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Showing NP-Card for 2''-Apiosylastragalin (NP0048783)

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Record Information
Version2.0
Created at2022-03-17 21:02:06 UTC
Updated at2022-03-17 21:02:07 UTC
NP-MRD IDNP0048783
Secondary Accession NumbersNone
Natural Product Identification
Common Name2''-Apiosylastragalin
DescriptionKaempferol 3-[apiosyl-(1->2)-galactoside] belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Thus, kaempferol 3-[apiosyl-(1->2)-galactoside] is considered to be a flavonoid lipid molecule. Kaempferol 3-[apiosyl-(1->2)-galactoside] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Kaempferol 3-[apiosyl-(1->2)-galactoside] has been detected, but not quantified in, chickpea and pulses. 2''-Apiosylastragalin is found in Chenopodium quinoa , Monnina sylvatica and Securidaca diversifolia . This could make kaempferol 3-[apiosyl-(1->2)-galactoside] a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048783 (2''-Apiosylastragalin)


  Mrv0541 05061311002D          

 41 45  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
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 29 11  1  0  0  0  0
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 36 26  1  0  0  0  0
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 39 24  1  0  0  0  0
 40 21  1  0  0  0  0
 40 24  1  0  0  0  0
 41 22  1  0  0  0  0
 41 25  1  0  0  0  0
M  END
Download

3D MOL for NP0048783 (2''-Apiosylastragalin)

Download
3D SDF for NP0048783 (2''-Apiosylastragalin)

  Mrv0541 05061311002D          

 41 45  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6354   -2.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265   -1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   -3.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26  8  1  0  0  0  0
 26  9  1  0  0  0  0
 26 23  1  0  0  0  0
 27  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  2  0  0  0  0
 34 19  1  0  0  0  0
 35 23  1  0  0  0  0
 36 26  1  0  0  0  0
 37  9  1  0  0  0  0
 37 25  1  0  0  0  0
 38 14  1  0  0  0  0
 38 20  1  0  0  0  0
 39 15  1  0  0  0  0
 39 24  1  0  0  0  0
 40 21  1  0  0  0  0
 40 24  1  0  0  0  0
 41 22  1  0  0  0  0
 41 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048783

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-7-15-17(32)19(34)22(41-25-23(35)26(36,8-28)9-37-25)24(39-15)40-21-18(33)16-13(31)5-12(30)6-14(16)38-20(21)10-1-3-11(29)4-2-10/h1-6,15,17,19,22-25,27-32,34-36H,7-9H2

> <INCHI_KEY>
MNBRHJWOHPGQIW-UHFFFAOYSA-N

> <FORMULA>
C26H28O15

> <MOLECULAR_WEIGHT>
580.4915

> <EXACT_MASS>
580.142820226

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
55.339408024877926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-1.117769034333333

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440094159407687

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4338879644644225

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423791405643646

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
133.96479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048783 (2''-Apiosylastragalin)
Download
PDB for NP0048783 (2''-Apiosylastragalin)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.803  -4.764   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.003  -7.242   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.743  -4.764   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.773  -5.908   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.253  -4.894   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.063  -3.257   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.019  -6.813   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.497  -6.922   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    3   10                                                       
CONECT    2    4   10                                                       
CONECT    3    1   11                                                       
CONECT    4    2   11                                                       
CONECT    5   12   13                                                       
CONECT    6   12   14                                                       
CONECT    7   15   27                                                       
CONECT    8   26   28                                                       
CONECT    9   26   37                                                       
CONECT   10    1    2   20                                                  
CONECT   11    3    4   29                                                  
CONECT   12    5    6   30                                                  
CONECT   13    5   16   31                                                  
CONECT   14    6   16   38                                                  
CONECT   15    7   17   39                                                  
CONECT   16   13   14   18                                                  
CONECT   17   15   19   32                                                  
CONECT   18   16   21   33                                                  
CONECT   19   17   22   34                                                  
CONECT   20   10   21   38                                                  
CONECT   21   18   20   40                                                  
CONECT   22   19   24   41                                                  
CONECT   23   25   26   35                                                  
CONECT   24   22   39   40                                                  
CONECT   25   23   37   41                                                  
CONECT   26    8    9   23   36                                             
CONECT   27    7                                                            
CONECT   28    8                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   23                                                            
CONECT   36   26                                                            
CONECT   37    9   25                                                       
CONECT   38   14   20                                                       
CONECT   39   15   24                                                       
CONECT   40   21   24                                                       
CONECT   41   22   25                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

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3D PDB for NP0048783 (2''-Apiosylastragalin)
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SMILES for NP0048783 (2''-Apiosylastragalin)
OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O
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INCHI for NP0048783 (2''-Apiosylastragalin)
InChI=1S/C26H28O15/c27-7-15-17(32)19(34)22(41-25-23(35)26(36,8-28)9-37-25)24(39-15)40-21-18(33)16-13(31)5-12(30)6-14(16)38-20(21)10-1-3-11(29)4-2-10/h1-6,15,17,19,22-25,27-32,34-36H,7-9H2
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Synonyms
ValueSource
Kaempferol 3-apiosyl-(1->2)-galactosideHMDB
Kaempferol 3-apiosyl-(1->2)-glucosideHMDB
Chemical FormulaC26H28O15
Average Mass580.4915 Da
Monoisotopic Mass580.14282 Da
IUPAC Name3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Traditional Name3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CAS Registry Number99816-59-8
SMILES
OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O
InChI Identifier
InChI=1S/C26H28O15/c27-7-15-17(32)19(34)22(41-25-23(35)26(36,8-28)9-37-25)24(39-15)40-21-18(33)16-13(31)5-12(30)6-14(16)38-20(21)10-1-3-11(29)4-2-10/h1-6,15,17,19,22-25,27-32,34-36H,7-9H2
InChI KeyMNBRHJWOHPGQIW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chenopodium quinoaPlant
Cicer arietinumFooDB
Monnina sylvaticaPlant
Securidaca diversifoliaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-3-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Hydroxyflavonoid
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Tertiary alcohol
    • 

  • Tetrahydrofuran
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP-0.19ALOGPS
logP-1.1ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area245.29 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity133.96 m³·mol⁻¹ChemAxon
Polarizability55.34 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0037430  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016481  
KNApSAcK IDC00005155  
Chemspider ID4577008  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5465153  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available