Np mrd loader

Showing NP-Card for Acutissimin B (NP0046966)

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Record Information
Version2.0
Created at2022-03-17 20:32:25 UTC
Updated at2022-03-17 20:32:25 UTC
NP-MRD IDNP0046966
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcutissimin B
Description Acutissimin B is found in Quercus acutissima .
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046966 (Acutissimin B)


  Mrv0541 02241212582D          

 88 99  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0046966 (Acutissimin B)

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3D SDF for NP0046966 (Acutissimin B)

  Mrv0541 02241212582D          

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    4.8979   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 77 81  1  0  0  0  0
 77 82  1  0  0  0  0
 79 80  1  0  0  0  0
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 80 84  1  0  0  0  0
 81 83  1  0  0  0  0
 38 76  1  0  0  0  0
 78 86  1  0  0  0  0
 86 87  2  0  0  0  0
 86 74  1  0  0  0  0
 82 88  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0046966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O)C1=C(O)C2=C(O[C@@H]([C@@H](O)C2)C2=CC=C(O)C(O)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2/t21-,23?,32-,48+,49?,50?,51?/m0/s1

> <INCHI_KEY>
IGVSILAHFPDUTO-BSBPBZKASA-N

> <FORMULA>
C56H38O31

> <MOLECULAR_WEIGHT>
1206.8823

> <EXACT_MASS>
1206.139704498

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
110.92252770259657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(46R)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
4.265567724333334

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.575686036275114

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.152492445259526

> <JCHEM_PKA_STRONGEST_BASIC>
-6.176142609825296

> <JCHEM_POLAR_SURFACE_AREA>
545.3300000000002

> <JCHEM_REFRACTIVITY>
283.98729999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(46R)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046966 (Acutissimin B)
Download
PDB for NP0046966 (Acutissimin B)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -9.542   4.647   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.082   4.647   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.852   3.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.082   1.980   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.542   1.980   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.772   3.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.631   3.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.321   4.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.861   4.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.861   1.980   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.321   1.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.551   3.314   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -11.852   5.981   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0     -13.392   3.314   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.267   6.146   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.631   5.981   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.551   5.981   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.861   0.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.542   0.440   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.542  -1.100   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.861  -1.100   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -11.082   0.440   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.321   0.440   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -11.055  -9.515   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.389 -10.285   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.389 -11.825   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.055 -12.595   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.721 -11.825   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.721 -10.285   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -13.722  -9.515   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -13.722 -12.595   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -11.055 -14.135   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.388 -12.595   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.054 -11.825   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.388 -14.135   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.054 -14.905   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.720 -14.135   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.720 -12.595   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.721 -14.905   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -7.054 -16.445   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.387 -14.905   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.776  -7.975   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.680  -5.500   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -11.055  -7.975   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.109 -10.285   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.498 -10.285   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.193  -0.165   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.527  -0.935   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.527  -2.475   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.193  -3.245   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.141  -2.475   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.141  -0.935   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.474  -0.165   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.474  -3.245   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.808  -2.475   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.808  -0.935   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.142  -0.165   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.475   2.145   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.142   1.375   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.475  -0.935   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.809  -0.165   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.809   1.375   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.860  -0.165   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.193  -4.785   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.142  -3.245   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.143  -0.935   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       9.143   2.145   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -6.861  -2.475   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -5.528  -3.245   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -4.194  -2.475   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -8.195  -3.245   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -9.529  -2.475   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -7.150  -5.995   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -4.428  -5.828   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -3.011   3.314   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -4.387 -11.825   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -3.053  -9.515   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -4.387 -10.285   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -3.053 -12.595   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -1.719 -11.825   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -1.719 -10.285   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -2.860  -3.245   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -0.386  -9.515   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -0.386 -12.595   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -3.053 -14.135   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -4.387  -8.030   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -5.641  -8.074   0.000  0.00  0.00           O+0
HETATM   88  H   UNK     0      -2.090  -4.579   0.000  0.00  0.00           H+0
CONECT    1    2    6   15                                                  
CONECT    2    1    3   13                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6    9   10                                                  
CONECT    8    9   12   17                                                  
CONECT    9    7    8   16                                                  
CONECT   10    7   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12    8   11   75                                                  
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15    1                                                            
CONECT   16    9                                                            
CONECT   17    8                                                            
CONECT   18   10   21   23                                                  
CONECT   19    5   20   22                                                  
CONECT   20   19   72                                                       
CONECT   21   18   68                                                       
CONECT   22   19                                                            
CONECT   23   18                                                            
CONECT   24   25   29                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   33                                                  
CONECT   29   24   28   42                                                  
CONECT   30   25                                                            
CONECT   31   26                                                            
CONECT   32   27                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33   38   45                                                  
CONECT   35   33   36   39                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   41                                                  
CONECT   38   34   37   76                                                  
CONECT   39   35                                                            
CONECT   40   36                                                            
CONECT   41   37                                                            
CONECT   42   29   43   44                                                  
CONECT   43   42   71                                                       
CONECT   44   42                                                            
CONECT   45   34   73   46                                                  
CONECT   46   45                                                            
CONECT   47   48   52                                                       
CONECT   48   47   49   63                                                  
CONECT   49   48   50   82                                                  
CONECT   50   49   51   64                                                  
CONECT   51   50   52   54                                                  
CONECT   52   47   53   51                                                  
CONECT   53   52   56                                                       
CONECT   54   51   55                                                       
CONECT   55   54   56   65                                                  
CONECT   56   53   55   57                                                  
CONECT   57   56   59   60                                                  
CONECT   58   59   62                                                       
CONECT   59   57   58                                                       
CONECT   60   57   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   58   61   67                                                  
CONECT   63   48                                                            
CONECT   64   50                                                            
CONECT   65   55                                                            
CONECT   66   61                                                            
CONECT   67   62                                                            
CONECT   68   69   71   21                                                  
CONECT   69   68   70   73                                                  
CONECT   70   69   82   74                                                  
CONECT   71   68   72   43                                                  
CONECT   72   71   20                                                       
CONECT   73   45   69                                                       
CONECT   74   70   86                                                       
CONECT   75   12                                                            
CONECT   76   78   79   38                                                  
CONECT   77   78   81   82                                                  
CONECT   78   76   77   86                                                  
CONECT   79   76   80   85                                                  
CONECT   80   79   81   84                                                  
CONECT   81   77   80   83                                                  
CONECT   82   49   70   77   88                                             
CONECT   83   81                                                            
CONECT   84   80                                                            
CONECT   85   79                                                            
CONECT   86   78   87   74                                                  
CONECT   87   86                                                            
CONECT   88   82                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  198    0
END

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3D PDB for NP0046966 (Acutissimin B)
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SMILES for NP0046966 (Acutissimin B)
[H][C@]1(C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O)C1=C(O)C2=C(O[C@@H]([C@@H](O)C2)C2=CC=C(O)C(O)=C2)C=C1O
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INCHI for NP0046966 (Acutissimin B)
InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2/t21-,23?,32-,48+,49?,50?,51?/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC56H38O31
Average Mass1206.8823 Da
Monoisotopic Mass1206.13970 Da
IUPAC Name(46R)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone
Traditional Name(46R)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone
CAS Registry NumberNot Available
SMILES
[H][C@]1(C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O)C1=C(O)C2=C(O[C@@H]([C@@H](O)C2)C2=CC=C(O)C(O)=C2)C=C1O
InChI Identifier
InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2/t21-,23?,32-,48+,49?,50?,51?/m0/s1
InChI KeyIGVSILAHFPDUTO-BSBPBZKASA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Psidium guajavaFooDB
Quercus acutissimaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassTannins  
Sub ClassComplex tannins  
Direct ParentComplex tannins  
Alternative Parents
Substituents
  • Complex tannin
    • 

  • Catechin
    • 

  • 3'-hydroxyflavonoid
    • 

  • 3-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavan-3-ol
    • 

  • Hydroxyflavonoid
    • 

  • Flavan
    • 

  • Pentacarboxylic acid or derivatives
    • 

  • Gallic acid or derivatives
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • Isochromane
    • 

  • 2-benzopyran
    • 

  • 1-benzopyran
    • 

  • Catechol
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.39ALOGPS
logP4.27ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)7.15ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area545.33 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity283.99 m³·mol⁻¹ChemAxon
Polarizability110.92 ųChemAxon
Number of Rings12ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006723  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available