NP-MRD: Showing NP-Card for Vitexin argininate (NP0140165)

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Record Information

Version

2.0

Created at

2022-06-29 20:49:02 UTC

Updated at

2022-06-29 20:49:03 UTC

NP-MRD ID

NP0140165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vitexin argininate

Description

Vitexin argininate belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on Vitexin argininate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222492D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292222492D          

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   -3.9181    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090    0.2750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9945   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090    1.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8524   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2813   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958    0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2813   -0.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 20 14  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
  3 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  1  0  0  0
 32 39  1  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
M  END
> <DATABASE_ID>
NP0140165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H](CCCN=C(N)N)C(O)=O.OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10.C6H14N4O2/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8;7-4(5(11)12)2-1-3-10-6(8)9/h1-6,14,17-19,21-25,27-29H,7H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t14-,17-,18+,19-,21+;4-/m10/s1

> <INCHI_KEY>
UYXWSGOMVDZQBF-ZKSSNEHASA-N

> <FORMULA>
C27H34N4O12

> <MOLECULAR_WEIGHT>
606.585

> <EXACT_MASS>
606.217322551

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
40.774627969024095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-[(diaminomethylidene)amino]pentanoic acid; 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.05063177133333335

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.001064878830134

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.172757071127353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926292654134

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
106.03219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-arg; vitexin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -4.646  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.980  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.980   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.646   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.313   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.313  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.979  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.979  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.645  -3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.645  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.688  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.688  -1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.645  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.022  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.356  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.356  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.022  -3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.022  -5.390   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.689  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.022   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.688   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.688   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.022   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.356   3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.356   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.689   3.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.689   5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.022   5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.645   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.645   0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.314   1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.324   0.513   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.990  -0.257   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.657   0.513   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.323  -0.257   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.989   0.513   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.323  -1.797   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      10.657   2.053   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      14.658  -0.257   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      15.991   0.513   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      17.325  -0.257   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      18.659   0.513   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      17.325  -1.797   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12   15   20                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17                                                            
CONECT   19   15                                                            
CONECT   20   14   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31    3                                                            
CONECT   32   33   39                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34                                                            
CONECT   39   32   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Value	Source
Vitexin argininic acid	Generator

Chemical Formula

C₂₇H₃₄N₄O₁₂

Average Mass

606.5850 Da

Monoisotopic Mass

606.21732 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

N[C@@H](CCCN=C(N)N)C(O)=O.OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C21H20O10.C6H14N4O2/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8;7-4(5(11)12)2-1-3-10-6(8)9/h1-6,14,17-19,21-25,27-29H,7H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t14-,17-,18+,19-,21+;4-/m10/s1

InChI Key

UYXWSGOMVDZQBF-ZKSSNEHASA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
C-glycosyl compound
Chromone
Glycosyl compound
1-benzopyran
Alpha-amino acid
Benzopyran
Alpha-amino acid or derivatives
L-alpha-amino acid
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Oxane
Fatty acid
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Amino acid or derivatives
Guanidine
Amino acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Amine
Primary amine
Organic oxygen compound
Primary alcohol
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Primary aliphatic amine
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

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

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

57256952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004660

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Vitexin argininate (NP0140165)

MOL for NP0140165 (Vitexin argininate)

3D MOL for NP0140165 (Vitexin argininate)

3D SDF for NP0140165 (Vitexin argininate)

3D-SDF for NP0140165 (Vitexin argininate)

PDB for NP0140165 (Vitexin argininate)

3D PDB for NP0140165 (Vitexin argininate)

SMILES for NP0140165 (Vitexin argininate)

INCHI for NP0140165 (Vitexin argininate)

Structure for NP0140165 (Vitexin argininate)

3D Structure for NP0140165 (Vitexin argininate)