Np mrd loader

Showing NP-Card for (S)-(-)-Perillaldehyde (NP0002828)

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Record Information
Version1.0
Created at2020-11-23 19:41:27 UTC
Updated at2021-08-12 19:52:15 UTC
NP-MRD IDNP0002828
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-(-)-Perillaldehyde
Provided ByBMRBBMRB logo
Description (S)-(-)-Perillaldehyde is found in Ambrosia trifida, Citrus reticulata , Plectranthus scutellarioides, Dittrichia graveolens , Perilla arguta , Perilla frutescens, Rhodiola rosea L. , Siler trilobum and Sium latifolium . It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002828 ((S)-(-)-Perillaldehyde)


     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.1625   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    2.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311   -2.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081    1.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    1.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    2.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -1.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    2.3368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028    2.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925   -0.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -2.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -2.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -2.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  6
  3 15  1  0
  3 16  1  0
  4 17  1  1
  5 18  1  6
  5 19  1  0
  6 20  1  0
  8 21  1  0
 10 22  1  1
 10 23  1  0
 11 24  1  6
 11 25  1  0
M  END
Download

3D MOL for NP0002828 ((S)-(-)-Perillaldehyde)

NP0002828
     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.7679    1.6983   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.5352   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    0.1730    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -0.4043   -0.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1949   -0.8810    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -0.3918    1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -0.3499    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017    0.1029    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316    0.1562   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -0.7850   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    0.1139   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    2.4036   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    2.0613   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -0.8161    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    0.9005    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    0.1957   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -1.2953   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.5438    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -2.0075    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -0.0801    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    0.4245    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -0.6891   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -1.8251   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    1.1674   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819    0.1365   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  6
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

3D SDF for NP0002828 ((S)-(-)-Perillaldehyde)


     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.1625   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    2.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311   -2.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081    1.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    1.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    2.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -1.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    2.3368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028    2.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925   -0.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -2.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -2.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -2.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  6
  3 15  1  0
  3 16  1  0
  4 17  1  1
  5 18  1  6
  5 19  1  0
  6 20  1  0
  8 21  1  0
 10 22  1  1
 10 23  1  0
 11 24  1  6
 11 25  1  0
M  END
> <DATABASE_ID>
NP0002828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H]1CCC(C=O)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1

> <INCHI_KEY>
RUMOYJJNUMEFDD-SNVBAGLBSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.615815221726663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde

> <JCHEM_LOGP>
2.2528889983333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.326978487493531

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.2721

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0002828 ((S)-(-)-Perillaldehyde)

NP0002828
     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.7679    1.6983   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.5352   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    0.1730    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -0.4043   -0.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1949   -0.8810    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -0.3918    1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -0.3499    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017    0.1029    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316    0.1562   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -0.7850   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    0.1139   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    2.4036   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    2.0613   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -0.8161    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    0.9005    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    0.1957   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -1.2953   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.5438    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -2.0075    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -0.0801    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    0.4245    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -0.6891   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -1.8251   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    1.1674   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819    0.1365   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  6
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

PDB for NP0002828 ((S)-(-)-Perillaldehyde)

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0      -0.061   4.594   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.606   4.641   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.687   0.021   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.020  -0.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.660   1.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.007   1.515   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.393  -2.312   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.286   3.847   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.367  -0.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.313   2.308   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.740  -3.058   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    5    9                                                       
CONECT    4    6    9                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    9   11                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    4    7                                                  
CONECT   10    5    6    8                                                  
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
Download

3D PDB for NP0002828 ((S)-(-)-Perillaldehyde)

COMPND    NP0002828
HETATM    1  C1  UNL     1      -1.768   1.698  -0.891  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.784   0.535  -0.264  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.982   0.173   0.534  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.650  -0.404  -0.335  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.195  -0.881   1.006  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.136  -0.392   1.440  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.079  -0.350   0.524  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.402   0.103   0.826  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.332   0.156  -0.029  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.695  -0.785  -0.840  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.490   0.114  -1.178  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.611   2.404  -0.840  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.945   2.061  -1.502  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.885  -0.816   1.017  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.131   0.901   1.381  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.851   0.196  -0.145  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.043  -1.295  -0.928  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.933  -0.544   1.770  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.155  -2.007   1.006  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.320  -0.080   2.480  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.641   0.425   1.847  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.494  -0.689  -1.571  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.309  -1.825  -0.765  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.755   1.167  -0.864  1.00  0.00           H  
HETATM   25  H14 UNL     1       0.282   0.137  -2.245  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5   11   17
CONECT    5    6   18   19
CONECT    6    7    7   20
CONECT    7    8   10
CONECT    8    9    9   21
CONECT   10   11   22   23
CONECT   11   24   25
END
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SMILES for NP0002828 ((S)-(-)-Perillaldehyde)

CC(=C)[C@H]1CCC(C=O)=CC1
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INCHI for NP0002828 ((S)-(-)-Perillaldehyde)

InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1
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Synonyms
ValueSource
S(-)-PerillaldehydeChEMBL
Chemical FormulaC10H14O
Average Mass150.2210 Da
Monoisotopic Mass150.10447 Da
IUPAC Name(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
Traditional Name(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC(=C)[C@H]1CCC(C=O)=CC1
InChI Identifier
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1
InChI KeyRUMOYJJNUMEFDD-SNVBAGLBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ambrosia trifidaPlant
Citrus reticulataPlant
Coleus blumeiLOTUS Database
Dittrichia graveolensPlant
Perilla argutaPlant
Perilla frutescensLOTUS Database
Rhodiola roseaPlant
Siler trilobumAnimalia
Sium latifoliumPlant
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP2.25ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.27 m³·mol⁻¹ChemAxon
Polarizability17.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014789
KNApSAcK IDNot Available
Chemspider ID2006318
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 References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]