NP-MRD: Showing NP-Card for shisonin (NP0337330)

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Record Information

Version

2.0

Created at

2024-09-11 10:21:45 UTC

Updated at

2024-09-11 10:21:45 UTC

NP-MRD ID

NP0337330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

shisonin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262312532D          

 54 59  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  2  0  0  0  0
 15  1  2  0  0  0  0
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 41 21  1  0  0  0  0
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 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
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 49 27  1  0  0  0  0
 50 22  2  0  0  0  0
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 51 23  1  0  0  0  0
 51 35  1  0  0  0  0
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 52 36  1  0  0  0  0
 53 25  1  0  0  0  0
 53 35  1  0  0  0  0
 54 26  1  0  0  0  0
 54 36  1  0  0  0  0
M  CHG  1  50   1
M  END


  Mrv2104 05262312532D          

 54 59  0  0  0  0            999 V2000
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    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 51 35  1  0  0  0  0
 52 24  1  0  0  0  0
 52 36  1  0  0  0  0
 53 25  1  0  0  0  0
 53 35  1  0  0  0  0
 54 26  1  0  0  0  0
 54 36  1  0  0  0  0
M  CHG  1  50   1
M  END
> <DATABASE_ID>
NP0337330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1

> <INCHI_KEY>
YPXWWSJGANMFFQ-UHFFFAOYNA-O

> <FORMULA>
C36H37O18

> <MOLECULAR_WEIGHT>
757.673

> <EXACT_MASS>
757.197440772

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
72.27537063235803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_LOGP>
1.1373999999999989

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9756092561046685

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.647423156456858

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678946886908562

> <JCHEM_POLAR_SURFACE_AREA>
298.89

> <JCHEM_REFRACTIVITY>
189.95050000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

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      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   51  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    5   15                                                       
CONECT    2    6   15                                                       
CONECT    3    8   15                                                       
CONECT    4    7   16                                                       
CONECT    5    1   17                                                       
CONECT    6    2   17                                                       
CONECT    7    4   20                                                       
CONECT    8    3   27                                                       
CONECT    9   16   21                                                       
CONECT   10   18   22                                                       
CONECT   11   18   23                                                       
CONECT   12   19   24                                                       
CONECT   13   25   37                                                       
CONECT   14   26   49                                                       
CONECT   15    1    2    3                                                  
CONECT   16    4    9   34                                                  
CONECT   17    5    6   38                                                  
CONECT   18   10   11   39                                                  
CONECT   19   12   22   23                                                  
CONECT   20    7   21   40                                                  
CONECT   21    9   20   41                                                  
CONECT   22   10   19   50                                                  
CONECT   23   11   19   51                                                  
CONECT   24   12   34   52                                                  
CONECT   25   13   28   53                                                  
CONECT   26   14   29   54                                                  
CONECT   27    8   42   49                                                  
CONECT   28   25   30   43                                                  
CONECT   29   26   31   44                                                  
CONECT   30   28   32   45                                                  
CONECT   31   29   33   46                                                  
CONECT   32   30   35   47                                                  
CONECT   33   31   36   48                                                  
CONECT   34   16   24   50                                                  
CONECT   35   32   51   53                                                  
CONECT   36   33   52   54                                                  
CONECT   37   13                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   14   27                                                       
CONECT   50   22   34                                                       
CONECT   51   23   35                                                       
CONECT   52   24   36                                                       
CONECT   53   25   35                                                       
CONECT   54   26   36                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₇O₁₈

Average Mass

757.6730 Da

Monoisotopic Mass

757.19744 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1

InChI Key

YPXWWSJGANMFFQ-UHFFFAOYNA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	1.14	ChemAxon
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	298.89 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	189.95 m³·mol⁻¹	ChemAxon
Polarizability	72.28 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

Not Available

References

General References

Not Available

Showing NP-Card for shisonin (NP0337330)

MOL for NP0337330 (shisonin)

3D MOL for NP0337330 (shisonin)

3D SDF for NP0337330 (shisonin)

3D-SDF for NP0337330 (shisonin)

PDB for NP0337330 (shisonin)

3D PDB for NP0337330 (shisonin)

SMILES for NP0337330 (shisonin)

INCHI for NP0337330 (shisonin)

Structure for NP0337330 (shisonin)

3D Structure for NP0337330 (shisonin)