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Showing NP-Card for Orcein (NP0338398)

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Record Information
Version2.0
Created at2024-09-11 15:15:58 UTC
Updated at2024-09-11 15:15:58 UTC
NP-MRD IDNP0338398
Secondary Accession NumbersNone
Natural Product Identification
Common NameOrcein
DescriptionN-(1-Deoxy-1-fructosyl)isoleucine belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. N-(1-Deoxy-1-fructosyl)isoleucine is a very strong basic compound (based on its pKa). Fructose aminoacids are naturally occurring compounds derived from D-fructose and L-aminoacids.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338398 (Orcein)


  Mrv0541 02241220502D          

 37 41  0  0  0  0            999 V2000
   -0.9866    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305   -0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855   -1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334   -1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9925   -1.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686    0.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -2.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -1.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 26 33  1  0  0  0  0
 13 34  1  0  0  0  0
 10 35  1  0  0  0  0
  6 36  1  0  0  0  0
  4 37  1  0  0  0  0
M  END
Download

3D MOL for NP0338398 (Orcein)

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3D SDF for NP0338398 (Orcein)

  Mrv0541 02241220502D          

 37 41  0  0  0  0            999 V2000
   -0.9866    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305   -0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855   -1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334   -1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9925   -1.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686    0.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -2.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -1.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 24  1  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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 26 33  1  0  0  0  0
 13 34  1  0  0  0  0
 10 35  1  0  0  0  0
  6 36  1  0  0  0  0
  4 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338398

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=CC(O)=C1NC1=C(C)C2=C3C(OC2=CC1=O)=CC(=O)C(NC1=C(O)C=C(O)C=C1C)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29-34H,1-4H3

> <INCHI_KEY>
VPEASJIRGSVXBF-UHFFFAOYSA-N

> <FORMULA>
C28H24N2O7

> <MOLECULAR_WEIGHT>
500.4994

> <EXACT_MASS>
500.158351132

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
53.16057015779707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1,3,6,9,12-pentaene-5,11-dione

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.173290822333333

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.67819023582024

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.096198912255247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.363691485980933

> <JCHEM_POLAR_SURFACE_AREA>
148.35

> <JCHEM_REFRACTIVITY>
146.30470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1,3,6,9,12-pentaene-5,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338398 (Orcein)
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PDB for NP0338398 (Orcein)
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      -1.842   0.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.317  -0.570   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.824  -0.890   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.300  -2.355   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.269  -3.499   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.763  -3.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.287  -1.715   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.219  -1.394   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.250  -2.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.756  -2.219   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.787  -3.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.327  -3.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.357  -2.219   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.863  -2.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.339  -4.003   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.846  -4.324   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.309  -5.148   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.803  -4.828   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.557  -5.733   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.311  -4.828   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.804  -5.148   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.774  -4.003   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.732  -4.324   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       8.894  -1.394   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      10.400  -1.715   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.431  -0.570   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.937  -0.890   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.413  -2.355   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.382  -3.499   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.876  -3.179   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.715  -4.711   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.919  -2.675   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.955   0.895   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.881  -0.754   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.232  -0.754   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.602  -4.711   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.806  -2.675   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   37                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21    9   23                                                  
CONECT   23   22                                                            
CONECT   24   14   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   28                                                            
CONECT   33   26                                                            
CONECT   34   13                                                            
CONECT   35   10                                                            
CONECT   36    6                                                            
CONECT   37    4                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

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3D PDB for NP0338398 (Orcein)
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SMILES for NP0338398 (Orcein)
CC1=CC(O)=CC(O)=C1NC1=C(C)C2=C3C(OC2=CC1=O)=CC(=O)C(NC1=C(O)C=C(O)C=C1C)=C3C
Download
INCHI for NP0338398 (Orcein)
InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29-34H,1-4H3
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View in JSmol
Synonyms
ValueSource
1-[(1-Carboxy-2-methylbutyl)amino]-1-deoxyfructoseHMDB
PaceinMetaCyc, HMDB
C.I. natural red 28HMDB
NSC 610930ChEBI
OrceinMeSH
Chemical FormulaC28H24N2O7
Average Mass500.4994 Da
Monoisotopic Mass500.15835 Da
IUPAC Name4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1,3,6,9,12-pentaene-5,11-dione
Traditional Name4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1,3,6,9,12-pentaene-5,11-dione
CAS Registry NumberNot Available
SMILES
CC1=CC(O)=CC(O)=C1NC1=C(C)C2=C3C(OC2=CC1=O)=CC(=O)C(NC1=C(O)C=C(O)C=C1C)=C3C
InChI Identifier
InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29-34H,1-4H3
InChI KeyVPEASJIRGSVXBF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassO-methylated flavonoids  
Direct Parent3'-O-methylated flavonoids  
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
    • 

  • Hydroxyflavonoid
    • 

  • Flavanone
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavan
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Phenol ester
    • 

  • Chromane
    • 

  • Methoxybenzene
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Phenol ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous acid
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • 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
logP4.14ALOGPS
logP3.17ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)9.1ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area148.35 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity146.3 m³·mol⁻¹ChemAxon
Polarizability53.16 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039780  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019430  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752725  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available