NP-MRD: Showing NP-Card for Curtisian A (NP0003251)

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Record Information

Version

2.0

Created at

2020-12-09 00:32:21 UTC

Updated at

2021-07-15 16:45:55 UTC

NP-MRD ID

NP0003251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Curtisian A

Provided By

NPAtlas

Description

Curtisian A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Curtisian A is found in Paxillus curtisii and Pseudomerulius curtisii. Curtisian A was first documented in 2014 (PMID: 25088970). Based on a literature review very few articles have been published on curtisian A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117463D          

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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 37 38  2  0  0  0  0
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 34  5  1  0  0  0  0
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 40 64  1  0  0  0  0
 41 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003251

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O10/c1-17(32)38-27-25(20-9-13-23(35)14-10-20)29(40-19(3)34)30(41-31(37)22-7-5-4-6-8-22)26(28(27)39-18(2)33)21-11-15-24(36)16-12-21/h4-16,35-36H,1-3H3

> <INCHI_KEY>
QDZWMWAQPMOEEQ-UHFFFAOYSA-N

> <FORMULA>
C31H24O10

> <MOLECULAR_WEIGHT>
556.523

> <EXACT_MASS>
556.136946973

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
56.324385630560904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.143784232333333

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.772618273131275

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.168414831017088

> <JCHEM_PKA_STRONGEST_BASIC>
-5.513093721439945

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
145.49229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
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 41 65  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      -5.293   0.456   2.413  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.873   0.205   2.062  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.071  -0.355   2.861  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.409   0.590   0.836  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.115   0.413   0.392  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.164   1.408   0.629  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.489   2.569   1.300  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.947   3.720   0.707  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.296   4.966   1.431  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.081   3.710  -0.562  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.135   1.225   0.180  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.165   2.229   0.391  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.231   3.262  -0.520  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.170   4.277  -0.417  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.078   4.282   0.612  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.032   5.288   0.741  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.006   3.236   1.527  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.068   2.225   1.423  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.456   0.053  -0.495  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.760  -0.093  -0.928  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.676  -0.687  -0.077  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.269  -1.065   1.052  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.062  -0.896  -0.408  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.524  -0.492  -1.640  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.838  -0.659  -2.028  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.729  -1.254  -1.148  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.297  -1.670   0.092  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.960  -1.485   0.451  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.477  -0.930  -0.731  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.086  -2.064  -1.407  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.306  -3.251  -0.861  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.707  -4.405  -1.729  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.326  -3.363   0.380  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.763  -0.737  -0.281  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.817  -1.739  -0.494  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.683  -1.566  -1.547  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.682  -2.485  -1.773  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.868  -3.599  -0.983  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.876  -4.526  -1.211  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.968  -3.726   0.065  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.962  -2.829   0.318  0.00  0.00           C+0
HETATM   42  H   UNK     0      -5.569  -0.042   3.367  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.906   0.050   1.559  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.441   1.548   2.501  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.400   5.015   1.535  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.924   5.854   0.884  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.849   4.973   2.440  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.554   3.342  -1.366  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.203   5.076  -1.140  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.921   5.133   0.276  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.696   3.210   2.338  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.037   1.421   2.159  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.856  -0.020  -2.360  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.229  -0.352  -2.988  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.751  -1.398  -1.419  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.024  -2.129   0.745  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.665  -1.818   1.416  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.548  -4.182  -2.795  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.715  -4.768  -1.509  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.007  -5.237  -1.458  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.584  -0.688  -2.218  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.377  -2.348  -2.615  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.641  -5.306  -1.828  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.094  -4.605   0.712  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.282  -2.965   1.144  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   45   46   47                                             
CONECT   10    8                                                            
CONECT   11    6   12   19                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   48                                                  
CONECT   14   13   15   49                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   50                                                       
CONECT   17   15   18   51                                                  
CONECT   18   17   12   52                                                  
CONECT   19   11   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25   53                                                  
CONECT   25   24   26   54                                                  
CONECT   26   25   27   55                                                  
CONECT   27   26   28   56                                                  
CONECT   28   27   23   57                                                  
CONECT   29   19   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   58   59   60                                             
CONECT   33   31                                                            
CONECT   34   29   35    5                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   61                                                  
CONECT   37   36   38   62                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   63                                                       
CONECT   40   38   41   64                                                  
CONECT   41   40   35   65                                                  
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   32                                                            
CONECT   59   32                                                            
CONECT   60   32                                                            
CONECT   61   36                                                            
CONECT   62   37                                                            
CONECT   63   39                                                            
CONECT   64   40                                                            
CONECT   65   41                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

RDKit          3D

65 68  0  0  0  0  0  0  0  0999 V2000
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   -3.9680   -3.7258    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -2.8291    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0938   -4.6053    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -2.9653    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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 41 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Curtisian-a	MeSH

Chemical Formula

C₃₁H₂₄O₁₀

Average Mass

556.5230 Da

Monoisotopic Mass

556.13695 Da

IUPAC Name

2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate

Traditional Name

2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=C(OC(C)=O)C(C2=CC=C(O)C=C2)=C(OC(=O)C2=CC=CC=C2)C(OC(C)=O)=C1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C31H24O10/c1-17(32)38-27-25(20-9-13-23(35)14-10-20)29(40-19(3)34)30(41-31(37)22-7-5-4-6-8-22)26(28(27)39-18(2)33)21-11-15-24(36)16-12-21/h4-16,35-36H,1-3H3

InChI Key

QDZWMWAQPMOEEQ-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 curtisii	NPAtlas	10805570
Pseudomerulius curtisii	LOTUS Database	35616633

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
Tetracarboxylic acid or derivatives
Biphenyl
Benzoate ester
Phenol ester
Benzoic acid or derivatives
Benzoyl
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:65696 )
acetate ester (CHEBI:65696 )
benzoate ester (CHEBI:65696 )
para-terphenyl (CHEBI:65696 )

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	4.81	ALOGPS
logP	5.14	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	145.49 m³·mol⁻¹	ChemAxon
Polarizability	56.32 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

NPA011606

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015491

Chemspider ID

8545912

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

65696

Good Scents ID

Not Available

References

General References

Wang SM, Han JJ, Ma K, Jin T, Bao L, Pei YF, Liu HW: New alpha-glucosidase inhibitors with p-terphenyl skeleton from the mushroom Hydnellum concrescens. Fitoterapia. 2014 Oct;98:149-55. doi: 10.1016/j.fitote.2014.07.019. Epub 2014 Aug 1. [PubMed:25088970 ]

Showing NP-Card for Curtisian A (NP0003251)

MOL for NP0003251 (Curtisian A)

3D MOL for NP0003251 (Curtisian A)

3D SDF for NP0003251 (Curtisian A)

3D-SDF for NP0003251 (Curtisian A)

PDB for NP0003251 (Curtisian A)

3D PDB for NP0003251 (Curtisian A)

SMILES for NP0003251 (Curtisian A)

INCHI for NP0003251 (Curtisian A)

Structure for NP0003251 (Curtisian A)

3D Structure for NP0003251 (Curtisian A)