NP-MRD: Showing NP-Card for 3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate (NP0199597)

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Record Information

Version

2.0

Created at

2022-09-04 18:16:25 UTC

Updated at

2022-09-04 18:16:25 UTC

NP-MRD ID

NP0199597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate

Description

3,3'-Dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond. 3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate is found in Cassia fistula. Based on a literature review very few articles have been published on 3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220162D          

 42 45  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309042220162D          

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    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
   -2.1434   -3.7125    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
   -1.4289   -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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 13 24  2  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 30 41  2  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=C(OC)C(C(=O)OCC2=CC=CC=C2)=C1O)C1=CC(OC)=C(O)C(C(=O)OCC2=CC=CC=C2)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O10/c1-37-23-15-21(29(39-3)25(27(23)33)31(35)41-17-19-11-7-5-8-12-19)22-16-24(38-2)28(34)26(30(22)40-4)32(36)42-18-20-13-9-6-10-14-20/h5-16,33-34H,17-18H2,1-4H3

> <INCHI_KEY>
YBWNMPUHWSZVNY-UHFFFAOYSA-N

> <FORMULA>
C32H30O10

> <MOLECULAR_WEIGHT>
574.582

> <EXACT_MASS>
574.183897166

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.74964369508343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate

> <JCHEM_LOGP>
7.138555634666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.596243744291963

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.915258444138859

> <JCHEM_PKA_STRONGEST_BASIC>
-3.19085183388818

> <JCHEM_POLAR_SURFACE_AREA>
129.98000000000002

> <JCHEM_REFRACTIVITY>
154.28459999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate

> <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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   24                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   13    6   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    5   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   41                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   30    3   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
3,3'-Dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylic acid	Generator

Chemical Formula

C₃₂H₃₀O₁₀

Average Mass

574.5820 Da

Monoisotopic Mass

574.18390 Da

IUPAC Name

3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate

Traditional Name

3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC1=CC(=C(OC)C(C(=O)OCC2=CC=CC=C2)=C1O)C1=CC(OC)=C(O)C(C(=O)OCC2=CC=CC=C2)=C1OC

InChI Identifier

InChI=1S/C32H30O10/c1-37-23-15-21(29(39-3)25(27(23)33)31(35)41-17-19-11-7-5-8-12-19)22-16-24(38-2)28(34)26(30(22)40-4)32(36)42-18-20-13-9-6-10-14-20/h5-16,33-34H,17-18H2,1-4H3

InChI Key

YBWNMPUHWSZVNY-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
Cassia fistula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenols

Direct Parent

Biphenols

Alternative Parents

Substituents

Biphenol
Biphenyl
O-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
O-methoxybenzoic acid or derivatives
Benzoate ester
Benzyloxycarbonyl
Methoxyphenol
Salicylic acid or derivatives
Dimethoxybenzene
P-dimethoxybenzene
Benzoic acid or derivatives
Phenol ether
Methoxybenzene
Benzoyl
Anisole
Phenoxy compound
Alkyl aryl ether
Phenol
Dicarboxylic acid or derivatives
Vinylogous acid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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
logP	7.14	ChemAxon
pKa (Strongest Acidic)	9.92	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.98 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	154.28 m³·mol⁻¹	ChemAxon
Polarizability	58.75 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

28289610

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162971728

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'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate (NP0199597)

MOL for NP0199597 (3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

3D MOL for NP0199597 (3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

3D SDF for NP0199597 (3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

3D-SDF for NP0199597 (3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

PDB for NP0199597 (3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

3D PDB for NP0199597 (3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

SMILES for NP0199597 (3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

INCHI for NP0199597 (3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

Structure for NP0199597 (3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

3D Structure for NP0199597 (3,3'-dibenzyl 4,4'-dihydroxy-2,2',5,5'-tetramethoxy-[1,1'-biphenyl]-3,3'-dicarboxylate)