NP-MRD: Showing NP-Card for 3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde (NP0257076)

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Record Information

Version

2.0

Created at

2022-09-07 22:06:10 UTC

Updated at

2022-09-07 22:06:10 UTC

NP-MRD ID

NP0257076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde

Description

CHEMBL603110 belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde is found in Eucalyptus saligna. Based on a literature review very few articles have been published on CHEMBL603110.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082200062D          

 35 36  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   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
   -2.1434   -6.1875    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
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   -4.2868   -4.9500    0.0000 O   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
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   -5.0013   -6.1875    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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 34 35  1  0  0  0  0
M  END

     RDKit          3D

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    2.5810   -2.0891   -2.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -3.2563   -2.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -1.4809   -1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0269   -1.0986   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -0.0346   -2.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219    0.1743   -3.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    0.7997   -2.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899    1.9045   -3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364    2.7155   -3.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171    0.5662   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    1.3499   -1.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2290    2.6750    3.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0821    0.6094    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4625    2.8460    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9524    3.2084    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -0.3854   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6226   -3.6594   -3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265   -2.9649   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -2.2644   -3.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 63  1  0
M  END


  Mrv1652309082200062D          

 35 36  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0257076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)C1=C(O)C(C=O)=C(O)C(CC2=C(O)C(C=O)=C(O)C(C(=O)CC(C)C)=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O10/c1-10(2)5-16(28)18-22(32)12(20(30)14(8-26)24(18)34)7-13-21(31)15(9-27)25(35)19(23(13)33)17(29)6-11(3)4/h8-11,30-35H,5-7H2,1-4H3

> <INCHI_KEY>
JINZJFKZMGSFPI-UHFFFAOYSA-N

> <FORMULA>
C25H28O10

> <MOLECULAR_WEIGHT>
488.489

> <EXACT_MASS>
488.168247102

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.73456919128288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde

> <JCHEM_LOGP>
8.848194856333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
5.788534878890355

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.43148320735801

> <JCHEM_PKA_STRONGEST_BASIC>
-5.399143252746918

> <JCHEM_POLAR_SURFACE_AREA>
189.65999999999997

> <JCHEM_REFRACTIVITY>
129.20719999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.136  -7.861   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335  -9.240   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      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+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   34                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   25   17   33                                                  
CONECT   33   32                                                            
CONECT   34   15    7   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₁₀

Average Mass

488.4890 Da

Monoisotopic Mass

488.16825 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)C1=C(O)C(C=O)=C(O)C(CC2=C(O)C(C=O)=C(O)C(C(=O)CC(C)C)=C2O)=C1O

InChI Identifier

InChI=1S/C25H28O10/c1-10(2)5-16(28)18-22(32)12(20(30)14(8-26)24(18)34)7-13-21(31)15(9-27)25(35)19(23(13)33)17(29)6-11(3)4/h8-11,30-35H,5-7H2,1-4H3

InChI Key

JINZJFKZMGSFPI-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
Eucalyptus saligna	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Alkyl-phenylketone
Diphenylmethane
Acylphloroglucinol derivative
Butyrophenone
Benzenetriol
Phenylketone
Hydroxybenzaldehyde
Phloroglucinol derivative
Benzaldehyde
Benzoyl
Aryl alkyl ketone
Aryl ketone
Phenol
Aryl-aldehyde
Vinylogous acid
Ketone
Polyol
Organooxygen compound
Hydrocarbon derivative
Aldehyde
Organic oxide
Organic oxygen compound
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

24652127

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46233122

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde (NP0257076)

MOL for NP0257076 (3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde)

3D MOL for NP0257076 (3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde)

3D SDF for NP0257076 (3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde)

3D-SDF for NP0257076 (3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde)

PDB for NP0257076 (3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde)

3D PDB for NP0257076 (3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde)

SMILES for NP0257076 (3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde)

INCHI for NP0257076 (3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde)

Structure for NP0257076 (3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde)

3D Structure for NP0257076 (3-{[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde)