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Showing NP-Card for Silicristin (NP0047797)

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Record Information
Version2.0
Created at2022-03-17 20:46:08 UTC
Updated at2022-03-17 20:46:08 UTC
NP-MRD IDNP0047797
Secondary Accession NumbersNone
Natural Product Identification
Common NameSilicristin
DescriptionSilicristin, also known as silicristin, inn or silymarin II, belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Silicristin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Silicristin has been detected, but not quantified in, coffee and coffee products and green vegetables. Silicristin is found in Anastatica hierochuntica, Silybum eburneum and Silybum marianum . This could make silicristin a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047797 (Silicristin)


  Mrv0541 05061307282D          

 35 39  0  0  0  0            999 V2000
   -3.9284    2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    2.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  1  0  0  0  0
 18 15  2  0  0  0  0
 19  8  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 27 12  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 34 24  1  0  0  0  0
 35 23  1  0  0  0  0
 35 25  1  0  0  0  0
M  END
Download

3D MOL for NP0047797 (Silicristin)

Download
3D SDF for NP0047797 (Silicristin)

  Mrv0541 05061307282D          

 35 39  0  0  0  0            999 V2000
   -3.9284    2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    2.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  1  0  0  0  0
 18 15  2  0  0  0  0
 19  8  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 27 12  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 34 24  1  0  0  0  0
 35 23  1  0  0  0  0
 35 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3

> <INCHI_KEY>
BMLIIPOXVWESJG-UHFFFAOYSA-N

> <FORMULA>
C25H22O10

> <MOLECULAR_WEIGHT>
482.4362

> <EXACT_MASS>
482.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.12320925270261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.2950213670000004

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.473279103622254

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.806513669793304

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7156325842314954

> <JCHEM_POLAR_SURFACE_AREA>
166.13999999999996

> <JCHEM_REFRACTIVITY>
121.42919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047797 (Silicristin)
Download
PDB for NP0047797 (Silicristin)
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      -7.333   4.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.483   8.796   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.023   8.796   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.483   6.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   4.752   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.713   7.463   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.268   6.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.793   7.463   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   9.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.023   6.129   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.173   7.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.250   4.432   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -7.333   7.463   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.532   4.383   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.530  10.543   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.199   6.693   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.531   8.233   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.793   4.795   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.268   8.709   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2    3   10                                                       
CONECT    3    2   15                                                       
CONECT    4   11   13                                                       
CONECT    5   11   17                                                       
CONECT    6   10   18                                                       
CONECT    7   12   16                                                       
CONECT    8   12   19                                                       
CONECT    9   14   26                                                       
CONECT   10    2    6   23                                                  
CONECT   11    4    5   24                                                  
CONECT   12    7    8   27                                                  
CONECT   13    4   14   25                                                  
CONECT   14    9   13   23                                                  
CONECT   15    3   18   28                                                  
CONECT   16    7   20   29                                                  
CONECT   17    5   25   30                                                  
CONECT   18    6   15   33                                                  
CONECT   19    8   20   34                                                  
CONECT   20   16   19   21                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   24   32                                                  
CONECT   23   10   14   35                                                  
CONECT   24   11   22   34                                                  
CONECT   25   13   17   35                                                  
CONECT   26    9                                                            
CONECT   27   12                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33    1   18                                                       
CONECT   34   19   24                                                       
CONECT   35   23   25                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

Download
3D PDB for NP0047797 (Silicristin)
Download
SMILES for NP0047797 (Silicristin)
COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C1CO
Download
INCHI for NP0047797 (Silicristin)
InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3
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View in JSmol
Synonyms
ValueSource
Silicristin, innHMDB
Silymarin IIHMDB
SilychristinHMDB
SilicristinMeSH
Chemical FormulaC25H22O10
Average Mass482.4362 Da
Monoisotopic Mass482.12130 Da
IUPAC Name3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzopyran-4-one
CAS Registry Number33889-69-9
SMILES
COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C1CO
InChI Identifier
InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3
InChI KeyBMLIIPOXVWESJG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anastatica hierochunticaLOTUS Database
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Silybum eburneumLOTUS Database
Silybum marianumPlant
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
    • 

  • Flavonolignan
    • 

  • Furanoflavonoid or dihydroflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • 3-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavanone
    • 

  • Flavanonol
    • 

  • Hydroxyflavonoid
    • 

  • Neolignan skeleton
    • 

  • Flavan
    • 

  • Chromone
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • Methoxyphenol
    • 

  • 1-benzopyran
    • 

  • Benzofuran
    • 

  • Coumaran
    • 

  • Aryl ketone
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Aryl alkyl ketone
    • 

  • Phenol ether
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • 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
logP2.13ALOGPS
logP2.3ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.81ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area166.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity121.43 m³·mol⁻¹ChemAxon
Polarizability48.12 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033953  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012169  
KNApSAcK IDC00001004  
Chemspider ID3679739  
KEGG Compound IDC08717  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4481797  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available