NP-MRD: Showing NP-Card for Curtisian Q (NP0004738)

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Record Information

Version

2.0

Created at

2020-12-09 02:09:24 UTC

Updated at

2021-07-15 16:50:00 UTC

NP-MRD ID

NP0004738

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Curtisian Q

Provided By

NPAtlas

Description

Curtisian Q is found in Paxillus and Pseudomerulius curtisii. Based on a literature review very few articles have been published on 2,4',5-trihydroxy-4-(4-hydroxyphenyl)-6-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl benzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118093D          

 68 72  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118093D          

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M  END
> <DATABASE_ID>
NP0004738

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[H])C(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])=C(C(O[H])=C1OC(=O)C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O8/c35-25-16-12-22(13-17-25)28-31(39)33(42-34(40)24-9-5-2-6-10-24)29(23-14-18-26(36)19-15-23)30(38)32(28)41-27(37)20-11-21-7-3-1-4-8-21/h1-10,12-19,35-36,38-39H,11,20H2

> <INCHI_KEY>
LSLHAXCAOFXHGF-UHFFFAOYSA-N

> <FORMULA>
C34H26O8

> <MOLECULAR_WEIGHT>
562.574

> <EXACT_MASS>
562.162767797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
59.775465471423274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4',5-trihydroxy-4-(4-hydroxyphenyl)-6-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl benzoate

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
8.901040124999998

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.677048084223092

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.126696791994384

> <JCHEM_PKA_STRONGEST_BASIC>
-4.437073787214502

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
156.51219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4',5-trihydroxy-4-(4-hydroxyphenyl)-6-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
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 42 68  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  O   UNK     0       1.964  -2.476  -0.784  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.530  -1.379  -0.993  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.941  -1.220  -1.430  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.780  -1.202  -0.157  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.227  -1.045  -0.439  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.765   0.243  -0.514  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.088   0.462  -0.768  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.950  -0.594  -0.962  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.436  -1.860  -0.892  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.100  -2.089  -0.635  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.795  -0.224  -0.805  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.493  -0.164  -0.409  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.526  -0.160  -1.370  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.229  -0.216  -2.724  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.849  -0.097  -0.935  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.928  -0.095  -1.892  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.276   1.052  -2.617  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.310   1.048  -3.528  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.051  -0.087  -3.768  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.095  -0.129  -4.675  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.713  -1.221  -3.056  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.682  -1.220  -2.146  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.141  -0.042   0.406  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.472   0.020   0.779  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.027   1.286   0.967  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.313   2.305   0.796  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.413   1.483   1.359  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.914   2.753   1.539  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.228   2.985   1.910  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.094   1.934   2.116  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.615   0.657   1.942  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.287   0.434   1.567  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.110  -0.049   1.321  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.399   0.006   2.673  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.221  -0.110   0.948  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.293  -0.118   1.925  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.943  -1.258   2.346  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.967  -1.248   3.284  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.367  -0.055   3.834  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.393  -0.046   4.774  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.735   1.101   3.433  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.717   1.066   2.495  0.00  0.00           C+0
HETATM   43  H   UNK     0       4.092  -0.238  -1.920  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.259  -2.011  -2.118  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.621  -2.168   0.364  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.452  -0.416   0.534  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.130   1.089  -0.368  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.493   1.469  -0.823  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.009  -0.370  -1.164  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.126  -2.679  -1.046  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.715  -3.096  -0.584  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.990  -0.209  -3.387  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.679   1.923  -2.409  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.562   1.942  -4.077  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.052   0.090  -4.367  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.301  -2.131  -3.243  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.466  -2.141  -1.619  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.304   3.656   1.399  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.624   3.993   2.052  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.125   2.107   2.407  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.236  -0.231   2.085  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.916  -0.580   1.430  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.329   0.053   3.059  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.644  -2.200   1.927  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.468  -2.166   3.602  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.213  -0.138   5.760  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.069   2.018   3.878  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.256   2.000   2.218  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   43   44                                             
CONECT    4    3    5   45   46                                             
CONECT    5    4    6   10                                                  
CONECT    6    5    7   47                                                  
CONECT    7    6    8   48                                                  
CONECT    8    7    9   49                                                  
CONECT    9    8   10   50                                                  
CONECT   10    9    5   51                                                  
CONECT   11    2   12                                                       
CONECT   12   11   13   35                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   52                                                       
CONECT   15   13   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   53                                                  
CONECT   18   17   19   54                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   55                                                       
CONECT   21   19   22   56                                                  
CONECT   22   21   16   57                                                  
CONECT   23   15   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29   58                                                  
CONECT   29   28   30   59                                                  
CONECT   30   29   31   60                                                  
CONECT   31   30   32   61                                                  
CONECT   32   31   27   62                                                  
CONECT   33   23   34   35                                                  
CONECT   34   33   63                                                       
CONECT   35   33   36   12                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   64                                                  
CONECT   38   37   39   65                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   66                                                       
CONECT   41   39   42   67                                                  
CONECT   42   41   36   68                                                  
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   14                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   34                                                            
CONECT   64   37                                                            
CONECT   65   38                                                            
CONECT   66   40                                                            
CONECT   67   41                                                            
CONECT   68   42                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2,4',5-Trihydroxy-4-(4-hydroxyphenyl)-6-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl benzoic acid	Generator

Chemical Formula

C₃₄H₂₆O₈

Average Mass

562.5740 Da

Monoisotopic Mass

562.16277 Da

IUPAC Name

2,4',5-trihydroxy-4-(4-hydroxyphenyl)-6-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl benzoate

Traditional Name

2,4',5-trihydroxy-4-(4-hydroxyphenyl)-6-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl benzoate

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=C(O)C(OC(=O)C2=CC=CC=C2)=C(C(O)=C1OC(=O)CCC1=CC=CC=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C34H26O8/c35-25-16-12-22(13-17-25)28-31(39)33(42-34(40)24-9-5-2-6-10-24)29(23-14-18-26(36)19-15-23)30(38)32(28)41-27(37)20-11-21-7-3-1-4-8-21/h1-10,12-19,35-36,38-39H,11,20H2

InChI Key

LSLHAXCAOFXHGF-UHFFFAOYSA-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
Paxillus	NPAtlas	12951449
Pseudomerulius curtisii	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Paxillus curtisii	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Para-terphenyl
Terphenyl
Biphenyl
Phenol ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Hydroquinone
Phenoxy compound
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	5.85	ALOGPS
logP	8.9	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.51 m³·mol⁻¹	ChemAxon
Polarizability	59.78 Å³	ChemAxon
Number of Rings	5	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

NPA000446

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00030073

Chemspider ID

8590870

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10415437

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Curtisian Q (NP0004738)

MOL for NP0004738 (Curtisian Q)

3D MOL for NP0004738 (Curtisian Q)

3D SDF for NP0004738 (Curtisian Q)

3D-SDF for NP0004738 (Curtisian Q)

PDB for NP0004738 (Curtisian Q)

3D PDB for NP0004738 (Curtisian Q)

SMILES for NP0004738 (Curtisian Q)

INCHI for NP0004738 (Curtisian Q)

Structure for NP0004738 (Curtisian Q)

3D Structure for NP0004738 (Curtisian Q)