NP-MRD: Showing NP-Card for Thelephantin G (NP0072468)

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Record Information

Version

2.0

Created at

2022-04-28 17:49:31 UTC

Updated at

2022-04-28 17:49:32 UTC

NP-MRD ID

NP0072468

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thelephantin G

Description

2,4',5-Trihydroxy-6-(4-hydroxybenzoyloxy)-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl 4-hydroxybenzoate 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). Thelephantin G is found in Thelephora aurantiotincta. 2,4',5-Trihydroxy-6-(4-hydroxybenzoyloxy)-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl 4-hydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191513582D          

 42 46  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 O   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
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   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004191513582D          

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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072468

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C(=O)OC1=C(O)C(=C(OC(=O)C2=CC=C(O)C=C2)C(O)=C1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H22O10/c33-21-9-1-17(2-10-21)25-27(37)30(42-32(40)20-7-15-24(36)16-8-20)26(18-3-11-22(34)12-4-18)28(38)29(25)41-31(39)19-5-13-23(35)14-6-19/h1-16,33-38H

> <INCHI_KEY>
FBQCJMPPQFHRNZ-UHFFFAOYSA-N

> <FORMULA>
C32H22O10

> <MOLECULAR_WEIGHT>
566.518

> <EXACT_MASS>
566.121296908

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
56.39241342930209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydroxy-4-(4-hydroxybenzoyloxy)-3,6-bis(4-hydroxyphenyl)phenyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
8.069175435333333

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.633707352018659

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.10073277530944

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4392619978218315

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
151.8216

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydroxy-4-(4-hydroxybenzoyloxy)-3,6-bis(4-hydroxyphenyl)phenyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.002 -23.100   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   36                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   15   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   11   29                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   14   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₂H₂₂O₁₀

Average Mass

566.5180 Da

Monoisotopic Mass

566.12130 Da

IUPAC Name

2,5-dihydroxy-4-(4-hydroxybenzoyloxy)-3,6-bis(4-hydroxyphenyl)phenyl 4-hydroxybenzoate

Traditional Name

2,5-dihydroxy-4-(4-hydroxybenzoyloxy)-3,6-bis(4-hydroxyphenyl)phenyl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H22O10/c33-21-9-1-17(2-10-21)25-27(37)30(42-32(40)20-7-15-24(36)16-8-20)26(18-3-11-22(34)12-4-18)28(38)29(25)41-31(39)19-5-13-23(35)14-6-19/h1-16,33-38H

InChI Key

FBQCJMPPQFHRNZ-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
Thelephora aurantiotincta	Fungi	KNApSAcK

Chemical Taxonomy

Description

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
P-hydroxybenzoic acid ester
Benzoate ester
Phenol ester
Benzoic acid or derivatives
Benzoyl
Phenoxy compound
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	4.9	ALOGPS
logP	8.07	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	151.82 m³·mol⁻¹	ChemAxon
Polarizability	56.39 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

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

101245355

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Thelephantin G (NP0072468)

MOL for NP0072468 (Thelephantin G)

3D MOL for NP0072468 (Thelephantin G)

3D SDF for NP0072468 (Thelephantin G)

3D-SDF for NP0072468 (Thelephantin G)

PDB for NP0072468 (Thelephantin G)

3D PDB for NP0072468 (Thelephantin G)

SMILES for NP0072468 (Thelephantin G)

INCHI for NP0072468 (Thelephantin G)

Structure for NP0072468 (Thelephantin G)

3D Structure for NP0072468 (Thelephantin G)