NP-MRD: Showing NP-Card for Avenacin A2 (NP0084652)

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Record Information

Version

2.0

Created at

2022-04-29 05:19:50 UTC

Updated at

2022-04-29 05:19:50 UTC

NP-MRD ID

NP0084652

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Avenacin A2

Description

21-Formyl-17-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]Tricosan-20-yl benzoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Avenacin A2 is found in Avena sativa . 21-Formyl-17-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]Tricosan-20-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251508372D          

 75 84  0  0  0  0            999 V2000
    1.6701   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 18  1  0  0  0  0
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  2 74  1  0  0  0  0
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M  END

     RDKit          3D

155164  0  0  0  0  0  0  0  0999 V2000
    7.4162   -0.5257   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    0.5618   -0.5185 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1012    1.4808    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251508372D          

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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  4 41  1  0  0  0  0
 21 41  1  0  0  0  0
 39 41  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 48 57  1  0  0  0  0
 57 58  1  0  0  0  0
 46 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 43 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 63 72  1  0  0  0  0
 72 73  1  0  0  0  0
  2 74  1  0  0  0  0
 74 75  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084652

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CC2C34OC3CC3C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC3(C)C4(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C54H80O21/c1-48(23-57)17-31-50(3,19-35(48)72-44(67)25-10-8-7-9-11-25)32(59)18-53(6)52(5)15-12-29-49(2,30(52)16-34-54(31,53)75-34)14-13-33(51(29,4)24-58)73-47-43(74-46-42(66)40(64)37(61)27(21-56)70-46)38(62)28(22-68-47)71-45-41(65)39(63)36(60)26(20-55)69-45/h7-11,23,26-43,45-47,55-56,58-66H,12-22,24H2,1-6H3

> <INCHI_KEY>
WFOVENUXZAPSIJ-UHFFFAOYSA-N

> <FORMULA>
C54H80O21

> <MOLECULAR_WEIGHT>
1065.213

> <EXACT_MASS>
1064.519209596

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
112.8491638126056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21-formyl-17-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl benzoate

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
-0.08201484433332862

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.358275480633573

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.873923171559134

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873387

> <JCHEM_POLAR_SURFACE_AREA>
333.81

> <JCHEM_REFRACTIVITY>
257.05670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21-formyl-17-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       3.118  -3.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.255  -1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.485  -0.206   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.055  -0.206   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.255   1.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.485   2.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.255   3.795   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.795   3.795   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.565   2.461   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.795   1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.105   2.461   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.886   1.325   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.495   1.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.035   1.127   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.805  -0.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.345  -0.206   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.077   1.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.792   0.320   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.059   1.837   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.115  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.345  -2.874   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.805  -2.874   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.035  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.265  -2.874   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.645  -2.874   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.655  -1.540   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.425  -2.874   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      19.965  -2.874   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      20.735  -4.207   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.965  -5.541   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      20.735  -6.875   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      22.275  -6.875   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      23.045  -5.541   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      24.585  -5.541   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.355  -4.207   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      24.585  -2.874   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      25.355  -6.875   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      26.895  -6.875   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      24.585  -8.208   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      25.355  -9.542   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      23.045  -8.208   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      22.275  -9.542   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      18.425  -5.541   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      17.655  -6.875   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      17.655  -4.207   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      16.115  -4.207   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      15.345  -5.541   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      16.115  -6.875   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      15.345  -8.208   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      16.115  -9.542   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      15.345 -10.876   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      13.805  -8.208   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      13.035  -9.542   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      13.035  -6.875   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      11.495  -6.875   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      13.805  -5.541   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      13.035  -4.207   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       4.832  -4.390   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       3.652  -5.380   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   74                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   41                                                  
CONECT    5    4    6    7   18                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   41                                             
CONECT   22   21                                                            
CONECT   23   21   24   25   37                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29   30   32                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   28   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   27   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   23   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   41                                                       
CONECT   41   40    4   21   39                                             
CONECT   42   32   43                                                       
CONECT   43   42   44   61                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   59                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   48   58                                                  
CONECT   58   57                                                            
CONECT   59   46   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   43   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   72                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   68                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   65   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   63   73                                                  
CONECT   73   72                                                            
CONECT   74    2   75                                                       
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  168    0
END

View in JSmol

Synonyms

Value	Source
21-Formyl-17-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0,.0,.0,.0,]tricosan-20-yl benzoic acid	Generator
21-Formyl-17-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl benzoic acid	Generator

Chemical Formula

C₅₄H₈₀O₂₁

Average Mass

1065.2130 Da

Monoisotopic Mass

1064.51921 Da

IUPAC Name

21-formyl-17-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(CC2C34OC3CC3C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC3(C)C4(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1)C=O

InChI Identifier

InChI=1S/C54H80O21/c1-48(23-57)17-31-50(3,19-35(48)72-44(67)25-10-8-7-9-11-25)32(59)18-53(6)52(5)15-12-29-49(2,30(52)16-34-54(31,53)75-34)14-13-33(51(29,4)24-58)73-47-43(74-46-42(66)40(64)37(61)27(21-56)70-46)38(62)28(22-68-47)71-45-41(65)39(63)36(60)26(20-55)69-45/h7-11,23,26-43,45-47,55-56,58-66H,12-22,24H2,1-6H3

InChI Key

WFOVENUXZAPSIJ-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, 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
Avena sativa L.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Monocyclic benzene moiety
Benzenoid
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Ether
Oxirane
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Primary alcohol
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	1.18	ALOGPS
logP	-0.082	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	333.81 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	257.06 m³·mol⁻¹	ChemAxon
Polarizability	112.85 Å³	ChemAxon
Number of Rings	10	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

Not Available

Showing NP-Card for Avenacin A2 (NP0084652)

MOL for NP0084652 (Avenacin A2)

3D MOL for NP0084652 (Avenacin A2)

3D SDF for NP0084652 (Avenacin A2)

3D-SDF for NP0084652 (Avenacin A2)

PDB for NP0084652 (Avenacin A2)

3D PDB for NP0084652 (Avenacin A2)

SMILES for NP0084652 (Avenacin A2)

INCHI for NP0084652 (Avenacin A2)

Structure for NP0084652 (Avenacin A2)

3D Structure for NP0084652 (Avenacin A2)