NP-MRD: Showing NP-Card for epicatechin-(3'-O-7'')-epiafzelechin (NP0027456)

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Record Information

Version

2.0

Created at

2021-06-19 19:36:33 UTC

Updated at

2021-06-29 23:53:35 UTC

NP-MRD ID

NP0027456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

epicatechin-(3'-O-7'')-epiafzelechin

Provided By

JEOL Database JEOL Logo

Description

epicatechin-(3'-O-7'')-epiafzelechin is found in Periploca aphylla. epicatechin-(3'-O-7'')-epiafzelechin was first documented in 2004 (Aziz-ur-Rehman, et al.). Based on a literature review very few articles have been published on CHEMBL510799.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121363D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192121363D          

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M  END
> <DATABASE_ID>
NP0027456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C([H])=C(O[H])C(OC4=C([H])C(O[H])=C5C(O[C@]([H])(C6=C([H])C([H])=C(O[H])C(O[H])=C6[H])[C@]([H])(O[H])C5([H])[H])=C4[H])=C3[H])[C@]([H])(O[H])C2([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O11/c31-15-7-21(34)17-11-25(38)30(40-26(17)8-15)14-2-4-20(33)28(6-14)39-16-9-22(35)18-12-24(37)29(41-27(18)10-16)13-1-3-19(32)23(36)5-13/h1-10,24-25,29-38H,11-12H2/t24-,25-,29-,30-/m1/s1

> <INCHI_KEY>
CJIVSFGUROCBPU-XSLCZBKOSA-N

> <FORMULA>
C30H26O11

> <MOLECULAR_WEIGHT>
562.527

> <EXACT_MASS>
562.147511657

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
56.726504960745174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-(3-{[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.724386041

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.88494730386041

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.243254970181045

> <JCHEM_PKA_STRONGEST_BASIC>
-3.291038802433671

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
144.22039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(3-{[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0      -2.554   4.109   0.714  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.206   3.996   0.893  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.507   4.855   1.731  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.870   4.684   1.898  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.475   5.577   2.737  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.562   3.655   1.245  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.832   2.829   0.378  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.544   2.988   0.211  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.376   1.790  -0.324  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.807   1.808  -0.447  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.207   0.501  -1.110  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.105   0.489  -2.188  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.398  -0.705  -2.852  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.776  -1.884  -2.457  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.068  -3.024  -3.154  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.875  -1.900  -1.391  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.303  -3.118  -1.083  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.103  -3.138  -0.408  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.006  -4.015   0.670  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.180  -4.076   1.399  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.290  -4.931   2.459  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.277  -3.267   1.072  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.180  -2.427  -0.044  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.002  -2.375  -0.792  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.179  -1.585  -0.454  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.476  -1.886   0.082  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.442  -0.767  -0.291  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.773  -1.083  -0.627  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.686  -0.078  -0.950  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.271   1.244  -0.929  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.165   2.229  -1.241  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.963   1.579  -0.590  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.639   2.907  -0.577  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.044   0.584  -0.274  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.451  -2.130   1.605  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.977  -0.998   2.352  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.537  -3.318   1.896  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.634  -0.715  -0.694  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.478   2.050   0.915  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.127   1.062   1.896  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.041   3.423   1.436  0.00  0.00           C+0
HETATM   42  H   UNK     0      -2.861   4.875   1.234  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.008   5.656   2.265  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.424   5.387   2.803  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.085   2.323  -0.455  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.062   2.627  -1.134  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.571   1.409  -2.534  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.090  -0.712  -3.689  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.531  -3.733  -2.753  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.861  -4.629   0.935  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.568  -5.362   2.608  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.049  -1.719  -1.657  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.820  -2.798  -0.426  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.108  -2.119  -0.647  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.710  -0.322  -1.215  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.640   3.053  -1.182  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.727   3.017  -0.234  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.021   0.840  -0.015  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.456  -2.352   1.983  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.609  -0.273   2.211  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.283  -3.330   2.963  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.060  -4.250   1.651  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.965  -0.712   0.163  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.570   2.023   0.822  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.156   0.961   1.870  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.289   3.492   2.502  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.579   4.210   0.896  0.00  0.00           H+0
CONECT    1    2   42                                                       
CONECT    2    3    8    1                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   44                                                       
CONECT    6    4    7   41                                                  
CONECT    7    8    6    9                                                  
CONECT    8    2    7   45                                                  
CONECT    9    7   10                                                       
CONECT   10   39    9   11   46                                             
CONECT   11   38   12   10                                                  
CONECT   12   11   13   47                                                  
CONECT   13   14   12   48                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14   49                                                       
CONECT   16   38   14   17                                                  
CONECT   17   18   16                                                       
CONECT   18   17   24   19                                                  
CONECT   19   18   20   50                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   51                                                       
CONECT   22   23   20   37                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   18   52                                                  
CONECT   25   26   23                                                       
CONECT   26   35   27   25   53                                             
CONECT   27   28   26   34                                                  
CONECT   28   27   29   54                                                  
CONECT   29   30   28   55                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30   56                                                       
CONECT   32   34   30   33                                                  
CONECT   33   32   57                                                       
CONECT   34   27   32   58                                                  
CONECT   35   37   26   36   59                                             
CONECT   36   35   60                                                       
CONECT   37   35   22   61   62                                             
CONECT   38   11   16   63                                                  
CONECT   39   41   10   40   64                                             
CONECT   40   39   65                                                       
CONECT   41    6   39   66   67                                             
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    5                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   19                                                            
CONECT   51   21                                                            
CONECT   52   24                                                            
CONECT   53   26                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   31                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   36                                                            
CONECT   61   37                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
CONECT   64   39                                                            
CONECT   65   40                                                            
CONECT   66   41                                                            
CONECT   67   41                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

RDKit          3D

67 72  0  0  0  0  0  0  0  0999 V2000
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 33 57  1  0
M  END

View in JSmol

Synonyms

Value	Source
Epicatechin-(3'-O-7'')-epiafzelechin	MeSH

Chemical Formula

C₃₀H₂₆O₁₁

Average Mass

562.5270 Da

Monoisotopic Mass

562.14751 Da

IUPAC Name

(2R,3R)-2-(3-{[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

(2R,3R)-2-(3-{[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C([H])=C(O[H])C(OC4=C([H])C(O[H])=C5C(O[C@]([H])(C6=C([H])C([H])=C(O[H])C(O[H])=C6[H])[C@]([H])(O[H])C5([H])[H])=C4[H])=C3[H])[C@]([H])(O[H])C2([H])[H])=C1[H]

InChI Identifier

InChI=1S/C30H26O11/c31-15-7-21(34)17-11-25(38)30(40-26(17)8-15)14-2-4-20(33)28(6-14)39-16-9-22(35)18-12-24(37)29(41-27(18)10-16)13-1-3-19(32)23(36)5-13/h1-10,24-25,29-38H,11-12H2/t24-,25-,29-,30-/m1/s1

InChI Key

CJIVSFGUROCBPU-XSLCZBKOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Periploca aphylla	JEOL database	Aziz-ur-Rehman, et al, J. Nat. Prod. 67, 1450 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Oxyneolignan skeleton
Diaryl ether
Chromane
Benzopyran
1-benzopyran
Phenol ether
Catechol
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.81	ALOGPS
logP	3.72	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.24	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	144.22 m³·mol⁻¹	ChemAxon
Polarizability	56.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

9378872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11203804

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Aziz-ur-Rehman, et al. (2004). Aziz-ur-Rehman, et al, J. Nat. Prod. 67, 1450 (2004). J. Nat. Prod..

Showing NP-Card for epicatechin-(3'-O-7'')-epiafzelechin (NP0027456)

MOL for NP0027456 (epicatechin-(3'-O-7'')-epiafzelechin)

3D MOL for NP0027456 (epicatechin-(3'-O-7'')-epiafzelechin)

3D SDF for NP0027456 (epicatechin-(3'-O-7'')-epiafzelechin)

3D-SDF for NP0027456 (epicatechin-(3'-O-7'')-epiafzelechin)

PDB for NP0027456 (epicatechin-(3'-O-7'')-epiafzelechin)

3D PDB for NP0027456 (epicatechin-(3'-O-7'')-epiafzelechin)

SMILES for NP0027456 (epicatechin-(3'-O-7'')-epiafzelechin)

INCHI for NP0027456 (epicatechin-(3'-O-7'')-epiafzelechin)

Structure for NP0027456 (epicatechin-(3'-O-7'')-epiafzelechin)

3D Structure for NP0027456 (epicatechin-(3'-O-7'')-epiafzelechin)