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Showing NP-Card for Dracorubin (NP0050581)

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Record Information
Version2.0
Created at2022-04-27 21:57:56 UTC
Updated at2022-04-27 21:57:56 UTC
NP-MRD IDNP0050581
Secondary Accession NumbersNone
Natural Product Identification
Common NameDracorubin
DescriptionDracorubin belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Dracorubin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Dracorubin is found in Apis cerana, Calamus draco and Dracaena draco . Based on a literature review very few articles have been published on dracorubin.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050581 (Dracorubin)


  Mrv1652304272223572D          

 37 43  0  0  1  0            999 V2000
   -0.8101   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.0454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5908   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -3.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
  3 37  1  0  0  0  0
M  END
Download

3D MOL for NP0050581 (Dracorubin)

Download
3D SDF for NP0050581 (Dracorubin)

  Mrv1652304272223572D          

 37 43  0  0  1  0            999 V2000
   -0.8101   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.0454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5908   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -3.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
  3 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050581

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2CC[C@H](OC2=C2C(OC3=C(C)C(=O)C=C4OC(=CC2=C34)C2=CC=CC=C2)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1

> <INCHI_KEY>
FWKBXSPDFCAHFN-DEOSSOPVSA-N

> <FORMULA>
C32H24O5

> <MOLECULAR_WEIGHT>
488.539

> <EXACT_MASS>
488.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
53.30404031260455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-9-methoxy-14-methyl-5,19-diphenyl-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2,8,10,13,16,19-heptaen-15-one

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
5.566344399666667

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0992039346886204

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
145.06980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-9-methoxy-14-methyl-5,19-diphenyl-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2,8,10,13,16,19-heptaen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0050581 (Dracorubin)
Download
PDB for NP0050581 (Dracorubin)
HEADER    PROTEIN                                 27-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-22         0                                  
HETATM    1  C   UNK     0      -1.512  -1.831   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.024  -2.122   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.504  -2.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.008  -2.704   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.512  -1.249   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.504  -0.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.008  -0.376   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.008   1.370   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.520   1.661   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.529   0.497   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.024  -0.958   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.033  -2.122   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.529  -3.577   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.016  -3.868   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.537  -4.741   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.049  -4.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.553  -2.995   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.545  -1.831   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.049  -0.376   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.561  -0.085   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.569  -1.249   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.065  -2.704   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.065   1.370   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.057   2.534   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.561   3.990   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.073   4.281   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.082   3.117   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.578   1.661   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.057  -5.614   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.569  -5.323   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.024   3.117   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.016   4.281   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.520   5.736   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.033   6.027   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.041   4.863   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.537   3.408   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.008  -4.450   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1                                                            
CONECT    3    1    4   37                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    4                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   16   30                                                       
CONECT   30   29                                                            
CONECT   31    9   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37    3                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

Download
3D PDB for NP0050581 (Dracorubin)
Download
SMILES for NP0050581 (Dracorubin)
COC1=C2CC[C@H](OC2=C2C(OC3=C(C)C(=O)C=C4OC(=CC2=C34)C2=CC=CC=C2)=C1)C1=CC=CC=C1
Download
INCHI for NP0050581 (Dracorubin)
InChI=1S/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC32H24O5
Average Mass488.5390 Da
Monoisotopic Mass488.16237 Da
IUPAC Name(5S)-9-methoxy-14-methyl-5,19-diphenyl-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2,8,10,13,16,19-heptaen-15-one
Traditional Name(5S)-9-methoxy-14-methyl-5,19-diphenyl-4,12,18-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2,8,10,13,16,19-heptaen-15-one
CAS Registry NumberNot Available
SMILES
COC1=C2CC[C@H](OC2=C2C(OC3=C(C)C(=O)C=C4OC(=CC2=C34)C2=CC=CC=C2)=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1
InChI KeyFWKBXSPDFCAHFN-DEOSSOPVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apis ceranaLOTUS Database
Calamus dracoLOTUS Database
Dracaena dracoPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassBiflavonoids and polyflavonoids  
Direct ParentBiflavonoids and polyflavonoids  
Alternative Parents
Substituents
  • Bi- and polyflavonoid skeleton
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  • Pyranoflavonoid
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  • 5-methoxyflavonoid-skeleton
    • 

  • Flavan
    • 

  • Dibenzopyran
    • 

  • Xanthene
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Cyclic ketone
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP4.94ALOGPS
logP5.57ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity145.07 m³·mol⁻¹ChemAxon
Polarizability53.3 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00000955  
Chemspider ID140866  
KEGG Compound IDC09726  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound160270  
PDB IDNot Available
ChEBI ID4714  
Good Scents IDNot Available
References
General ReferencesNot Available