NP-MRD: Showing NP-Card for 6-{[(3r)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate (NP0238329)

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Record Information

Version

2.0

Created at

2022-09-06 21:42:17 UTC

Updated at

2022-09-06 21:42:18 UTC

NP-MRD ID

NP0238329

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[(3r)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate

Description

Curtisian T 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). 6-{[(3r)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate is found in Pseudomerulius curtisii. Based on a literature review very few articles have been published on Curtisian T.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223422D          

 41 44  0  0  1  0            999 V2000
    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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    3.5724   -3.7125    0.0000 O   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


  Mrv1652309062223422D          

 41 44  0  0  1  0            999 V2000
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 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  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 14 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238329

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC(=O)OC1=C(O)C(C2=CC=C(O)C=C2)=C(OC(=O)C2=CC=CC=C2)C(O)=C1C1=CC=C(O)C=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H26O10/c1-17(39-18(2)32)16-24(35)40-29-25(19-8-12-22(33)13-9-19)28(37)30(41-31(38)21-6-4-3-5-7-21)26(27(29)36)20-10-14-23(34)15-11-20/h3-15,17,33-34,36-37H,16H2,1-2H3/t17-/m1/s1

> <INCHI_KEY>
PCPNXNRHKXNURV-QGZVFWFLSA-N

> <FORMULA>
C31H26O10

> <MOLECULAR_WEIGHT>
558.539

> <EXACT_MASS>
558.152597037

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
57.35433680307405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(3R)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate

> <JCHEM_LOGP>
6.899596765666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.676830733777244

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.126523628010311

> <JCHEM_PKA_STRONGEST_BASIC>
-4.437143655239457

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
147.1612

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(3R)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22   14   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   22   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   11   35                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₆O₁₀

Average Mass

558.5390 Da

Monoisotopic Mass

558.15260 Da

IUPAC Name

6-{[(3R)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate

Traditional Name

6-{[(3R)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@H](CC(=O)OC1=C(O)C(C2=CC=C(O)C=C2)=C(OC(=O)C2=CC=CC=C2)C(O)=C1C1=CC=C(O)C=C1)OC(C)=O

InChI Identifier

InChI=1S/C31H26O10/c1-17(39-18(2)32)16-24(35)40-29-25(19-8-12-22(33)13-9-19)28(37)30(41-31(38)21-6-4-3-5-7-21)26(27(29)36)20-10-14-23(34)15-11-20/h3-15,17,33-34,36-37H,16H2,1-2H3/t17-/m1/s1

InChI Key

PCPNXNRHKXNURV-QGZVFWFLSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Pseudomerulius curtisii	LOTUS Database	35616633

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
Terphenyl
Para-terphenyl
Biphenyl
Benzoate ester
Phenol ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Phenoxy compound
Hydroquinone
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	6.9	ChemAxon
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	147.16 m³·mol⁻¹	ChemAxon
Polarizability	57.35 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24626509

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45267464

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{[(3r)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate (NP0238329)

MOL for NP0238329 (6-{[(3r)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate)

3D MOL for NP0238329 (6-{[(3r)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate)

3D SDF for NP0238329 (6-{[(3r)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate)

3D-SDF for NP0238329 (6-{[(3r)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate)

PDB for NP0238329 (6-{[(3r)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate)

3D PDB for NP0238329 (6-{[(3r)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate)

SMILES for NP0238329 (6-{[(3r)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate)

INCHI for NP0238329 (6-{[(3r)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate)

Structure for NP0238329 (6-{[(3r)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate)

3D Structure for NP0238329 (6-{[(3r)-3-(acetyloxy)butanoyl]oxy}-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate)