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
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	1.11	ALOGPS
logP	0.41	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.97	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	282.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.73 m³·mol⁻¹	ChemAxon
Polarizability	72.8 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

FDB001701

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

101227525

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) (NP0045725)

MOL for NP0045725 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

3D MOL for NP0045725 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

3D SDF for NP0045725 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

3D-SDF for NP0045725 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

PDB for NP0045725 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

3D PDB for NP0045725 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

SMILES for NP0045725 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

INCHI for NP0045725 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

Structure for NP0045725 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

3D Structure for NP0045725 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))