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Showing metabocard for Mardepodect (HMDB0256365)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:43:34 UTC
Update Date2021-09-26 23:11:58 UTC
HMDB IDHMDB0256365
Secondary Accession NumbersNone
Metabolite Identification
Common NameMardepodect
DescriptionMardepodect belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on Mardepodect. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mardepodect is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mardepodect 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 HMDB0256365 (Mardepodect)

PF9
  Mrv0541 02241214032D          

 30 34  0  0  0  0            999 V2000
    1.0327   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -1.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    1.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.4409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    0.8546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  4 17  2  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  1  2  0  0  0  0
  8 30  1  0  0  0  0
  9 26  2  0  0  0  0
 10 13  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  2  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  2  2  0  0  0  0
 21  7  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  2  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29  6  1  0  0  0  0
 30 25  2  0  0  0  0
M  END
Download

3D MOL for HMDB0256365 (Mardepodect)

HMDB0256365
     RDKit          3D
Mardepodect
 50 54  0  0  0  0  0  0  0  0999 V2000
   -6.5115    1.6710   -3.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413    1.1825   -2.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8330    0.6054   -1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658    0.2752   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820   -0.3652    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242    0.2259    1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481   -0.3883    2.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -1.6360    3.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0153   -2.2661    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875   -1.6471    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    0.6888   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.5431   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.6928   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -0.7939   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    0.3498   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093    0.2168   -0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -1.0491   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -0.8145    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215   -0.9027   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -0.6820   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838   -0.3655    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9085   -0.1393    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936    0.1725    2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369    0.2571    3.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104    0.0278    2.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -0.2872    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -0.5079    1.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    1.5934   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    1.6704   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    1.2164   -2.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454    0.9533   -4.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814    2.6784   -3.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4933    1.8264   -3.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8469    0.4303   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    1.2193    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    0.1147    3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3975   -3.2707    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369   -2.1502   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -1.5796   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -1.7363   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -1.5067    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -1.6857   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -1.1479   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313   -0.7404   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464   -0.2111    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248    0.3558    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106    0.5023    4.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267    0.0834    3.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    2.4793   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    2.6602   -1.3289 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 15 28  1  0
 28 29  2  0
 11 30  2  0
 30  2  1  0
 10  5  1  0
 29 12  1  0
 27 18  1  0
 26 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
M  END
Download

3D SDF for HMDB0256365 (Mardepodect)

PF9
  Mrv0541 02241214032D          

 30 34  0  0  0  0            999 V2000
    1.0327   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -1.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    1.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.4409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    0.8546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  4 17  2  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  1  2  0  0  0  0
  8 30  1  0  0  0  0
  9 26  2  0  0  0  0
 10 13  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  2  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  2  2  0  0  0  0
 21  7  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  2  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29  6  1  0  0  0  0
 30 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256365

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=C(C(=N1)C1=CC=C(OCC2=NC3=CC=CC=C3C=C2)C=C1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3

> <INCHI_KEY>
AZEXWHKOMMASPA-UHFFFAOYSA-N

> <FORMULA>
C25H20N4O

> <MOLECULAR_WEIGHT>
392.4525

> <EXACT_MASS>
392.163711282

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.897988166842175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[1-methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.6696628936666675

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.306229659757993

> <JCHEM_POLAR_SURFACE_AREA>
52.83

> <JCHEM_REFRACTIVITY>
127.1798

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[1-methyl-4-(pyridin-4-yl)pyrazol-3-yl]phenoxymethyl}quinoline

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256365 (Mardepodect)

HMDB0256365
     RDKit          3D
Mardepodect
 50 54  0  0  0  0  0  0  0  0999 V2000
   -6.5115    1.6710   -3.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413    1.1825   -2.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8330    0.6054   -1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658    0.2752   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820   -0.3652    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242    0.2259    1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481   -0.3883    2.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -1.6360    3.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0153   -2.2661    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875   -1.6471    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    0.6888   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.5431   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.6928   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -0.7939   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    0.3498   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093    0.2168   -0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -1.0491   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -0.8145    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215   -0.9027   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -0.6820   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838   -0.3655    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9085   -0.1393    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936    0.1725    2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369    0.2571    3.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104    0.0278    2.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -0.2872    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -0.5079    1.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    1.5934   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    1.6704   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    1.2164   -2.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454    0.9533   -4.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814    2.6784   -3.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4933    1.8264   -3.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8469    0.4303   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    1.2193    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    0.1147    3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3975   -3.2707    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369   -2.1502   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -1.5796   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -1.7363   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -1.5067    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -1.6857   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -1.1479   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313   -0.7404   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464   -0.2111    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248    0.3558    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106    0.5023    4.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267    0.0834    3.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    2.4793   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    2.6602   -1.3289 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 15 28  1  0
 28 29  2  0
 11 30  2  0
 30  2  1  0
 10  5  1  0
 29 12  1  0
 27 18  1  0
 26 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
M  END
Download

PDB for HMDB0256365 (Mardepodect)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PF9                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.928  -0.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.740  -2.255   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.844   0.139   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.773   1.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.074   3.905   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.408   1.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.594   0.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.074   2.365   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.741   4.675   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.668  -2.398   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.555  -6.283   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.929  -4.876   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.699  -3.543   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.988  -0.892   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.164   1.645   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.629   2.121   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.453  -0.416   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.422  -4.556   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.261  -3.025   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.928  -2.255   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.740  -0.715   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.594  -3.025   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.073   0.055   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.073   1.595   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.407   2.365   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.407   3.905   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.408   4.675   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.742   3.905   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.742   2.365   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -4.741   1.595   0.000  0.00  0.00           N+0
CONECT    1   20    7                                                       
CONECT    2   22   21                                                       
CONECT    3   14   15                                                       
CONECT    4   17   16                                                       
CONECT    5    9    8   27                                                  
CONECT    6    8   29                                                       
CONECT    7    1   21                                                       
CONECT    8    5    6   30                                                  
CONECT    9    5   26                                                       
CONECT   10   13   14   19                                                  
CONECT   11   12                                                            
CONECT   12   11   13   18                                                  
CONECT   13   10   12                                                       
CONECT   14    3   10   17                                                  
CONECT   15    3   16                                                       
CONECT   16    4   15                                                       
CONECT   17    4   14                                                       
CONECT   18   12   19                                                       
CONECT   19   10   18   20                                                  
CONECT   20    1   19   22                                                  
CONECT   21    2    7   23                                                  
CONECT   22    2   20                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26    9   25                                                       
CONECT   27    5   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    6                                                       
CONECT   30    8   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END
Download

3D PDB for HMDB0256365 (Mardepodect)

COMPND    HMDB0256365
HETATM    1  C1  UNL     1      -6.512   1.671  -3.568  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.541   1.183  -2.575  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.833   0.605  -1.395  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.666   0.275  -0.724  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.582  -0.365   0.583  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.024   0.226   1.697  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.948  -0.388   2.930  1.00  0.00           C  
HETATM    8  N2  UNL     1      -4.455  -1.636   3.023  1.00  0.00           N  
HETATM    9  C7  UNL     1      -5.015  -2.266   1.960  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.088  -1.647   0.733  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.657   0.689  -1.573  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.235   0.543  -1.280  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.684  -0.693  -1.102  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.336  -0.794  -0.825  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.463   0.350  -0.728  1.00  0.00           C  
HETATM   16  O1  UNL     1       1.809   0.217  -0.450  1.00  0.00           O  
HETATM   17  C14 UNL     1       2.425  -1.049  -0.253  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.882  -0.815   0.026  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.821  -0.903  -0.976  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.155  -0.682  -0.701  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.584  -0.366   0.589  1.00  0.00           C  
HETATM   22  C19 UNL     1       7.909  -0.139   0.892  1.00  0.00           C  
HETATM   23  C20 UNL     1       8.294   0.172   2.183  1.00  0.00           C  
HETATM   24  C21 UNL     1       7.337   0.257   3.178  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.010   0.028   2.861  1.00  0.00           C  
HETATM   26  C23 UNL     1       5.611  -0.287   1.563  1.00  0.00           C  
HETATM   27  N3  UNL     1       4.306  -0.508   1.272  1.00  0.00           N  
HETATM   28  C24 UNL     1      -0.100   1.593  -0.909  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.447   1.670  -1.183  1.00  0.00           C  
HETATM   30  N4  UNL     1      -4.224   1.216  -2.649  1.00  0.00           N  
HETATM   31  H1  UNL     1      -6.645   0.953  -4.385  1.00  0.00           H  
HETATM   32  H2  UNL     1      -6.181   2.678  -3.894  1.00  0.00           H  
HETATM   33  H3  UNL     1      -7.493   1.826  -3.056  1.00  0.00           H  
HETATM   34  H4  UNL     1      -6.847   0.430  -1.033  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.630   1.219   1.587  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.496   0.115   3.797  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.398  -3.271   2.129  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.537  -2.150  -0.124  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.304  -1.580  -1.177  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.151  -1.736  -0.676  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.952  -1.507   0.640  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.323  -1.686  -1.160  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.521  -1.148  -1.996  1.00  0.00           H  
HETATM   44  H14 UNL     1       6.931  -0.740  -1.457  1.00  0.00           H  
HETATM   45  H15 UNL     1       8.646  -0.211   0.095  1.00  0.00           H  
HETATM   46  H16 UNL     1       9.325   0.356   2.457  1.00  0.00           H  
HETATM   47  H17 UNL     1       7.611   0.502   4.211  1.00  0.00           H  
HETATM   48  H18 UNL     1       5.227   0.083   3.608  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.493   2.479  -0.838  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.905   2.660  -1.329  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   30
CONECT    3    4    4   34
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9
CONECT    9   10   10   37
CONECT   10   38
CONECT   11   12   30   30
CONECT   12   13   13   29
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16   28
CONECT   16   17
CONECT   17   18   41   42
CONECT   18   19   19   27
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22   26
CONECT   22   23   23   45
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   26   48
CONECT   26   27   27
CONECT   28   29   29   49
CONECT   29   50
END
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SMILES for HMDB0256365 (Mardepodect)

CN1C=C(C(=N1)C1=CC=C(OCC2=NC3=CC=CC=C3C=C2)C=C1)C1=CC=NC=C1
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INCHI for HMDB0256365 (Mardepodect)

InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-((4-(1-((11)C)Methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl)phenoxy)methyl)-quinolineMeSH
((11)C)MP-10MeSH
(11C)MP-10 CPDMeSH
MP-10 CompoundMeSH
2-((4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy)methyl)quinolineMeSH
Chemical FormulaC25H20N4O
Average Molecular Weight392.4525
Monoisotopic Molecular Weight392.163711282
IUPAC Name2-{4-[1-methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline
Traditional Name2-{4-[1-methyl-4-(pyridin-4-yl)pyrazol-3-yl]phenoxymethyl}quinoline
CAS Registry NumberNot Available
SMILES
CN1C=C(C(=N1)C1=CC=C(OCC2=NC3=CC=CC=C3C=C2)C=C1)C1=CC=NC=C1
InChI Identifier
InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
InChI KeyAZEXWHKOMMASPA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Quinoline
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Ether
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen 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
logP5.01ALOGPS
logP4.67ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)4.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.83 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity127.18 m³·mol⁻¹ChemAxon
Polarizability43.9 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+196.50130932474
DeepCCS[M-H]-194.14330932474
DeepCCS[M-2H]-227.84430932474
DeepCCS[M+Na]+203.07130932474
AllCCS[M+H]+199.632859911
AllCCS[M+H-H2O]+196.932859911
AllCCS[M+NH4]+202.232859911
AllCCS[M+Na]+202.932859911
AllCCS[M-H]-196.132859911
AllCCS[M+Na-2H]-195.332859911
AllCCS[M+HCOO]-194.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MardepodectCN1C=C(C(=N1)C1=CC=C(OCC2=NC3=CC=CC=C3C=C2)C=C1)C1=CC=NC=C15321.0Standard polar33892256
MardepodectCN1C=C(C(=N1)C1=CC=C(OCC2=NC3=CC=CC=C3C=C2)C=C1)C1=CC=NC=C13615.5Standard non polar33892256
MardepodectCN1C=C(C(=N1)C1=CC=C(OCC2=NC3=CC=CC=C3C=C2)C=C1)C1=CC=NC=C13890.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mardepodect GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f96-0869000000-9a386592baf0065f2a6f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mardepodect 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 - Mardepodect 10V, Positive-QTOFsplash10-0006-0109000000-6a741051477e482482372017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mardepodect 20V, Positive-QTOFsplash10-0006-0915000000-38b9973e86fed562b37b2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mardepodect 40V, Positive-QTOFsplash10-0006-1920000000-bfcefcb330e31d6711512017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mardepodect 10V, Negative-QTOFsplash10-0006-0039000000-7231c52391fe181b970b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mardepodect 20V, Negative-QTOFsplash10-0udi-0295000000-c8e863c856e8f9d2088c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mardepodect 40V, Negative-QTOFsplash10-0ff0-0290000000-cb1e56f7f6f27af8817c2017-07-26Wishart 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 IDDB08387
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9756702
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMardepodect
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 ]