NP-MRD: Showing NP-Card for Thielavin E (NP0061022)

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Record Information

Version

2.0

Created at

2022-04-28 05:58:06 UTC

Updated at

2022-04-28 05:58:06 UTC

NP-MRD ID

NP0061022

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thielavin E

Description

4-[4-(2,4-Dihydroxy-3,6-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoyloxy]-2-methoxy-3,6-dimethylbenzoic 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). Thielavin E is found in Pseudothielavia terricola. Based on a literature review very few articles have been published on 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoyloxy]-2-methoxy-3,6-dimethylbenzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207582D          

 40 42  0  0  0  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 38  1  0  0  0  0
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  1 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282207582D          

 40 42  0  0  0  0            999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 27 37  1  0  0  0  0
 15 38  1  0  0  0  0
 14 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061022

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(O)C(C)=C(O)C=C3C)C(C)=C2OC)=CC(C)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O10/c1-12-10-19(31)16(5)24(32)21(12)29(35)40-25-15(4)14(3)23(27(38-9)18(25)7)30(36)39-20-11-13(2)22(28(33)34)26(37-8)17(20)6/h10-11,31-32H,1-9H3,(H,33,34)

> <INCHI_KEY>
NZIWSCWIPUXUNJ-UHFFFAOYSA-N

> <FORMULA>
C30H32O10

> <MOLECULAR_WEIGHT>
552.576

> <EXACT_MASS>
552.19954723

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.99242174323166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoyloxy]-2-methoxy-3,6-dimethylbenzoic acid

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
8.2751761

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.051981215098047

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7818074904368175

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9844124419262767

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
149.09660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoyloxy]-2-methoxy-3,6-dimethylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2    6   40                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    3                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   39                                                  
CONECT   15   14   16   38                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32                                                            
CONECT   34   28   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   27                                                            
CONECT   38   15                                                            
CONECT   39   14                                                            
CONECT   40    1                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Value	Source
4-[4-(2,4-Dihydroxy-3,6-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoyloxy]-2-methoxy-3,6-dimethylbenzoate	Generator

Chemical Formula

C₃₀H₃₂O₁₀

Average Mass

552.5760 Da

Monoisotopic Mass

552.19955 Da

IUPAC Name

4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoyloxy]-2-methoxy-3,6-dimethylbenzoic acid

Traditional Name

4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoyloxy]-2-methoxy-3,6-dimethylbenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(O)C(C)=C(O)C=C3C)C(C)=C2OC)=CC(C)=C1C(O)=O

InChI Identifier

InChI=1S/C30H32O10/c1-12-10-19(31)16(5)24(32)21(12)29(35)40-25-15(4)14(3)23(27(38-9)18(25)7)30(36)39-20-11-13(2)22(28(33)34)26(37-8)17(20)6/h10-11,31-32H,1-9H3,(H,33,34)

InChI Key

NZIWSCWIPUXUNJ-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
Pseudothielavia terricola	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
O-methoxybenzoic acid or derivatives
Benzoate ester
Phenol ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
P-xylenol
Xylenol
Tricarboxylic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
M-cresol
P-xylene
O-cresol
Xylene
Phenol ether
Resorcinol
Methoxybenzene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen 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	4.71	ALOGPS
logP	8.28	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	149.1 m³·mol⁻¹	ChemAxon
Polarizability	58.99 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

C00015111

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

163105321

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Thielavin E (NP0061022)

MOL for NP0061022 (Thielavin E)

3D MOL for NP0061022 (Thielavin E)

3D SDF for NP0061022 (Thielavin E)

3D-SDF for NP0061022 (Thielavin E)

PDB for NP0061022 (Thielavin E)

3D PDB for NP0061022 (Thielavin E)

SMILES for NP0061022 (Thielavin E)

INCHI for NP0061022 (Thielavin E)

Structure for NP0061022 (Thielavin E)

3D Structure for NP0061022 (Thielavin E)