NP-MRD: Showing NP-Card for 2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid (NP0149719)

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Record Information

Version

2.0

Created at

2022-09-02 05:38:57 UTC

Updated at

2022-09-02 05:38:57 UTC

NP-MRD ID

NP0149719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid

Description

2-Hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-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). 2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid is found in Hypotrachyna neodamaziana. 2-Hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241516502D          

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M  END

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M  END


  Mrv1533004241516502D          

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  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C(C(=O)OC2=CC(C)=C(C(=O)OC3=CC(C)=C(C(O)=O)C(O)=C3)C(O)=C2)C(C)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H26O11/c1-12-7-15(9-17(28)21(12)25(30)31)37-26(32)22-13(2)8-16(10-18(22)29)38-27(33)23-14(3)24(36-6)20(35-5)11-19(23)34-4/h7-11,28-29H,1-6H3,(H,30,31)

> <INCHI_KEY>
IXIBXLAOWWBSTB-UHFFFAOYSA-N

> <FORMULA>
C27H26O11

> <MOLECULAR_WEIGHT>
526.494

> <EXACT_MASS>
526.147511657

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
54.25176703150521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
6.713819277

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.261602013736873

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8407053085610556

> <JCHEM_PKA_STRONGEST_BASIC>
-4.363701588887072

> <JCHEM_POLAR_SURFACE_AREA>
158.04999999999998

> <JCHEM_REFRACTIVITY>
135.39499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         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       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668 -30.030   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002 -30.800   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335 -30.800   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001 -28.490   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667 -21.560   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   38  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   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   34                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   31                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   20                                                       
CONECT   31   16   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   12                                                       
CONECT   34    8   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    3   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoate	Generator

Chemical Formula

C₂₇H₂₆O₁₁

Average Mass

526.4940 Da

Monoisotopic Mass

526.14751 Da

IUPAC Name

2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid

Traditional Name

2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(C(=O)OC2=CC(C)=C(C(=O)OC3=CC(C)=C(C(O)=O)C(O)=C3)C(O)=C2)C(C)=C1OC

InChI Identifier

InChI=1S/C27H26O11/c1-12-7-15(9-17(28)21(12)25(30)31)37-26(32)22-13(2)8-16(10-18(22)29)38-27(33)23-14(3)24(36-6)20(35-5)11-19(23)34-4/h7-11,28-29H,1-6H3,(H,30,31)

InChI Key

IXIBXLAOWWBSTB-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

Species Name	Source	Reference
Hypotrachyna neodamaziana	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
O-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
O-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Benzoate ester
Phenol ester
Salicylic acid or derivatives
Salicylic acid
Tricarboxylic acid or derivatives
Benzoic acid
Benzoic acid or derivatives
Benzoyl
Phenol ether
Phenoxy compound
M-cresol
Methoxybenzene
Anisole
Toluene
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Ether
Organooxygen compound
Organic oxygen 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	4.36	ALOGPS
logP	6.71	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	158.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	135.4 m³·mol⁻¹	ChemAxon
Polarizability	54.25 Å³	ChemAxon
Number of Rings	3	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid (NP0149719)

MOL for NP0149719 (2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid)

3D MOL for NP0149719 (2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid)

3D SDF for NP0149719 (2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid)

3D-SDF for NP0149719 (2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid)

PDB for NP0149719 (2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid)

3D PDB for NP0149719 (2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid)

SMILES for NP0149719 (2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid)

INCHI for NP0149719 (2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid)

Structure for NP0149719 (2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid)

3D Structure for NP0149719 (2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyloxy)benzoyloxy]-6-methylbenzoic acid)