NP-MRD: Showing NP-Card for 3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate (NP0150887)

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Record Information

Version

2.0

Created at

2022-09-02 07:07:22 UTC

Updated at

2022-09-02 07:07:23 UTC

NP-MRD ID

NP0150887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate

Description

2-Hydroxy-5-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy]-4,6-dimethylbenzoic acid 3-hydroxy-2,5-dimethylphenyl ester 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). 3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate is found in Cladosporium uredinicola. Based on a literature review very few articles have been published on 2-Hydroxy-5-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy]-4,6-dimethylbenzoic acid 3-hydroxy-2,5-dimethylphenyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022209072D          

 34 36  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    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
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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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   -2.3669    0.5670    0.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -0.6272    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022209072D          

 34 36  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0150887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C(C)C(OC(=O)C2=C(O)C=C(C)C(OC(=O)C3=C(C)C=C(O)C(C)=C3O)=C2C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O8/c1-11-7-17(27)14(4)20(8-11)33-26(32)22-16(6)24(13(3)10-19(22)29)34-25(31)21-12(2)9-18(28)15(5)23(21)30/h7-10,27-30H,1-6H3

> <INCHI_KEY>
QNSNYBUBVBBLMB-UHFFFAOYSA-N

> <FORMULA>
C26H26O8

> <MOLECULAR_WEIGHT>
466.486

> <EXACT_MASS>
466.162767797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.83780170942009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
8.462383690666668

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.496824204340152

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.887803933563827

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9844067055547283

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
127.83459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   32                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   31                                                  
CONECT   31   30                                                            
CONECT   32   18   12   33                                                  
CONECT   33   32                                                            
CONECT   34    8    2                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-5-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy]-4,6-dimethylbenzoate 3-hydroxy-2,5-dimethylphenyl ester	Generator

Chemical Formula

C₂₆H₂₆O₈

Average Mass

466.4860 Da

Monoisotopic Mass

466.16277 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C(C)C(OC(=O)C2=C(O)C=C(C)C(OC(=O)C3=C(C)C=C(O)C(C)=C3O)=C2C)=C1

InChI Identifier

InChI=1S/C26H26O8/c1-11-7-17(27)14(4)20(8-11)33-26(32)22-16(6)24(13(3)10-19(22)29)34-25(31)21-12(2)9-18(28)15(5)23(21)30/h7-10,27-30H,1-6H3

InChI Key

QNSNYBUBVBBLMB-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
Cladosporium uredinicola	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
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Phenol ester
Salicylic acid or derivatives
P-xylenol
Xylenol
Benzoic acid or derivatives
Phenoxy compound
M-cresol
Benzoyl
O-cresol
Resorcinol
P-xylene
M-xylene
Xylene
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
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	4.28	ALOGPS
logS	-5.2	ALOGPS

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

53327802

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate (NP0150887)

MOL for NP0150887 (3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate)

3D MOL for NP0150887 (3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate)

3D SDF for NP0150887 (3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate)

3D-SDF for NP0150887 (3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate)

PDB for NP0150887 (3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate)

3D PDB for NP0150887 (3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate)

SMILES for NP0150887 (3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate)

INCHI for NP0150887 (3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate)

Structure for NP0150887 (3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate)

3D Structure for NP0150887 (3-hydroxy-2,5-dimethylphenyl 3-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-6-hydroxy-2,4-dimethylbenzoate)