NP-MRD: Showing NP-Card for Arecatannin A3 (NP0334922)

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Record Information

Version

2.0

Created at

2024-09-10 23:05:02 UTC

Updated at

2024-09-10 23:05:02 UTC

NP-MRD ID

NP0334922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arecatannin A3

Description

Arecatannin A3 was first documented in 2017 (PMID: 28798415). Based on a literature review very few articles have been published on Arecatannin A3.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262301372D          

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  Mrv2104 05262301372D          

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M  END
> <DATABASE_ID>
NP0334922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=C(C7C(O)C(OC8=C(C9C(O)C(OC%10=CC(O)=CC(O)=C9%10)C9=CC(O)=C(O)C=C9)C(O)=CC(O)=C78)C7=CC(O)=C(O)C=C7)C(O)=CC(O)=C56)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54-60(64(98)69(104-74(54)56)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-49(96)67(102-72(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,49,59-71,76-100H,18H2

> <INCHI_KEY>
QRFZGLTZLZZHCM-UHFFFAOYNA-N

> <FORMULA>
C75H62O30

> <MOLECULAR_WEIGHT>
1443.291

> <EXACT_MASS>
1442.332590596

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
138.04667941433027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_LOGP>
7.077659008666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.986253351747136

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.59567349255703

> <JCHEM_PKA_STRONGEST_BASIC>
-5.214622375623987

> <JCHEM_POLAR_SURFACE_AREA>
551.9000000000002

> <JCHEM_REFRACTIVITY>
364.0328999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -3.366  10.925   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.564  11.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.564  13.170   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.911  13.918   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.258  13.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.455  13.918   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.802  13.170   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -11.149  13.918   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.673  13.170   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.673  13.918   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.020  13.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.366  13.918   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.366  15.415   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.020  16.163   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.673  15.415   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.673  16.163   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -9.802  11.673   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.455  10.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.258  11.673   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.911  10.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.911   7.931   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.564   7.183   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.564   5.687   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.366   4.938   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.366   0.448   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.020  -0.299   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.020  -1.795   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.673  -2.544   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.673  -5.687   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.673  -6.435   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.673  -7.931   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.870  -8.680   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.870 -11.673   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.217 -12.422   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.217 -13.918   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.564 -14.666   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.911 -13.918   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.911 -12.422   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.564 -11.673   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.455   9.428   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.366   7.931   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.020   7.183   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.020   5.687   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.673   4.938   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.217   7.183   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.870   7.931   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.673   7.183   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.673   7.931   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.673   9.428   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.673  10.176   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.870   9.428   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.217  10.176   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.455   7.931   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -7.258   7.183   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.258   5.687   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.911   4.938   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.911   3.442   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -0.673   0.448   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.673  -0.299   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.673  -1.795   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.870  -2.544   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       5.911  -0.299   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.564   0.448   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.217  -0.299   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.870   0.448   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.870   1.945   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       3.217   2.693   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.564   1.945   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       5.911   2.693   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -5.911   0.448   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -4.564  -0.299   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.564  -1.795   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -3.366  -2.544   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -3.366  -4.040   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       1.870  -5.687   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       3.217  -6.435   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       3.217  -7.931   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       4.564  -8.680   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       8.455  -6.435   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       7.109  -5.687   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       5.911  -6.435   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       4.564  -5.687   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       4.564  -4.040   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       5.911  -3.292   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       7.109  -4.040   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0       8.455  -3.292   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      -3.366  -5.687   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      -2.020  -6.435   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -2.020  -7.931   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -0.673  -8.680   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      -0.673 -10.176   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      11.149 -12.422   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0       9.802 -11.673   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       8.455 -12.422   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       7.109 -11.673   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       7.109 -10.176   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       8.455  -9.428   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       9.802 -10.176   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      11.149  -9.428   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      -0.673 -11.673   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0       0.673 -12.422   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       0.673 -13.918   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       1.870 -14.666   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0       1.870 -16.163   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       7.109 -14.666   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12    3   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   10   14   16                                                  
CONECT   16   15                                                            
CONECT   17    7   18                                                       
CONECT   18   17   19   40                                                  
CONECT   19    5   18   20                                                  
CONECT   20    2   19   21                                                  
CONECT   21   20   22   54                                                  
CONECT   22   21   23   41                                                  
CONECT   23   22   24   56                                                  
CONECT   24   23   25   43                                                  
CONECT   25   24   26   71                                                  
CONECT   26   25   27   58                                                  
CONECT   27   26   28   73                                                  
CONECT   28   27   29   60                                                  
CONECT   29   28   30   88                                                  
CONECT   30   29   31   75                                                  
CONECT   31   30   32   90                                                  
CONECT   32   31   33   77                                                  
CONECT   33   32   34  101                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36  103                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38  105                                                  
CONECT   38   37   39   95                                                  
CONECT   39   34   38                                                       
CONECT   40   18                                                            
CONECT   41   22   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   24   42   44                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   42   47   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   46   50   52                                                  
CONECT   52   51                                                            
CONECT   53   54                                                            
CONECT   54   21   53   55                                                  
CONECT   55   54   56                                                       
CONECT   56   23   55   57                                                  
CONECT   57   56                                                            
CONECT   58   26   59                                                       
CONECT   59   58   60   65                                                  
CONECT   60   28   59   61                                                  
CONECT   61   60                                                            
CONECT   62   63                                                            
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   59   64   66                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   63   67   69                                                  
CONECT   69   68                                                            
CONECT   70   71                                                            
CONECT   71   25   70   72                                                  
CONECT   72   71   73                                                       
CONECT   73   27   72   74                                                  
CONECT   74   73                                                            
CONECT   75   30   76                                                       
CONECT   76   75   77   82                                                  
CONECT   77   32   76   78                                                  
CONECT   78   77                                                            
CONECT   79   80                                                            
CONECT   80   79   81   85                                                  
CONECT   81   80   82                                                       
CONECT   82   76   81   83                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   80   84   86                                                  
CONECT   86   85                                                            
CONECT   87   88                                                            
CONECT   88   29   87   89                                                  
CONECT   89   88   90                                                       
CONECT   90   31   89   91                                                  
CONECT   91   90                                                            
CONECT   92   93                                                            
CONECT   93   92   94   98                                                  
CONECT   94   93   95                                                       
CONECT   95   38   94   96                                                  
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   93   97   99                                                  
CONECT   99   98                                                            
CONECT  100  101                                                            
CONECT  101   33  100  102                                                  
CONECT  102  101  103                                                       
CONECT  103   35  102  104                                                  
CONECT  104  103                                                            
CONECT  105   37                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  238    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₅H₆₂O₃₀

Average Mass

1443.2910 Da

Monoisotopic Mass

1442.33259 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1CC2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=C(C7C(O)C(OC8=C(C9C(O)C(OC%10=CC(O)=CC(O)=C9%10)C9=CC(O)=C(O)C=C9)C(O)=CC(O)=C78)C7=CC(O)=C(O)C=C7)C(O)=CC(O)=C56)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54-60(64(98)69(104-74(54)56)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-49(96)67(102-72(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,49,59-71,76-100H,18H2

InChI Key

QRFZGLTZLZZHCM-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	7.08	ChemAxon
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	551.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	364.03 m³·mol⁻¹	ChemAxon
Polarizability	138.05 Å³	ChemAxon
Number of Rings	15	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takanashi K, Suda M, Matsumoto K, Ishihara C, Toda K, Kawaguchi K, Senga S, Kobayashi N, Ichikawa M, Katoh M, Hattori Y, Kawahara SI, Umezawa K, Fujii H, Makabe H: Epicatechin oligomers longer than trimers have anti-cancer activities, but not the catechin counterparts. Sci Rep. 2017 Aug 10;7(1):7791. doi: 10.1038/s41598-017-08059-x. [PubMed:28798415 ]

Showing NP-Card for Arecatannin A3 (NP0334922)

MOL for NP0334922 (Arecatannin A3)

3D MOL for NP0334922 (Arecatannin A3)

3D SDF for NP0334922 (Arecatannin A3)

3D-SDF for NP0334922 (Arecatannin A3)

PDB for NP0334922 (Arecatannin A3)

3D PDB for NP0334922 (Arecatannin A3)

SMILES for NP0334922 (Arecatannin A3)

INCHI for NP0334922 (Arecatannin A3)

Structure for NP0334922 (Arecatannin A3)

3D Structure for NP0334922 (Arecatannin A3)