NP-MRD: Showing NP-Card for Phelligridin I (NP0006878)

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Record Information

Version

1.0

Created at

2020-12-09 03:47:30 UTC

Updated at

2021-07-15 16:56:03 UTC

NP-MRD ID

NP0006878

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phelligridin I

Provided By

NPAtlas

Description

Phelligridin I is found in Inonotus obliquus and Phellinus igniarius. It was first documented in 2007 (PMID: 17279797). Based on a literature review very few articles have been published on 3-[2-(2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118363D          

 66 71  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118363D          

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M  END
> <DATABASE_ID>
NP0006878

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C2=C([H])C(O[H])=C(C(=O)O2)C2=C([H])C(O[H])=C(O[H])C([H])=C2\C([H])=C(/[H])C2=C([H])C3=C(C(=O)O2)C2=C([H])C(O[H])=C(O[H])C([H])=C2C(=O)O3)C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H20O13/c34-21-6-2-14(7-22(21)35)1-4-16-9-27(40)29(32(42)44-16)18-11-24(37)23(36)8-15(18)3-5-17-10-28-30(33(43)45-17)19-12-25(38)26(39)13-20(19)31(41)46-28/h1-13,34-40H/b4-1+,5-3+

> <INCHI_KEY>
ZNLSHKJBXWCRKW-CLLRDSTBSA-N

> <FORMULA>
C33H20O13

> <MOLECULAR_WEIGHT>
624.51

> <EXACT_MASS>
624.090390704

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
62.55721150563682

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(E)-2-(2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.386617734333333

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.427605724852186

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.788048891687813

> <JCHEM_PKA_STRONGEST_BASIC>
-6.18109671938477

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999996

> <JCHEM_REFRACTIVITY>
166.4746

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(E)-2-(2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0      -1.393   3.824   0.650  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.909   2.813   0.098  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.640   1.950   0.757  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.195   0.880   0.207  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.998  -0.020   1.055  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.571  -1.081   0.594  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.378  -2.005   1.399  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.599  -1.819   2.728  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.366  -2.690   3.510  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.930  -3.791   2.916  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.711  -4.699   3.655  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.715  -3.991   1.570  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.300  -5.119   0.989  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.958  -3.127   0.813  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.980   0.682  -1.132  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.208   1.573  -1.883  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.986   1.383  -3.229  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.644   2.680  -1.271  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.884   3.676  -2.009  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.651   4.728  -2.593  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.089   5.740  -3.312  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.861   6.755  -3.871  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.277   5.708  -3.457  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.842   6.743  -4.192  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.026   4.707  -2.905  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.457   3.645  -2.153  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.344   2.648  -1.628  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.144   1.578  -0.950  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.235   0.677  -0.505  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.969  -0.456   0.219  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.034  -1.247   0.599  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.873  -2.338   1.287  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.837  -3.118   1.670  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.632  -4.179   2.344  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.137  -2.802   1.345  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.184  -3.621   1.744  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.479  -3.298   1.415  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.546  -4.096   1.799  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.750  -2.157   0.685  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.059  -1.823   0.348  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.715  -1.332   0.282  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.426  -1.655   0.610  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.336  -0.869   0.236  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.532   0.269  -0.484  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.649   0.668  -0.842  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.453   0.986  -0.817  0.00  0.00           O+0
HETATM   47  H   UNK     0      -4.109   0.223   2.105  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.476  -1.355  -0.469  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.176  -0.960   3.262  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.502  -2.486   4.560  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.855  -4.532   4.641  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.849  -5.743   1.548  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.809  -3.310  -0.234  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.402  -0.164  -1.633  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.342   0.623  -3.767  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.711   4.713  -2.454  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.406   7.492  -4.400  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.857   6.783  -4.341  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.095   4.704  -3.033  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.435   2.820  -1.842  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.173   1.297  -0.684  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.950  -0.713   0.480  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.949  -4.517   2.319  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.450  -4.939   2.327  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.793  -2.441   0.655  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.966  -0.473  -0.273  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6   47                                                  
CONECT    6    5    7   48                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   49                                                  
CONECT    9    8   10   50                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   51                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12   52                                                       
CONECT   14   12    7   53                                                  
CONECT   15    4   16   54                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   55                                                       
CONECT   18   16   19    2                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   56                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   57                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23   58                                                       
CONECT   25   23   26   59                                                  
CONECT   26   25   27   19                                                  
CONECT   27   26   28   60                                                  
CONECT   28   27   29   61                                                  
CONECT   29   28   30   46                                                  
CONECT   30   29   31   62                                                  
CONECT   31   30   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   42                                                  
CONECT   36   35   37   63                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   64                                                       
CONECT   39   37   40   41                                                  
CONECT   40   39   65                                                       
CONECT   41   39   42   66                                                  
CONECT   42   41   43   35                                                  
CONECT   43   42   44   31                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   29                                                       
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   20                                                            
CONECT   57   22                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   30                                                            
CONECT   63   36                                                            
CONECT   64   38                                                            
CONECT   65   40                                                            
CONECT   66   41                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

RDKit          3D

66 71  0  0  0  0  0  0  0  0999 V2000
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    5.1367   -2.8023    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838   -3.6213    1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -3.2982    1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5456   -4.0964    1.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0592   -1.8230    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7934   -2.4414    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660   -0.4729   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
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 18  2  1  0
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  5 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
 11 51  1  0
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 36 63  1  0
 38 64  1  0
 40 65  1  0
 41 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₂₀O₁₃

Average Mass

624.5100 Da

Monoisotopic Mass

624.09039 Da

IUPAC Name

3-[(E)-2-(2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione

Traditional Name

3-[(E)-2-(2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-4,5-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione

CAS Registry Number

Not Available

SMILES

OC1=C(O)C=C(\C=C\C2=CC(O)=C(C(=O)O2)C2=CC(O)=C(O)C=C2\C=C\C2=CC3=C(C(=O)O2)C2=CC(O)=C(O)C=C2C(=O)O3)C=C1

InChI Identifier

InChI=1S/C33H20O13/c34-21-6-2-14(7-22(21)35)1-4-16-9-27(40)29(32(42)44-16)18-11-24(37)23(36)8-15(18)3-5-17-10-28-30(33(43)45-17)19-12-25(38)26(39)13-20(19)31(41)46-28/h1-13,34-40H/b4-1+,5-3+

InChI Key

ZNLSHKJBXWCRKW-CLLRDSTBSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Inonotus obliquus	LOTUS Database	35616633
Phellinus igniarius	NPAtlas	17279797

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	4.3	ALOGPS
logP	4.39	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.79	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	166.47 m³·mol⁻¹	ChemAxon
Polarizability	62.56 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	No	ChemAxon

External Links

NPAtlas ID

NPA009568

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039988

Chemspider ID

23279255

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54689623

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang Y, Shang XY, Wang SJ, Mo SY, Li S, Yang YC, Ye F, Shi JG, He L: Structures, biogenesis, and biological activities of pyrano[4,3-c]isochromen-4-one derivatives from the Fungus Phellinus igniarius. J Nat Prod. 2007 Feb;70(2):296-9. doi: 10.1021/np060476h. Epub 2007 Feb 6. [PubMed:17279797 ]

Showing NP-Card for Phelligridin I (NP0006878)

MOL for NP0006878 (Phelligridin I)

3D MOL for NP0006878 (Phelligridin I)

3D SDF for NP0006878 (Phelligridin I)

3D-SDF for NP0006878 (Phelligridin I)

PDB for NP0006878 (Phelligridin I)

3D PDB for NP0006878 (Phelligridin I)

SMILES for NP0006878 (Phelligridin I)

INCHI for NP0006878 (Phelligridin I)

Structure for NP0006878 (Phelligridin I)

3D Structure for NP0006878 (Phelligridin I)