NP-MRD: Showing NP-Card for Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] (NP0338114)

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Record Information

Version

2.0

Created at

2024-09-11 13:53:59 UTC

Updated at

2024-09-11 13:53:59 UTC

NP-MRD ID

NP0338114

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isoorientin 2''-[p-coumaroyl-(->6)-glucoside]

Description

Based on a literature review very few articles have been published on Isoorientin 2''-[p-coumaroyl-(->6)-glucoside].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262316262D          

 54 59  0  0  0  0            999 V2000
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    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
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    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
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    7.4250    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
    2.1434    2.0625    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
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 54 36  1  0  0  0  0
M  END


  Mrv2104 05262316262D          

 54 59  0  0  0  0            999 V2000
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    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
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 54 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338114

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1/C36H36O18/c37-12-23-28(44)32(48)35(54-36-33(49)31(47)29(45)24(53-36)13-50-25(43)8-3-14-1-5-16(38)6-2-14)34(52-23)27-20(42)11-22-26(30(27)46)19(41)10-21(51-22)15-4-7-17(39)18(40)9-15/h1-11,23-24,28-29,31-40,42,44-49H,12-13H2/b8-3+

> <INCHI_KEY>
MWRFISCXYNYBKS-FPYGCLRLNA-N

> <FORMULA>
C36H36O18

> <MOLECULAR_WEIGHT>
756.666

> <EXACT_MASS>
756.190164319

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
73.84260861402971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.6052926576666662

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.701700800050814

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.137256258039241

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655995145638235

> <JCHEM_POLAR_SURFACE_AREA>
302.82000000000005

> <JCHEM_REFRACTIVITY>
181.97500000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <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      10.669  18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336  22.330   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    5   14                                                       
CONECT    2    6   14                                                       
CONECT    3    8   14                                                       
CONECT    4    7   15                                                       
CONECT    5    1   16                                                       
CONECT    6    2   16                                                       
CONECT    7    4   17                                                       
CONECT    8    3   25                                                       
CONECT    9   15   18                                                       
CONECT   10   19   21                                                       
CONECT   11   20   22                                                       
CONECT   12   23   37                                                       
CONECT   13   24   50                                                       
CONECT   14    1    2    3                                                  
CONECT   15    4    9   21                                                  
CONECT   16    5    6   38                                                  
CONECT   17    7   18   39                                                  
CONECT   18    9   17   40                                                  
CONECT   19   10   26   41                                                  
CONECT   20   11   27   42                                                  
CONECT   21   10   15   51                                                  
CONECT   22   11   26   51                                                  
CONECT   23   12   28   52                                                  
CONECT   24   13   29   53                                                  
CONECT   25    8   43   50                                                  
CONECT   26   19   22   30                                                  
CONECT   27   20   30   34                                                  
CONECT   28   23   32   44                                                  
CONECT   29   24   31   45                                                  
CONECT   30   26   27   46                                                  
CONECT   31   29   33   47                                                  
CONECT   32   28   35   48                                                  
CONECT   33   31   36   49                                                  
CONECT   34   27   35   52                                                  
CONECT   35   32   34   54                                                  
CONECT   36   33   53   54                                                  
CONECT   37   12                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   25                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   13   25                                                       
CONECT   51   21   22                                                       
CONECT   52   23   34                                                       
CONECT   53   24   36                                                       
CONECT   54   35   36                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆O₁₈

Average Mass

756.6660 Da

Monoisotopic Mass

756.19016 Da

IUPAC Name

[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OCC1OC(C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

InChI Identifier

InChI=1/C36H36O18/c37-12-23-28(44)32(48)35(54-36-33(49)31(47)29(45)24(53-36)13-50-25(43)8-3-14-1-5-16(38)6-2-14)34(52-23)27-20(42)11-22-26(30(27)46)19(41)10-21(51-22)15-4-7-17(39)18(40)9-15/h1-11,23-24,28-29,31-40,42,44-49H,12-13H2/b8-3+

InChI Key

MWRFISCXYNYBKS-FPYGCLRLNA-N

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	0.61	ChemAxon
pKa (Strongest Acidic)	6.14	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	302.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	181.98 m³·mol⁻¹	ChemAxon
Polarizability	73.84 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

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] (NP0338114)

MOL for NP0338114 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

3D MOL for NP0338114 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

3D SDF for NP0338114 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

3D-SDF for NP0338114 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

PDB for NP0338114 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

3D PDB for NP0338114 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

SMILES for NP0338114 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

INCHI for NP0338114 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

Structure for NP0338114 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

3D Structure for NP0338114 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])