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Showing NP-Card for Prunetinoside (NP0049243)

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Record Information
Version2.0
Created at2022-03-17 21:09:22 UTC
Updated at2022-03-17 21:09:22 UTC
NP-MRD IDNP0049243
Secondary Accession NumbersNone
Natural Product Identification
Common NamePrunetinoside
Description Prunetinoside is found in Prunus avium.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049243 (Prunetinoside)


  Mrv0541 02241214552D          

 32 35  0  0  0  0            999 V2000
   -0.7149    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
Download

3D MOL for NP0049243 (Prunetinoside)

Download
3D SDF for NP0049243 (Prunetinoside)

  Mrv0541 02241214552D          

 32 35  0  0  0  0            999 V2000
   -0.7149    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049243

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-29-12-6-14-17(18(25)13(9-30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3

> <INCHI_KEY>
AJAGLPDYKVWJQE-UHFFFAOYSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.4041

> <EXACT_MASS>
446.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.57907512920636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.30469835233333387

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200330680250374

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.957775548524262

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463095236

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
108.30959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049243 (Prunetinoside)
Download
PDB for NP0049243 (Prunetinoside)
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  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.333   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.333   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.335   0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.335  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.335  -3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2   30                                                       
CONECT    2    1    3    5                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   10   14                                                       
CONECT   16   17                                                            
CONECT   17    6   16   18                                                  
CONECT   18    3   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   20   22   25                                                  
CONECT   22   13   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   26                                                       
CONECT   25   21   26   30                                                  
CONECT   26   24   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30    1   25   29                                                  
CONECT   31   32                                                            
CONECT   32   28   31                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

Download
3D PDB for NP0049243 (Prunetinoside)
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SMILES for NP0049243 (Prunetinoside)
COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1
Download
INCHI for NP0049243 (Prunetinoside)
InChI=1S/C22H22O10/c1-29-12-6-14-17(18(25)13(9-30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H22O10
Average Mass446.4041 Da
Monoisotopic Mass446.12130 Da
IUPAC Name3-(4-hydroxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
Traditional Name3-(4-hydroxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
CAS Registry Number89595-66-4
SMILES
COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C22H22O10/c1-29-12-6-14-17(18(25)13(9-30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3
InChI KeyAJAGLPDYKVWJQE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Prunus aviumLOTUS Database
Prunus cerasusFooDB
Chemical Taxonomy
Description 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-5-o-glycoside
    • 

  • Isoflavonoid o-glycoside
    • 

  • 7-o-methylisoflavone
    • 

  • Isoflavone
    • 

  • Phenolic glycoside
    • 

  • Hexose monosaccharide
    • 

  • O-glycosyl compound
    • 

  • Chromone
    • 

  • Glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Anisole
    • 

  • Pyranone
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monosaccharide
    • 

  • Pyran
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous ester
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • 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
logP0.68ALOGPS
logP0.3ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)8.96ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity108.31 m³·mol⁻¹ChemAxon
Polarizability43.58 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018252  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14311197  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available