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Showing metabocard for Cinepazide (HMDB0250262)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:14:45 UTC
Update Date2021-09-26 23:01:37 UTC
HMDB IDHMDB0250262
Secondary Accession NumbersNone
Metabolite Identification
Common NameCinepazide
DescriptionCinepazime belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. Based on a literature review very few articles have been published on Cinepazime. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cinepazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cinepazide 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 HMDB0250262 (Cinepazide)


  Mrv1652309112109152D          

 30 32  0  0  0  0            999 V2000
   -3.5724   13.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   12.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   12.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13  5  1  4  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  1  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  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250262 (Cinepazide)

HMDB0250262
     RDKit          3D
Cinepazide
 61 63  0  0  0  0  0  0  0  0999 V2000
   -5.0374   -0.8203    3.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580   -0.6461    2.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5409   -0.4539    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -0.4194    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -0.2236   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -0.1981   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -0.0171   -1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    0.0370   -2.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.2445   -3.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -0.0947   -1.5917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.0232   -2.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    0.9649   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    0.8192   -0.2601 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    1.1395    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791    0.2383    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365   -0.7492   -0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4269    0.4724    0.7629 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564    1.5712    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9068    1.0165    2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6783    0.2354    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -0.3507    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642   -0.4418    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -0.3477   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -0.0666   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447   -0.0955   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0713    0.0703   -1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601    0.2700   -3.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4916   -0.2906    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8328   -0.3208    0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4921   -1.5763    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    0.1697    4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131   -1.1967    4.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -1.4624    3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306   -0.5459    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -0.3421    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872    0.1221   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    0.3861   -3.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -0.9748   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    1.9980   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    0.8346   -2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458    1.1581    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    2.2121    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    1.7514    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408    2.4864    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    1.8668    2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161    0.3373    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2838   -0.5487    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210    0.9039    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183   -1.3969    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992   -0.4795   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -1.2619   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -0.5105    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007    0.4763    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -1.3027    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    0.0874   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583   -0.4370   -3.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4806    1.3296   -3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400   -0.0115   -3.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3571   -2.1162   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5762   -1.3592    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1456   -2.1634    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 29 30  1  0
 28  3  1  0
 23 10  1  0
 21 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
M  END
Download

3D SDF for HMDB0250262 (Cinepazide)


  Mrv1652309112109152D          

 30 32  0  0  0  0            999 V2000
   -3.5724   13.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   12.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   12.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13  5  1  4  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  1  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  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250262

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3

> <INCHI_KEY>
RCUDFXMNPQNBDU-UHFFFAOYSA-N

> <FORMULA>
C22H31N3O5

> <MOLECULAR_WEIGHT>
417.506

> <EXACT_MASS>
417.22637111

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.38627961986778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
0.6747918523333332

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.914866733729342

> <JCHEM_POLAR_SURFACE_AREA>
71.55

> <JCHEM_REFRACTIVITY>
115.35639999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250262 (Cinepazide)

HMDB0250262
     RDKit          3D
Cinepazide
 61 63  0  0  0  0  0  0  0  0999 V2000
   -5.0374   -0.8203    3.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580   -0.6461    2.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5409   -0.4539    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -0.4194    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -0.2236   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -0.1981   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -0.0171   -1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    0.0370   -2.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.2445   -3.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -0.0947   -1.5917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.0232   -2.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    0.9649   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    0.8192   -0.2601 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    1.1395    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791    0.2383    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365   -0.7492   -0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4269    0.4724    0.7629 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564    1.5712    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9068    1.0165    2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6783    0.2354    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -0.3507    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642   -0.4418    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -0.3477   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -0.0666   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447   -0.0955   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0713    0.0703   -1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601    0.2700   -3.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4916   -0.2906    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8328   -0.3208    0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4921   -1.5763    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    0.1697    4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131   -1.1967    4.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -1.4624    3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306   -0.5459    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -0.3421    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872    0.1221   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    0.3861   -3.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -0.9748   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    1.9980   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    0.8346   -2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458    1.1581    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    2.2121    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    1.7514    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408    2.4864    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    1.8668    2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161    0.3373    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2838   -0.5487    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210    0.9039    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183   -1.3969    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992   -0.4795   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -1.2619   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -0.5105    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007    0.4763    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -1.3027    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    0.0874   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583   -0.4370   -3.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4806    1.3296   -3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400   -0.0115   -3.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3571   -2.1162   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5762   -1.3592    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1456   -2.1634    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 29 30  1  0
 28  3  1  0
 23 10  1  0
 21 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
M  END
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PDB for HMDB0250262 (Cinepazide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.668  24.950   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335  24.180   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335  22.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  21.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  20.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  19.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  20.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  21.870   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.002  22.640   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -9.336  21.870   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.002  19.560   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.336  20.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  19.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  18.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  17.250   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.000  18.020   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -1.334  15.710   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.000  14.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  13.400   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.334  12.630   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.667  13.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  14.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  11.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  11.090   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -0.000   8.780   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.246   7.875   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.770   6.410   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.770   6.410   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.246   7.875   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END
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3D PDB for HMDB0250262 (Cinepazide)

COMPND    HMDB0250262
HETATM    1  C1  UNL     1      -5.037  -0.820   3.799  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.958  -0.646   2.740  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.541  -0.454   1.435  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.215  -0.419   1.079  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.814  -0.224  -0.249  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.372  -0.198  -0.567  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.910  -0.017  -1.767  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.564   0.037  -2.260  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.415   0.244  -3.556  1.00  0.00           O  
HETATM   10  N1  UNL     1       0.662  -0.095  -1.592  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.904   0.023  -2.373  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.872   0.965  -1.696  1.00  0.00           C  
HETATM   13  N2  UNL     1       2.846   0.819  -0.260  1.00  0.00           N  
HETATM   14  C10 UNL     1       4.058   1.139   0.396  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.179   0.238   0.155  1.00  0.00           C  
HETATM   16  O3  UNL     1       5.036  -0.749  -0.596  1.00  0.00           O  
HETATM   17  N3  UNL     1       6.427   0.472   0.763  1.00  0.00           N  
HETATM   18  C12 UNL     1       6.756   1.571   1.659  1.00  0.00           C  
HETATM   19  C13 UNL     1       7.907   1.016   2.488  1.00  0.00           C  
HETATM   20  C14 UNL     1       8.678   0.235   1.453  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.605  -0.351   0.597  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.264  -0.442   0.140  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.758  -0.348  -0.164  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.787  -0.067  -1.188  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.145  -0.095  -0.867  1.00  0.00           C  
HETATM   26  O4  UNL     1      -7.071   0.070  -1.871  1.00  0.00           O  
HETATM   27  C20 UNL     1      -6.760   0.270  -3.222  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.492  -0.291   0.451  1.00  0.00           C  
HETATM   29  O5  UNL     1      -7.833  -0.321   0.781  1.00  0.00           O  
HETATM   30  C22 UNL     1      -8.492  -1.576   0.748  1.00  0.00           C  
HETATM   31  H1  UNL     1      -4.569   0.170   4.077  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.513  -1.197   4.715  1.00  0.00           H  
HETATM   33  H3  UNL     1      -4.188  -1.462   3.493  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.431  -0.546   1.839  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.718  -0.342   0.290  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.687   0.122  -2.560  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.616   0.386  -3.373  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.361  -0.975  -2.498  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.552   1.998  -1.929  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.899   0.835  -2.044  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.846   1.158   1.502  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.299   2.212   0.156  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.922   1.751   2.384  1.00  0.00           H  
HETATM   44  H14 UNL     1       7.041   2.486   1.117  1.00  0.00           H  
HETATM   45  H15 UNL     1       8.472   1.867   2.886  1.00  0.00           H  
HETATM   46  H16 UNL     1       7.516   0.337   3.262  1.00  0.00           H  
HETATM   47  H17 UNL     1       9.284  -0.549   1.951  1.00  0.00           H  
HETATM   48  H18 UNL     1       9.321   0.904   0.852  1.00  0.00           H  
HETATM   49  H19 UNL     1       7.418  -1.397   0.978  1.00  0.00           H  
HETATM   50  H20 UNL     1       7.899  -0.480  -0.459  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.742  -1.262  -0.390  1.00  0.00           H  
HETATM   52  H22 UNL     1       2.345  -0.510   1.243  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.401   0.476   0.446  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.318  -1.303   0.143  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.534   0.087  -2.222  1.00  0.00           H  
HETATM   56  H26 UNL     1      -5.958  -0.437  -3.573  1.00  0.00           H  
HETATM   57  H27 UNL     1      -6.481   1.330  -3.390  1.00  0.00           H  
HETATM   58  H28 UNL     1      -7.640  -0.012  -3.873  1.00  0.00           H  
HETATM   59  H29 UNL     1      -8.357  -2.116  -0.191  1.00  0.00           H  
HETATM   60  H30 UNL     1      -9.576  -1.359   0.885  1.00  0.00           H  
HETATM   61  H31 UNL     1      -8.146  -2.163   1.631  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   34
CONECT    5    6   24   24
CONECT    6    7    7   35
CONECT    7    8   36
CONECT    8    9    9   10
CONECT   10   11   23
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   22
CONECT   14   15   41   42
CONECT   15   16   16   17
CONECT   17   18   21
CONECT   18   19   43   44
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   49   50
CONECT   22   23   51   52
CONECT   23   53   54
CONECT   24   25   55
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   56   57   58
CONECT   28   29
CONECT   29   30
CONECT   30   59   60   61
END
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SMILES for HMDB0250262 (Cinepazide)

COC1=CC(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)=CC(OC)=C1OC
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INCHI for HMDB0250262 (Cinepazide)

InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC22H31N3O5
Average Molecular Weight417.506
Monoisotopic Molecular Weight417.22637111
IUPAC Name1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Traditional Name1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CAS Registry NumberNot Available
SMILES
COC1=CC(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)=CC(OC)=C1OC
InChI Identifier
InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3
InChI KeyRCUDFXMNPQNBDU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassNot Available
Direct ParentCinnamic acids and derivatives
Alternative Parents
Substituents
  • Cinnamic acid or derivatives
  • Alpha-amino acid or derivatives
  • N-piperazineacetamide
  • Phenoxy compound
  • Anisole
  • N-acylpyrrolidine
  • Methoxybenzene
  • Phenol ether
  • Styrene
  • Alkyl aryl ether
  • N-alkylpiperazine
  • Monocyclic benzene moiety
  • 1,4-diazinane
  • Piperazine
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Amino acid or derivatives
  • Carboxamide group
  • Organoheterocyclic compound
  • Azacycle
  • Ether
  • Carboxylic acid derivative
  • Amine
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.67ALOGPS
logP0.67ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)5.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area71.55 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity115.36 m³·mol⁻¹ChemAxon
Polarizability46.39 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+199.52830932474
DeepCCS[M-H]-197.12230932474
DeepCCS[M-2H]-231.46230932474
DeepCCS[M+Na]+206.68930932474
AllCCS[M+H]+199.132859911
AllCCS[M+H-H2O]+196.732859911
AllCCS[M+NH4]+201.332859911
AllCCS[M+Na]+201.932859911
AllCCS[M-H]-197.732859911
AllCCS[M+Na-2H]-198.832859911
AllCCS[M+HCOO]-200.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CinepazideCOC1=CC(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)=CC(OC)=C1OC4412.8Standard polar33892256
CinepazideCOC1=CC(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)=CC(OC)=C1OC3359.5Standard non polar33892256
CinepazideCOC1=CC(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)=CC(OC)=C1OC3872.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cinepazide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00r2-6739100000-6b4b10ace354772c123d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinepazide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinepazide 10V, Positive-QTOFsplash10-014i-0000900000-06786a015c943aa7f6732021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinepazide 20V, Positive-QTOFsplash10-014i-3123900000-aa8230bb2ec41a5b5f672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinepazide 40V, Positive-QTOFsplash10-00bc-4429000000-3b7c63673580272a56ae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinepazide 10V, Negative-QTOFsplash10-014i-1300900000-7d6d61c8e8c02ba8838c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinepazide 20V, Negative-QTOFsplash10-016r-1529500000-2d5e24b7136b866e15742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinepazide 40V, Negative-QTOFsplash10-03kl-5229200000-92a6d7f3b9fe26193d882021-10-12Wishart LabView Spectrum
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2657
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2759
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 ]