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Showing NP-Card for Pratensein 3'-glucoside (NP0335127)

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Record Information
Version2.0
Created at2024-09-11 00:00:35 UTC
Updated at2024-09-11 00:00:36 UTC
NP-MRD IDNP0335127
Secondary Accession NumbersNone
Natural Product Identification
Common NamePratensein 3'-glucoside
DescriptionPratensein 3'-glucoside belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on Pratensein 3'-glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335127 (Pratensein 3'-glucoside)


  Mrv2104 05262302322D          

 33 36  0  0  0  0            999 V2000
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  7  1  0  0  0  0
 24 10  1  0  0  0  0
 25 12  1  0  0  0  0
 26 18  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 13  1  0  0  0  0
 31  8  1  0  0  0  0
 31 15  1  0  0  0  0
 32 14  1  0  0  0  0
 32 22  1  0  0  0  0
 33 16  1  0  0  0  0
 33 22  1  0  0  0  0
M  END
Download

3D MOL for NP0335127 (Pratensein 3'-glucoside)

Download
3D SDF for NP0335127 (Pratensein 3'-glucoside)

  Mrv2104 05262302322D          

 33 36  0  0  0  0            999 V2000
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  7  1  0  0  0  0
 24 10  1  0  0  0  0
 25 12  1  0  0  0  0
 26 18  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 13  1  0  0  0  0
 31  8  1  0  0  0  0
 31 15  1  0  0  0  0
 32 14  1  0  0  0  0
 32 22  1  0  0  0  0
 33 16  1  0  0  0  0
 33 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1/C22H22O11/c1-30-13-3-2-9(11-8-31-15-6-10(24)5-12(25)17(15)18(11)26)4-14(13)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-6,8,16,19-25,27-29H,7H2,1H3

> <INCHI_KEY>
UCMPMVZIJFSAEQ-UHFFFAOYNA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.407

> <EXACT_MASS>
462.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.04885859266884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <JCHEM_LOGP>
0.6511330306666674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.148820218297361

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.547545191064066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354915276

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999995

> <JCHEM_REFRACTIVITY>
110.29049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335127 (Pratensein 3'-glucoside)
Download
PDB for NP0335127 (Pratensein 3'-glucoside)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2    3    9                                                       
CONECT    3    2   13                                                       
CONECT    4    9   14                                                       
CONECT    5   10   12                                                       
CONECT    6   10   15                                                       
CONECT    7   16   23                                                       
CONECT    8   11   31                                                       
CONECT    9    2    4   11                                                  
CONECT   10    5    6   24                                                  
CONECT   11    8    9   18                                                  
CONECT   12    5   17   25                                                  
CONECT   13    3   14   30                                                  
CONECT   14    4   13   32                                                  
CONECT   15    6   17   31                                                  
CONECT   16    7   19   33                                                  
CONECT   17   12   15   18                                                  
CONECT   18   11   17   26                                                  
CONECT   19   16   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   32   33                                                  
CONECT   23    7                                                            
CONECT   24   10                                                            
CONECT   25   12                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30    1   13                                                       
CONECT   31    8   15                                                       
CONECT   32   14   22                                                       
CONECT   33   16   22                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

Download
3D PDB for NP0335127 (Pratensein 3'-glucoside)
Download
SMILES for NP0335127 (Pratensein 3'-glucoside)
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
Download
INCHI for NP0335127 (Pratensein 3'-glucoside)
InChI=1/C22H22O11/c1-30-13-3-2-9(11-8-31-15-6-10(24)5-12(25)17(15)18(11)26)4-14(13)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-6,8,16,19-25,27-29H,7H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H22O11
Average Mass462.4070 Da
Monoisotopic Mass462.11621 Da
IUPAC Name5,7-dihydroxy-3-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
Traditional Name5,7-dihydroxy-3-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI Identifier
InChI=1/C22H22O11/c1-30-13-3-2-9(11-8-31-15-6-10(24)5-12(25)17(15)18(11)26)4-14(13)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-6,8,16,19-25,27-29H,7H2,1H3
InChI KeyUCMPMVZIJFSAEQ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassIsoflavonoids  
Sub ClassIsoflavonoid O-glycosides  
Direct ParentIsoflavonoid O-glycosides  
Alternative Parents
Substituents
  • Isoflavonoid-3p-o-glycoside
    • 

  • Isoflavonoid o-glycoside
    • 

  • 4p-o-methylisoflavone
    • 

  • Isoflavone
    • 

  • Hydroxyisoflavonoid
    • 

  • Phenolic glycoside
    • 

  • Hexose monosaccharide
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Chromone
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Pyranone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Pyran
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Polyol
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.65ChemAxon
pKa (Strongest Acidic)6.55ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area175.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity110.29 m³·mol⁻¹ChemAxon
Polarizability45.05 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available