NP-MRD: Showing NP-Card for 1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one (NP0198146)

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Record Information

Version

2.0

Created at

2022-09-04 16:32:21 UTC

Updated at

2022-09-04 16:32:22 UTC

NP-MRD ID

NP0198146

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one

Description

1,1'-(2,2',4,4',6,6'-Hexahydroxybiphenyl-3,3'-diyl)bis[3-(4-methoxyphenyl)propan-1-one] belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. 1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one is found in Iryanthera sagotiana. Based on a literature review very few articles have been published on 1,1'-(2,2',4,4',6,6'-Hexahydroxybiphenyl-3,3'-diyl)bis[3-(4-methoxyphenyl)propan-1-one].

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218322D          

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  Mrv1652309042218322D          

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   -0.0000  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    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
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 36  1  0  0  0  0
 24 37  2  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  0  0  0  0
 17 39  2  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  2  0  0  0  0
  3 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198146

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CCC(=O)C2=C(O)C(=C(O)C=C2O)C2=C(O)C(C(=O)CCC3=CC=C(OC)C=C3)=C(O)C=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O10/c1-41-19-9-3-17(4-10-19)7-13-21(33)27-23(35)15-25(37)29(31(27)39)30-26(38)16-24(36)28(32(30)40)22(34)14-8-18-5-11-20(42-2)12-6-18/h3-6,9-12,15-16,35-40H,7-8,13-14H2,1-2H3

> <INCHI_KEY>
AVUQGEOVXSSTPT-UHFFFAOYSA-N

> <FORMULA>
C32H30O10

> <MOLECULAR_WEIGHT>
574.582

> <EXACT_MASS>
574.183897166

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
59.96193861321425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one

> <JCHEM_LOGP>
7.7568487233333325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.985692969809641

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.191009751939826

> <JCHEM_PKA_STRONGEST_BASIC>
-4.612585990076627

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
155.45739999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000 -21.560   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668 -25.410   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001 -30.030   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334 -30.030   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.000 -27.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334 -30.030   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000 -30.800   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.000 -32.340   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334 -33.110   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.334 -34.650   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.000 -35.420   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667 -32.340   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667 -30.800   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334 -25.410   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   39                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   39                                                  
CONECT   18   17   19   37                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   37                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35   29                                                       
CONECT   37   24   18   38                                                  
CONECT   38   37                                                            
CONECT   39   17   11   40                                                  
CONECT   40   39                                                            
CONECT   41    6   42                                                       
CONECT   42   41    3                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₀O₁₀

Average Mass

574.5820 Da

Monoisotopic Mass

574.18390 Da

IUPAC Name

1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one

Traditional Name

1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CCC(=O)C2=C(O)C(=C(O)C=C2O)C2=C(O)C(C(=O)CCC3=CC=C(OC)C=C3)=C(O)C=C2O)C=C1

InChI Identifier

InChI=1S/C32H30O10/c1-41-19-9-3-17(4-10-19)7-13-21(33)27-23(35)15-25(37)29(31(27)39)30-26(38)16-24(36)28(32(30)40)22(34)14-8-18-5-11-20(42-2)12-6-18/h3-6,9-12,15-16,35-40H,7-8,13-14H2,1-2H3

InChI Key

AVUQGEOVXSSTPT-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
Iryanthera sagotiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Biphenol
Alkyl-phenylketone
Biphenyl
Butyrophenone
Acylphloroglucinol derivative
Benzenetriol
Phenylketone
Phloroglucinol derivative
Phenoxy compound
Benzoyl
Phenol ether
Anisole
Methoxybenzene
Aryl ketone
Aryl alkyl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Polyol
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	7.76	ChemAxon
pKa (Strongest Acidic)	7.19	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.46 m³·mol⁻¹	ChemAxon
Polarizability	59.96 Å³	ChemAxon
Number of Rings	4	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

101936064

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one (NP0198146)

MOL for NP0198146 (1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one)

3D MOL for NP0198146 (1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one)

3D SDF for NP0198146 (1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one)

3D-SDF for NP0198146 (1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one)

PDB for NP0198146 (1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one)

3D PDB for NP0198146 (1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one)

SMILES for NP0198146 (1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one)

INCHI for NP0198146 (1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one)

Structure for NP0198146 (1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one)

3D Structure for NP0198146 (1-{2,2',4,4',6,6'-hexahydroxy-3'-[3-(4-methoxyphenyl)propanoyl]-[1,1'-biphenyl]-3-yl}-3-(4-methoxyphenyl)propan-1-one)