Np mrd loader

Showing NP-Card for Isolappaol A (NP0046364)

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Record Information
Version2.0
Created at2022-03-17 19:56:50 UTC
Updated at2022-03-17 19:56:50 UTC
NP-MRD IDNP0046364
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsolappaol A
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046364 (Isolappaol A)


  Mrv0541 02241223412D          

 39 43  0  0  0  0            999 V2000
   -3.4074    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963   -1.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4387   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -1.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7617    1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    0.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 15 39  2  0  0  0  0
M  END
Download

3D MOL for NP0046364 (Isolappaol A)

Download
3D SDF for NP0046364 (Isolappaol A)

  Mrv0541 02241223412D          

 39 43  0  0  0  0            999 V2000
   -3.4074    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963   -1.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -1.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    0.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 15 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC2C(CC3=CC=C(O)C(OC)=C3)COC2=O)=CC2=C1OC(C2CO)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)8-19-15-38-30(34)20(19)9-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3

> <INCHI_KEY>
YMWGUENGTNUIRA-UHFFFAOYSA-N

> <FORMULA>
C30H32O9

> <MOLECULAR_WEIGHT>
536.5697

> <EXACT_MASS>
536.204632622

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
56.474808505664456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.77041961

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.229343182958099

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.62654216605545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7136952269724253

> <JCHEM_POLAR_SURFACE_AREA>
123.91000000000003

> <JCHEM_REFRACTIVITY>
142.4547

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046364 (Isolappaol A)
Download
PDB for NP0046364 (Isolappaol A)
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      -6.360   1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.360   3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.695   4.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.030   3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.030   1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.695   1.155   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.695   5.775   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.026   4.235   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.693   3.463   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.695  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.360  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.820  -1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.838  -2.621   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.593  -3.527   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.351  -2.621   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.486  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.151  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.151  -2.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.819  -3.465   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.511  -2.695   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.511  -1.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.819  -0.388   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.819  -5.005   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.154  -5.775   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.974  -3.170   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.874  -1.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.974  -0.685   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.451   0.778   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.422   1.922   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.415  -1.922   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.193  -3.252   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.730  -3.252   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.490  -1.922   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.730  -0.598   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.193  -0.598   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.503   0.734   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.735   2.069   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.030  -1.922   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.886  -3.098   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   10                                                  
CONECT    7    3                                                            
CONECT    8    2    9                                                       
CONECT    9    8                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   15   16                                                  
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   12   14   39                                                  
CONECT   16   12   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   27                                                  
CONECT   22   17   21                                                       
CONECT   23   19   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   21   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   26   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   30   34                                                       
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   33                                                            
CONECT   39   15                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

Download
3D PDB for NP0046364 (Isolappaol A)
Download
SMILES for NP0046364 (Isolappaol A)
COC1=CC(CC2C(CC3=CC=C(O)C(OC)=C3)COC2=O)=CC2=C1OC(C2CO)C1=CC=C(O)C(OC)=C1
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INCHI for NP0046364 (Isolappaol A)
InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)8-19-15-38-30(34)20(19)9-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3
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SynonymsNot Available
Chemical FormulaC30H32O9
Average Mass536.5697 Da
Monoisotopic Mass536.20463 Da
IUPAC Name3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Traditional Name3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CAS Registry NumberNot Available
SMILES
COC1=CC(CC2C(CC3=CC=C(O)C(OC)=C3)COC2=O)=CC2=C1OC(C2CO)C1=CC=C(O)C(OC)=C1
InChI Identifier
InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)8-19-15-38-30(34)20(19)9-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3
InChI KeyYMWGUENGTNUIRA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arctium lappaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
Class2-arylbenzofuran flavonoids  
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids  
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
    • 

  • Dibenzylbutyrolactone
    • 

  • Lignan lactone
    • 

  • Tetrahydrofuran lignan
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  • 9,9p-epoxylignan
    • 

  • Furanoid lignan
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  • Norlignan skeleton
    • 

  • Neolignan skeleton
    • 

  • Methoxyphenol
    • 

  • Coumaran
    • 

  • Benzofuran
    • 

  • Methoxybenzene
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  • Phenoxy compound
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Gamma butyrolactone
    • 

  • Tetrahydrofuran
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • 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
logP3.58ALOGPS
logP3.77ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)9.63ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area123.91 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity142.45 m³·mol⁻¹ChemAxon
Polarizability56.47 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004109  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102232211  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available