NP-MRD: Showing NP-Card for 4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid (NP0251601)

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Record Information

Version

2.0

Created at

2022-09-07 14:50:43 UTC

Updated at

2022-09-07 14:50:43 UTC

NP-MRD ID

NP0251601

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid

Description

4-{4-[3-(Acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid 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). Based on a literature review very few articles have been published on 4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216502D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072216502D          

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 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 26 36  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C(OC(C)=O)C(C)=C1C(=O)OC1=CC(C)=C(C(=O)OC2=CC(C)=C(C(O)=O)C(O)=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O12/c1-11-6-15(8-17(29)21(11)25(32)33)38-26(34)22-12(2)7-16(9-18(22)30)39-27(35)23-13(3)24(37-14(4)28)19(31)10-20(23)36-5/h6-10,29-31H,1-5H3,(H,32,33)

> <INCHI_KEY>
JNMPYYUSPCHVNX-UHFFFAOYSA-N

> <FORMULA>
C27H24O12

> <MOLECULAR_WEIGHT>
540.477

> <EXACT_MASS>
540.126776213

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
54.41159928685992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid

> <JCHEM_LOGP>
6.982857460999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.017956816592939

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.840705168916963

> <JCHEM_PKA_STRONGEST_BASIC>
-4.213783922542002

> <JCHEM_POLAR_SURFACE_AREA>
186.11999999999998

> <JCHEM_REFRACTIVITY>
135.58189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    3   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   39                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   37                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   26                                                       
CONECT   37   22   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   18                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Value	Source
4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoate	Generator

Chemical Formula

C₂₇H₂₄O₁₂

Average Mass

540.4770 Da

Monoisotopic Mass

540.12678 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(OC(C)=O)C(C)=C1C(=O)OC1=CC(C)=C(C(=O)OC2=CC(C)=C(C(O)=O)C(O)=C2)C(O)=C1

InChI Identifier

InChI=1S/C27H24O12/c1-11-6-15(8-17(29)21(11)25(32)33)38-26(34)22-12(2)7-16(9-18(22)30)39-27(35)23-13(3)24(37-14(4)28)19(31)10-20(23)36-5/h6-10,29-31H,1-5H3,(H,32,33)

InChI Key

JNMPYYUSPCHVNX-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, 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

Not Available

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
Tetracarboxylic acid or derivatives
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
O-methoxybenzoic acid or derivatives
Benzoate ester
Hydroxybenzoic acid
Methoxyphenol
Phenol ester
Salicylic acid or derivatives
Salicylic acid
Benzoic acid
Benzoic acid or derivatives
Anisole
Methoxybenzene
M-cresol
Benzoyl
Phenol ether
Phenoxy compound
Alkyl aryl ether
Toluene
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
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

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

78436115

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587101

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid (NP0251601)

MOL for NP0251601 (4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid)

3D MOL for NP0251601 (4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid)

3D SDF for NP0251601 (4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid)

3D-SDF for NP0251601 (4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid)

PDB for NP0251601 (4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid)

3D PDB for NP0251601 (4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid)

SMILES for NP0251601 (4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid)

INCHI for NP0251601 (4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid)

Structure for NP0251601 (4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid)

3D Structure for NP0251601 (4-{4-[3-(acetyloxy)-4-hydroxy-6-methoxy-2-methylbenzoyloxy]-2-hydroxy-6-methylbenzoyloxy}-2-hydroxy-6-methylbenzoic acid)