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Showing metabocard for Proxyphylline (HMDB0256878)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:29:57 UTC
Update Date2021-09-26 23:12:51 UTC
HMDB IDHMDB0256878
Secondary Accession NumbersNone
Metabolite Identification
Common NameProxyphylline
DescriptionProxyphylline, also known as monophyllin, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Based on a literature review a significant number of articles have been published on Proxyphylline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Proxyphylline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Proxyphylline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256878 (Proxyphylline)


  Mrv1572004221603222D          

 17 18  0  0  0  0            999 V2000
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0256878 (Proxyphylline)

HMDB0256878
     RDKit          3D
Proxyphylline
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0928    0.9761   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759    0.1460    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -1.1588    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    0.0451   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -0.7529   -0.8651 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.0766   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -2.3996   -0.6522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -1.2900   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -0.2354   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.0717   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    2.0124   -0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    1.2799    0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957    2.6442    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    0.2435    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701    0.4588    0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -1.0410    0.0974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861   -2.1128    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731    1.7477    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    1.4588   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    0.3643   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    0.5935    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -1.5533    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -0.5088   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    1.0213   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.7646   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    3.3190    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    3.0313   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    2.7122    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206   -1.9633    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030   -2.1811   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -3.0874    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  9  5  1  0
 16  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END
Download

3D SDF for HMDB0256878 (Proxyphylline)


  Mrv1572004221603222D          

 17 18  0  0  0  0            999 V2000
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256878

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3

> <INCHI_KEY>
KYHQZNGJUGFTGR-UHFFFAOYSA-N

> <FORMULA>
C10H14N4O3

> <MOLECULAR_WEIGHT>
238.247

> <EXACT_MASS>
238.106590327

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.658873348795655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.8191725790000001

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.169721554503408

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9729750715108242

> <JCHEM_POLAR_SURFACE_AREA>
78.67

> <JCHEM_REFRACTIVITY>
60.5423

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proxyphylline

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256878 (Proxyphylline)

HMDB0256878
     RDKit          3D
Proxyphylline
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0928    0.9761   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759    0.1460    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -1.1588    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    0.0451   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -0.7529   -0.8651 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.0766   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -2.3996   -0.6522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -1.2900   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -0.2354   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.0717   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    2.0124   -0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    1.2799    0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957    2.6442    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    0.2435    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701    0.4588    0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -1.0410    0.0974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861   -2.1128    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731    1.7477    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    1.4588   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    0.3643   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    0.5935    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -1.5533    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -0.5088   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    1.0213   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.7646   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    3.3190    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    3.0313   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    2.7122    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206   -1.9633    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030   -2.1811   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -3.0874    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  9  5  1  0
 16  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END
Download

PDB for HMDB0256878 (Proxyphylline)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -3.281   0.583   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4    6   14                                                       
CONECT    5   11   14                                                       
CONECT    6    1    4   15                                                  
CONECT    7    8    9   14                                                  
CONECT    8    7   11   12                                                  
CONECT    9    7   13   16                                                  
CONECT   10   12   13   17                                                  
CONECT   11    5    8                                                       
CONECT   12    2    8   10                                                  
CONECT   13    3    9   10                                                  
CONECT   14    4    5    7                                                  
CONECT   15    6                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
Download

3D PDB for HMDB0256878 (Proxyphylline)

COMPND    HMDB0256878
HETATM    1  C1  UNL     1       4.093   0.976  -0.143  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.876   0.146   0.162  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.203  -1.159   0.529  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.057   0.045  -1.126  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.871  -0.753  -0.865  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.771  -2.077  -0.998  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.501  -2.400  -0.652  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.172  -1.290  -0.313  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.295  -0.235  -0.448  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.714   1.072  -0.161  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.099   2.012  -0.291  1.00  0.00           O  
HETATM   12  N3  UNL     1      -1.968   1.280   0.245  1.00  0.00           N  
HETATM   13  C8  UNL     1      -2.396   2.644   0.542  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.790   0.244   0.366  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.970   0.459   0.750  1.00  0.00           O  
HETATM   16  N4  UNL     1      -2.424  -1.041   0.097  1.00  0.00           N  
HETATM   17  C10 UNL     1      -3.386  -2.113   0.257  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.173   1.748   0.660  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.027   1.459  -1.139  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.034   0.364  -0.053  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.236   0.593   0.939  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.547  -1.553   1.141  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.658  -0.509  -1.892  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.828   1.021  -1.540  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.558  -2.765  -1.321  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.529   3.319   0.576  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.068   3.031  -0.260  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.928   2.712   1.492  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.921  -1.963   1.228  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.103  -2.181  -0.577  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.867  -3.087   0.343  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22
CONECT    4    5   23   24
CONECT    5    6    9
CONECT    6    7    7   25
CONECT    7    8
CONECT    8    9    9   16
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14
CONECT   13   26   27   28
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   29   30   31
END
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SMILES for HMDB0256878 (Proxyphylline)

CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C
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INCHI for HMDB0256878 (Proxyphylline)

InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
MonophyllinKegg
SpasmolysinMeSH
PurophyllinMeSH
ProxiphyllineMeSH
7-(2-Hydroxypropyl)theophyllineMeSH
Chemical FormulaC10H14N4O3
Average Molecular Weight238.247
Monoisotopic Molecular Weight238.106590327
IUPAC Name7-(2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Traditional Nameproxyphylline
CAS Registry NumberNot Available
SMILES
CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C
InChI Identifier
InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3
InChI KeyKYHQZNGJUGFTGR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentXanthines
Alternative Parents
Substituents
  • Xanthine
  • 6-oxopurine
  • Purinone
  • Alkaloid or derivatives
  • Pyrimidone
  • N-substituted imidazole
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Secondary alcohol
  • Lactam
  • Urea
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Alcohol
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.27ALOGPS
logP-0.82ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)15.17ChemAxon
pKa (Strongest Basic)-0.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area78.67 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.54 m³·mol⁻¹ChemAxon
Polarizability23.66 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+148.93130932474
DeepCCS[M-H]-146.57330932474
DeepCCS[M-2H]-180.35330932474
DeepCCS[M+Na]+155.3530932474
AllCCS[M+H]+152.632859911
AllCCS[M+H-H2O]+149.032859911
AllCCS[M+NH4]+156.032859911
AllCCS[M+Na]+157.032859911
AllCCS[M-H]-154.732859911
AllCCS[M+Na-2H]-154.932859911
AllCCS[M+HCOO]-155.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ProxyphyllineCC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C2592.9Standard polar33892256
ProxyphyllineCC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C2088.8Standard non polar33892256
ProxyphyllineCC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C2065.8Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13449
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4806
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkProxyphylline
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]