NP-MRD: Showing NP-Card for Phaeolschidin A (NP0011937)

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Record Information

Version

2.0

Created at

2021-01-05 21:28:12 UTC

Updated at

2021-07-15 17:10:23 UTC

NP-MRD ID

NP0011937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phaeolschidin A

Provided By

NPAtlas

Description

Phaeolschidin A is found in Phaeolus schweinitzii. Based on a literature review very few articles have been published on 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(1-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-2-methylpropyl)-4-hydroxy-2H-pyran-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117003D          

 66 69  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


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  1  2  1  0  0  0  0
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 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011937

> <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)C([H])(C2=C(O[H])C([H])=C(OC2=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O10/c1-15(2)26(27-24(35)13-18(39-29(27)37)7-3-16-5-9-20(31)22(33)11-16)28-25(36)14-19(40-30(28)38)8-4-17-6-10-21(32)23(34)12-17/h3-15,26,31-36H,1-2H3/b7-3+,8-4+

> <INCHI_KEY>
ZBPXWERFZFUSGL-FCXRPNKRSA-N

> <FORMULA>
C30H26O10

> <MOLECULAR_WEIGHT>
546.528

> <EXACT_MASS>
546.152597037

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
58.094226260887766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(1-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-2-methylpropyl)-4-hydroxy-2H-pyran-2-one

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.740476953333333

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.454759975979648

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.777802868790867

> <JCHEM_PKA_STRONGEST_BASIC>
-6.262215631046014

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
151.9118

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(1-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-2-methylpropyl)-4-hydroxypyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 69  0  0  0  0  0  0  0  0999 V2000
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 37 66  1  0
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  C   UNK     0      -0.627  -4.918  -0.106  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.302  -3.789   0.282  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.547  -3.684   1.763  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.046  -2.511  -0.402  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.226  -1.836  -0.284  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.273  -2.097   0.548  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.161  -3.143   1.427  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.411  -1.301   0.478  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.522  -0.267  -0.391  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.709   0.589  -0.486  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.765   0.446   0.247  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.951   1.300   0.153  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.019   1.037   1.002  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.171   1.786   0.983  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.300   2.844   0.098  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.471   3.596   0.085  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.252   3.112  -0.745  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.354   4.161  -1.638  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.096   2.349  -0.716  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.504  -0.032  -1.183  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.448  -0.743  -1.143  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.503  -0.440  -1.955  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.224  -1.604  -0.262  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.383  -1.864  -0.979  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.438  -2.974  -1.809  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.487  -1.030  -0.879  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.448   0.064  -0.068  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.571   0.971   0.078  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.707   0.833  -0.540  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.851   1.758  -0.392  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.812   2.850   0.416  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.905   3.682   0.521  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.043   3.404  -0.198  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.146   4.213  -0.113  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.084   2.293  -1.021  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.235   1.999  -1.756  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.991   1.468  -1.120  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.314   0.282   0.608  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.265  -0.490   0.527  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.268  -0.168   1.212  0.00  0.00           O+0
HETATM   41  H   UNK     0      -1.467  -4.589  -0.767  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.116  -5.702  -0.747  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.994  -5.509   0.758  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.319  -4.169  -0.119  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.014  -4.492   2.331  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.382  -2.677   2.190  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.631  -3.892   2.045  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.104  -2.778  -1.533  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.847  -3.444   2.088  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.213  -1.565   1.174  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.690   1.389  -1.220  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.750  -0.377   0.982  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.937   0.215   1.701  0.00  0.00           H+0
HETATM   54  H   UNK     0      -9.992   1.551   1.665  0.00  0.00           H+0
HETATM   55  H   UNK     0     -11.218   3.369   0.719  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.155   4.743  -1.708  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.263   2.577  -1.399  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.223  -3.234  -2.356  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.359  -1.262  -1.445  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.432   1.814   0.752  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.824  -0.010  -1.205  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.926   3.092   0.995  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.923   4.561   1.150  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.146   5.043   0.487  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.037   2.614  -1.676  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.020   0.588  -1.770  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3    4   44                                             
CONECT    3    2   45   46   47                                             
CONECT    4    2    5   23   48                                             
CONECT    5    4    6   21                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   49                                                       
CONECT    8    6    9   50                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   51                                                  
CONECT   11   10   12   52                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   53                                                  
CONECT   14   13   15   54                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   55                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17   56                                                       
CONECT   19   17   12   57                                                  
CONECT   20    9   21                                                       
CONECT   21   20   22    5                                                  
CONECT   22   21                                                            
CONECT   23    4   24   39                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   58                                                       
CONECT   26   24   27   59                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29   60                                                  
CONECT   29   28   30   61                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   62                                                  
CONECT   32   31   33   63                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   64                                                       
CONECT   35   33   36   37                                                  
CONECT   36   35   65                                                       
CONECT   37   35   30   66                                                  
CONECT   38   27   39                                                       
CONECT   39   38   40   23                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   34                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END

RDKit          3D

66 69  0  0  0  0  0  0  0  0999 V2000
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 37 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₂₆O₁₀

Average Mass

546.5280 Da

Monoisotopic Mass

546.15260 Da

IUPAC Name

6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(1-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}-2-methylpropyl)-4-hydroxy-2H-pyran-2-one

Traditional Name

6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(1-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}-2-methylpropyl)-4-hydroxypyran-2-one

CAS Registry Number

Not Available

SMILES

CC(C)C(C1=C(O)C=C(OC1=O)\C=C\C1=CC(O)=C(O)C=C1)C1=C(O)C=C(OC1=O)\C=C\C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C30H26O10/c1-15(2)26(27-24(35)13-18(39-29(27)37)7-3-16-5-9-20(31)22(33)11-16)28-25(36)14-19(40-30(28)38)8-4-17-6-10-21(32)23(34)12-17/h3-15,26,31-36H,1-2H3/b7-3+,8-4+

InChI Key

ZBPXWERFZFUSGL-FCXRPNKRSA-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
Phaeolus schweinitzii	NPAtlas	23869482

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	4.06	ALOGPS
logP	4.74	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	6.78	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	151.91 m³·mol⁻¹	ChemAxon
Polarizability	58.09 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA011674

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30823712

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72192259

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phaeolschidin A (NP0011937)

MOL for NP0011937 (Phaeolschidin A)

3D MOL for NP0011937 (Phaeolschidin A)

3D SDF for NP0011937 (Phaeolschidin A)

3D-SDF for NP0011937 (Phaeolschidin A)

PDB for NP0011937 (Phaeolschidin A)

3D PDB for NP0011937 (Phaeolschidin A)

SMILES for NP0011937 (Phaeolschidin A)

INCHI for NP0011937 (Phaeolschidin A)

Structure for NP0011937 (Phaeolschidin A)

3D Structure for NP0011937 (Phaeolschidin A)