NP-MRD: Showing NP-Card for Licoagrone (NP0060837)

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Record Information

Version

2.0

Created at

2022-04-28 05:49:22 UTC

Updated at

2022-04-28 05:49:22 UTC

NP-MRD ID

NP0060837

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Licoagrone

Description

(2R)-2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Licoagrone is found in Glycyrrhiza glabra . Based on a literature review very few articles have been published on (2R)-2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207492D          

 55 60  0  0  1  0            999 V2000
   -5.4212   -2.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6762   -1.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   -2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143   -2.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372   -2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -2.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6831    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 17 33  1  1  0  0  0
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 33 35  1  0  0  0  0
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  2 55  1  0  0  0  0
M  END

     RDKit          3D

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M  END


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  2 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060837

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=CC2=C(O[C@](C(=O)C3=CC=C(O)C(CC=C(C)C)=C3)(C2=O)C2=CC(O)=C(O)C=C2\C=C2/OC3=C(CC=C(C)C)C(O)=CC=C3C2=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20-/t45-/m1/s1

> <INCHI_KEY>
MEJLVLSNRYLDSG-IXBLYNQLSA-N

> <FORMULA>
C45H42O10

> <MOLECULAR_WEIGHT>
742.821

> <EXACT_MASS>
742.277797552

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
79.80161533502304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
9.520442110666668

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.426923304357284

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.957703380208635

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901842865985265

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
214.36060000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one

> <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     -10.120  -5.019   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.596  -3.555   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.565  -2.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.059  -2.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.583  -4.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.613  -5.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.043  -4.195   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.138  -5.441   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.567  -2.730   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.102  -2.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.782  -0.748   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.927   0.282   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.606   1.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.142   2.264   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.997   1.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.318  -0.272   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.208  -4.013   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.268  -0.057   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.531  -5.153   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.865  -4.383   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.318  -2.333   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.782  -2.809   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.997  -3.840   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.142  -4.870   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.822  -6.376   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.357  -6.852   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.213  -5.822   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.533  -4.316   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.252  -6.298   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.572  -7.804   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.037  -8.280   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.181  -7.250   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.357  -9.786   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.037  -8.359   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.822   3.771   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.751   2.819   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.813  -1.825   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -10.041  -0.946   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.547  -0.625   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -12.023   0.839   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.530   1.159   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.993   1.984   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.102  -3.235   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   55                                                  
CONECT    3    2    4   50                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   49                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   48                                                  
CONECT   14   13   15   47                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   22   33                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   20                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   24                                                            
CONECT   33   17   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   38                                                            
CONECT   47   14                                                            
CONECT   48   13                                                            
CONECT   49    9    4                                                       
CONECT   50    3   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55    2                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₄₂O₁₀

Average Mass

742.8210 Da

Monoisotopic Mass

742.27780 Da

IUPAC Name

(2R)-2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one

Traditional Name

(2R)-2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC2=C(O[C@](C(=O)C3=CC=C(O)C(CC=C(C)C)=C3)(C2=O)C2=CC(O)=C(O)C=C2\C=C2/OC3=C(CC=C(C)C)C(O)=CC=C3C2=O)C=C1O

InChI Identifier

InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20-/t45-/m1/s1

InChI Key

MEJLVLSNRYLDSG-IXBLYNQLSA-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
Glycyrrhiza glabra	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Aurone
Stilbene
Alkyl-phenylketone
Phenylketone
Coumaran
Benzofuran
Aryl alkyl ketone
Aryl ketone
Catechol
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	6.45	ALOGPS
logP	9.52	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	214.36 m³·mol⁻¹	ChemAxon
Polarizability	79.8 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	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

163037914

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Licoagrone (NP0060837)

MOL for NP0060837 (Licoagrone)

3D MOL for NP0060837 (Licoagrone)

3D SDF for NP0060837 (Licoagrone)

3D-SDF for NP0060837 (Licoagrone)

PDB for NP0060837 (Licoagrone)

3D PDB for NP0060837 (Licoagrone)

SMILES for NP0060837 (Licoagrone)

INCHI for NP0060837 (Licoagrone)

Structure for NP0060837 (Licoagrone)

3D Structure for NP0060837 (Licoagrone)