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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:57:10 UTC

Update Date

2022-03-07 02:57:15 UTC

HMDB ID

HMDB0042058

Secondary Accession Numbers

HMDB42058

Metabolite Identification

Common Name

Velnacrine

Description

Velnacrine, also known as 1-hydroxytacrine or 9-ATHCO, belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. Based on a literature review very few articles have been published on Velnacrine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0060963
     RDKit          3D
1-hydroxytacrine
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.4296    2.4907    0.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    1.2158    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    0.5074    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -0.8572    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -1.4897    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.8534    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -1.5815    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -0.9386    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    0.4386    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    1.2074    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    0.5410    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -1.6834   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.7413   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325    0.3936    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    1.3320    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431    1.7821   -1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    3.1518    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616   -2.5512   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   -2.6698   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -1.5429    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    0.9734    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.2755    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -1.9703    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -2.5627   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -1.2510   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -0.3617   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980    0.9357    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    0.0487    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    2.1232    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    1.6378   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11  2  1  0
 15  3  1  0
 11  6  1  0
  1 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
M  END


  Mrv0541 09131211572D          

 16 18  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   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  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0042058

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCCC2=C1C(=N)C1=CC=CC=C1N2

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)

> <INCHI_KEY>
HLVVITIHAZBPKB-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O

> <MOLECULAR_WEIGHT>
214.2631

> <EXACT_MASS>
214.11061308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.423937074270896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-imino-1,2,3,4,9,10-hexahydroacridin-1-ol

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.1827687553333335

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.879575703030778

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.131378460596203

> <JCHEM_PKA_STRONGEST_BASIC>
15.200980821781005

> <JCHEM_POLAR_SURFACE_AREA>
56.11

> <JCHEM_REFRACTIVITY>
76.5052

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-imino-2,3,4,10-tetrahydro-1H-acridin-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060963
     RDKit          3D
1-hydroxytacrine
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.4296    2.4907    0.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    1.2158    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    0.5074    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -0.8572    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -1.4897    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.8534    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -1.5815    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -0.9386    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    0.4386    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    1.2074    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    0.5410    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -1.6834   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.7413   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325    0.3936    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    1.3320    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431    1.7821   -1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    3.1518    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616   -2.5512   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   -2.6698   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -1.5429    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    0.9734    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.2755    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -1.9703    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -2.5627   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -1.2510   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -0.3617   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980    0.9357    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    0.0487    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    2.1232    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    1.6378   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11  2  1  0
 15  3  1  0
 11  6  1  0
  1 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    6    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4    9   13                                                  
CONECT    9    5    8   15                                                  
CONECT   10    6   12   15                                                  
CONECT   11    7   12   16                                                  
CONECT   12   10   11   13                                                  
CONECT   13    8   12   14                                                  
CONECT   14   13                                                            
CONECT   15    9   10                                                       
CONECT   16   11                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0042058
HETATM    1  N1  UNL     1       0.323   2.400   0.683  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.415   1.202   0.246  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.763   0.529  -0.086  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.675  -0.745  -0.552  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.475  -1.391  -0.712  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.635  -0.768  -0.400  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.847  -1.411  -0.554  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.051  -0.822  -0.251  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.007   0.474   0.226  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.804   1.148   0.392  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.611   0.538   0.083  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.934  -1.444  -0.897  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.880  -1.160   0.269  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.236   0.292   0.216  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.088   1.229   0.080  1.00  0.00           C  
HETATM   16  O1  UNL     1      -1.960   2.064   1.197  1.00  0.00           O  
HETATM   17  H1  UNL     1       1.071   3.038   0.972  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.546  -2.375  -1.071  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.872  -2.422  -0.927  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.004  -1.310  -0.366  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.953   0.959   0.472  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.824   2.157   0.768  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.799  -2.530  -1.060  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.314  -0.957  -1.833  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.309  -1.357   1.208  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.782  -1.765   0.226  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.949   0.414  -0.652  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.834   0.518   1.132  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.252   1.918  -0.798  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.664   1.578   1.987  1.00  0.00           H  
CONECT    1    2    2   17
CONECT    2    3   11
CONECT    3    4    4   15
CONECT    4    5   12
CONECT    5    6   18
CONECT    6    7    7   11
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   12   13   23   24
CONECT   13   14   25   26
CONECT   14   15   27   28
CONECT   15   16   29
CONECT   16   30
END

HMDB0060963
     RDKit          3D
1-hydroxytacrine
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.4296    2.4907    0.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    1.2158    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    0.5074    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -0.8572    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -1.4897    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.8534    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -1.5815    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -0.9386    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    0.4386    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    1.2074    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    0.5410    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -1.6834   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.7413   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325    0.3936    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    1.3320    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431    1.7821   -1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    3.1518    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616   -2.5512   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   -2.6698   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -1.5429    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    0.9734    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.2755    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -1.9703    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -2.5627   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -1.2510   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -0.3617   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980    0.9357    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    0.0487    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    2.1232    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    1.6378   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11  2  1  0
 15  3  1  0
 11  6  1  0
  1 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Velnacrine maleate	HMDB
1,2,3,4-Tetrahydro-9-aminoacridine-1-ol	HMDB
1-Hydroxytacrine	HMDB
1,2,3,4-Tetrahydro-9-aminoacridin-1-ol maleate	HMDB
9-ATHCO	HMDB
9-Amino-1,2,3,4-tetrahydroacridin-1-ol	HMDB
Velnacrine	MeSH

Chemical Formula

C₁₃H₁₄N₂O

Average Molecular Weight

214.2631

Monoisotopic Molecular Weight

214.11061308

IUPAC Name

9-imino-1,2,3,4,9,10-hexahydroacridin-1-ol

Traditional Name

9-imino-2,3,4,10-tetrahydro-1H-acridin-1-ol

CAS Registry Number

124027-47-0

SMILES

OC1CCCC2=C1C(=N)C1=CC=CC=C1N2

InChI Identifier

InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)

InChI Key

HLVVITIHAZBPKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridines

Alternative Parents

Substituents

Acridine
Aminoquinoline
4-aminoquinoline
Aminopyridine
Pyridine
Benzenoid
Heteroaromatic compound
Secondary alcohol
Azacycle
Alcohol
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060963)
Liver (HMDB: HMDB0060963)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060963)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060963)

Cellular substructure

Cytoplasm (HMDB: HMDB0060963)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.18	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	15.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	56.11 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	76.51 m³·mol⁻¹	ChemAxon
Polarizability	23.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	148.861	31661259
DarkChem	[M-H]-	149.529	31661259
DeepCCS	[M+H]+	150.645	30932474
DeepCCS	[M-H]-	148.287	30932474
DeepCCS	[M-2H]-	182.578	30932474
DeepCCS	[M+Na]+	158.458	30932474
AllCCS	[M+H]+	149.2	32859911
AllCCS	[M+H-H2O]+	145.0	32859911
AllCCS	[M+NH4]+	153.1	32859911
AllCCS	[M+Na]+	154.2	32859911
AllCCS	[M-H]-	153.3	32859911
AllCCS	[M+Na-2H]-	153.1	32859911
AllCCS	[M+HCOO]-	153.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Velnacrine	OC1CCCC2=C1C(=N)C1=CC=CC=C1N2	3372.1	Standard polar	33892256
Velnacrine	OC1CCCC2=C1C(=N)C1=CC=CC=C1N2	2263.5	Standard non polar	33892256
Velnacrine	OC1CCCC2=C1C(=N)C1=CC=CC=C1N2	2379.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Velnacrine,1TMS,isomer #1	C[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1[NH]2	2297.3	Semi standard non polar	33892256
Velnacrine,1TMS,isomer #1	C[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1[NH]2	2297.3	Semi standard non polar	33892256
Velnacrine,1TMS,isomer #2	C[Si](C)(C)N=C1C2=C(CCCC2O)[NH]C2=CC=CC=C12	2374.2	Semi standard non polar	33892256
Velnacrine,1TMS,isomer #2	C[Si](C)(C)N=C1C2=C(CCCC2O)[NH]C2=CC=CC=C12	2374.2	Semi standard non polar	33892256
Velnacrine,1TMS,isomer #3	C[Si](C)(C)N1C2=C(C(=N)C3=CC=CC=C31)C(O)CCC2	2412.7	Semi standard non polar	33892256
Velnacrine,1TMS,isomer #3	C[Si](C)(C)N1C2=C(C(=N)C3=CC=CC=C31)C(O)CCC2	2412.7	Semi standard non polar	33892256
Velnacrine,2TMS,isomer #1	C[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1N2[Si](C)(C)C	2362.8	Semi standard non polar	33892256
Velnacrine,2TMS,isomer #1	C[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1N2[Si](C)(C)C	2390.4	Standard non polar	33892256
Velnacrine,2TMS,isomer #2	C[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C)[NH]C2=CC=CC=C12	2302.5	Semi standard non polar	33892256
Velnacrine,2TMS,isomer #2	C[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C)[NH]C2=CC=CC=C12	2217.3	Standard non polar	33892256
Velnacrine,2TMS,isomer #3	C[Si](C)(C)N=C1C2=C(CCCC2O)N([Si](C)(C)C)C2=CC=CC=C12	2426.4	Semi standard non polar	33892256
Velnacrine,2TMS,isomer #3	C[Si](C)(C)N=C1C2=C(CCCC2O)N([Si](C)(C)C)C2=CC=CC=C12	2242.8	Standard non polar	33892256
Velnacrine,3TMS,isomer #1	C[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C)N([Si](C)(C)C)C2=CC=CC=C12	2355.6	Semi standard non polar	33892256
Velnacrine,3TMS,isomer #1	C[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C)N([Si](C)(C)C)C2=CC=CC=C12	2323.4	Standard non polar	33892256
Velnacrine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1[NH]2	2569.2	Semi standard non polar	33892256
Velnacrine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1[NH]2	2569.2	Semi standard non polar	33892256
Velnacrine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O)[NH]C2=CC=CC=C12	2599.6	Semi standard non polar	33892256
Velnacrine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O)[NH]C2=CC=CC=C12	2599.6	Semi standard non polar	33892256
Velnacrine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=C(C(=N)C3=CC=CC=C31)C(O)CCC2	2612.5	Semi standard non polar	33892256
Velnacrine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=C(C(=N)C3=CC=CC=C31)C(O)CCC2	2612.5	Semi standard non polar	33892256
Velnacrine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2721.9	Semi standard non polar	33892256
Velnacrine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2859.9	Standard non polar	33892256
Velnacrine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C(C)(C)C)[NH]C2=CC=CC=C12	2717.8	Semi standard non polar	33892256
Velnacrine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C(C)(C)C)[NH]C2=CC=CC=C12	2650.2	Standard non polar	33892256
Velnacrine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2785.3	Semi standard non polar	33892256
Velnacrine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2644.5	Standard non polar	33892256
Velnacrine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2888.6	Semi standard non polar	33892256
Velnacrine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2887.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Velnacrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0900000000-007e82dad188a69323bc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velnacrine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-8490000000-eccc38bc318727532d44	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velnacrine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Velnacrine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Velnacrine 10V, Positive-QTOF	splash10-0002-0930000000-4a8149800ce026c3b623	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Velnacrine 20V, Positive-QTOF	splash10-0002-0910000000-e8efd7a0d02825ff9580	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Velnacrine 40V, Positive-QTOF	splash10-0537-5900000000-7e2ef4ccefc1decea064	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Velnacrine 10V, Negative-QTOF	splash10-03dj-0590000000-e0f105b4dee876c860fa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Velnacrine 20V, Negative-QTOF	splash10-03dj-0690000000-b10c21efc96f9440b36f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Velnacrine 40V, Negative-QTOF	splash10-00lf-0900000000-9399e192046a227531ad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Velnacrine 10V, Positive-QTOF	splash10-014i-0090000000-011b2ae80d93d1a6c938	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Velnacrine 20V, Positive-QTOF	splash10-014j-0690000000-c23284675f6f2cfb5440	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Velnacrine 40V, Positive-QTOF	splash10-052b-0900000000-cfb4d0b4069dd7a865fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Velnacrine 10V, Negative-QTOF	splash10-03di-0090000000-f58ebef816fc4a8a6e35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Velnacrine 20V, Negative-QTOF	splash10-01ot-0950000000-c53679f8123f884bfb47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Velnacrine 40V, Negative-QTOF	splash10-00l6-0900000000-29e14f7a70fa42796a6a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3528

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3655

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Velnacrine (HMDB0042058)

MOL for HMDB0042058 (Velnacrine)

3D MOL for HMDB0042058 (Velnacrine)

3D SDF for HMDB0042058 (Velnacrine)

3D-SDF for HMDB0042058 (Velnacrine)

PDB for HMDB0042058 (Velnacrine)

3D PDB for HMDB0042058 (Velnacrine)

SMILES for HMDB0042058 (Velnacrine)

INCHI for HMDB0042058 (Velnacrine)

Structure for HMDB0042058 (Velnacrine)

3D Structure for HMDB0042058 (Velnacrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra