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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:03:25 UTC

Update Date

2021-09-26 23:12:17 UTC

HMDB ID

HMDB0256542

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Picumast

Description

Picumast belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review a significant number of articles have been published on Picumast. This compound has been identified in human blood as reported by (PMID: 31557052 ). Picumast is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Picumast 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

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

  Mrv1652309112119032D          

 31 34  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END

HMDB0256542
     RDKit          3D
Picumast
 60 63  0  0  0  0  0  0  0  0999 V2000
   -9.6598    0.4268    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1760    0.3256    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4736   -0.2214   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2079   -0.7215   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929   -0.3081   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -0.8429   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -0.9030   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -0.4313   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -0.4846   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    0.0056    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -0.1555    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    0.6148   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    0.5450   -0.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -0.6609   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099   -0.9571   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -0.0039    0.8068 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6961   -0.2787    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -0.2180    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4141    0.9500    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4101    1.0392   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479   -0.1079   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917   -0.0586   -2.7719 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1125   -1.3053   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133   -1.3478   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    1.3558    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    1.6847   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    0.1020    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4341    0.1671    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1230    0.6817    1.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4285    0.7723    1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0736    1.2727    2.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0771   -0.6085    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9767    0.8062    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0254    1.0800   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2198   -0.2736   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7359   -0.3844   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3141   -1.8260   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867   -1.2145   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -1.3194   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781    1.0549    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.6218    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -1.2551    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    0.0745    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    1.6761   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    0.2187   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -0.7066   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -1.5351   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -0.7694   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -1.9913    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    0.4948    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257   -1.2381    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507    1.8537    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9322    1.9602   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3551   -2.2237   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5898   -2.2773   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    2.0298    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568    1.4968   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    2.2123   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    2.4588    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    0.4758    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 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  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
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
  8 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30  2  1  0
 28  5  1  0
 26 13  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
M  END

  Mrv1652309112119032D          

 31 34  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256542

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C)C2=C(OC1=O)C=C(OCCCN1CCN(CC3=CC=C(Cl)C=C3)CC1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H29ClN2O3/c1-18-19(2)25(29)31-24-16-22(8-9-23(18)24)30-15-3-10-27-11-13-28(14-12-27)17-20-4-6-21(26)7-5-20/h4-9,16H,3,10-15,17H2,1-2H3

> <INCHI_KEY>
USCSJAIWXWYTEH-UHFFFAOYSA-N

> <FORMULA>
C25H29ClN2O3

> <MOLECULAR_WEIGHT>
440.97

> <EXACT_MASS>
440.1866705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.78740202448768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(3-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}propoxy)-3,4-dimethyl-2H-chromen-2-one

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.574875078

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.6664042262490115

> <JCHEM_POLAR_SURFACE_AREA>
42.010000000000005

> <JCHEM_REFRACTIVITY>
125.00289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(3-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}propoxy)-3,4-dimethylchromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256542
     RDKit          3D
Picumast
 60 63  0  0  0  0  0  0  0  0999 V2000
   -9.6598    0.4268    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1760    0.3256    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4736   -0.2214   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2079   -0.7215   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929   -0.3081   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -0.8429   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -0.9030   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -0.4313   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -0.4846   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    0.0056    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -0.1555    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    0.6148   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    0.5450   -0.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -0.6609   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099   -0.9571   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -0.0039    0.8068 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6961   -0.2787    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -0.2180    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4141    0.9500    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4101    1.0392   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479   -0.1079   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917   -0.0586   -2.7719 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1125   -1.3053   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133   -1.3478   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    1.3558    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    1.6847   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    0.1020    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4341    0.1671    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1230    0.6817    1.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4285    0.7723    1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0736    1.2727    2.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0771   -0.6085    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9767    0.8062    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0254    1.0800   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2198   -0.2736   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7359   -0.3844   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3141   -1.8260   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867   -1.2145   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -1.3194   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781    1.0549    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.6218    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -1.2551    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    0.0745    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    1.6761   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    0.2187   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -0.7066   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -1.5351   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -0.7694   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -1.9913    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    0.4948    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257   -1.2381    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507    1.8537    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9322    1.9602   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3551   -2.2237   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5898   -2.2773   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    2.0298    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568    1.4968   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    2.2123   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    2.4588    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    0.4758    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 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  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
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
  8 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30  2  1  0
 28  5  1  0
 26 13  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
M  END

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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      10.669  -9.240   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0      12.003 -16.170   0.000  0.00  0.00          Cl+0
HETATM   31  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   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   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27                                                            
CONECT   31    3                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0256542
HETATM    1  C1  UNL     1      -9.660   0.427   0.759  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.176   0.326   0.774  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.474  -0.221  -0.287  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.208  -0.721  -1.462  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.093  -0.308  -0.261  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.346  -0.843  -1.290  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.954  -0.903  -1.207  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.287  -0.431  -0.098  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.886  -0.485  -0.000  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.223   0.006   1.151  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.272  -0.155   1.024  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.762   0.615  -0.169  1.00  0.00           C  
HETATM   13  N1  UNL     1       2.151   0.545  -0.393  1.00  0.00           N  
HETATM   14  C12 UNL     1       2.737  -0.661  -0.791  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.110  -0.957  -0.236  1.00  0.00           C  
HETATM   16  N2  UNL     1       4.437  -0.004   0.807  1.00  0.00           N  
HETATM   17  C14 UNL     1       5.696  -0.279   1.420  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.759  -0.218   0.383  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.414   0.950   0.100  1.00  0.00           C  
HETATM   20  C17 UNL     1       8.410   1.039  -0.859  1.00  0.00           C  
HETATM   21  C18 UNL     1       8.748  -0.108  -1.554  1.00  0.00           C  
HETATM   22 CL1  UNL     1       9.992  -0.059  -2.772  1.00  0.00          CL  
HETATM   23  C19 UNL     1       8.113  -1.305  -1.301  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.113  -1.348  -0.324  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.304   1.356   0.349  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.939   1.685  -0.153  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.039   0.102   0.926  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.434   0.167   0.853  1.00  0.00           C  
HETATM   29  O2  UNL     1      -6.123   0.682   1.846  1.00  0.00           O  
HETATM   30  C25 UNL     1      -7.428   0.772   1.841  1.00  0.00           C  
HETATM   31  O3  UNL     1      -8.074   1.273   2.811  1.00  0.00           O  
HETATM   32  H1  UNL     1     -10.077  -0.609   0.689  1.00  0.00           H  
HETATM   33  H2  UNL     1      -9.977   0.806   1.770  1.00  0.00           H  
HETATM   34  H3  UNL     1     -10.025   1.080  -0.042  1.00  0.00           H  
HETATM   35  H4  UNL     1      -9.220  -0.274  -1.458  1.00  0.00           H  
HETATM   36  H5  UNL     1      -7.736  -0.384  -2.421  1.00  0.00           H  
HETATM   37  H6  UNL     1      -8.314  -1.826  -1.460  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.887  -1.214  -2.165  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.396  -1.319  -2.010  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.478   1.055   1.364  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.568  -0.622   2.007  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.434  -1.255   0.829  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.788   0.075   1.953  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.456   1.676  -0.098  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.237   0.219  -1.077  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.759  -0.707  -1.920  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.093  -1.535  -0.508  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.838  -0.769  -1.061  1.00  0.00           H  
HETATM   49  H18 UNL     1       4.205  -1.991   0.079  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.975   0.495   2.176  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.726  -1.238   1.964  1.00  0.00           H  
HETATM   52  H21 UNL     1       7.151   1.854   0.648  1.00  0.00           H  
HETATM   53  H22 UNL     1       8.932   1.960  -1.087  1.00  0.00           H  
HETATM   54  H23 UNL     1       8.355  -2.224  -1.829  1.00  0.00           H  
HETATM   55  H24 UNL     1       6.590  -2.277  -0.097  1.00  0.00           H  
HETATM   56  H25 UNL     1       4.570   2.030   1.192  1.00  0.00           H  
HETATM   57  H26 UNL     1       5.057   1.497  -0.453  1.00  0.00           H  
HETATM   58  H27 UNL     1       3.066   2.212  -1.149  1.00  0.00           H  
HETATM   59  H28 UNL     1       2.432   2.459   0.474  1.00  0.00           H  
HETATM   60  H29 UNL     1      -3.535   0.476   1.802  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   30
CONECT    3    4    5
CONECT    4   35   36   37
CONECT    5    6    6   28
CONECT    6    7   38
CONECT    7    8    8   39
CONECT    8    9   27
CONECT    9   10
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   26
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   25
CONECT   17   18   50   51
CONECT   18   19   19   24
CONECT   19   20   52
CONECT   20   21   21   53
CONECT   21   22   23
CONECT   23   24   24   54
CONECT   24   55
CONECT   25   26   56   57
CONECT   26   58   59
CONECT   27   28   28   60
CONECT   28   29
CONECT   29   30
CONECT   30   31   31
END

HMDB0256542
     RDKit          3D
Picumast
 60 63  0  0  0  0  0  0  0  0999 V2000
   -9.6598    0.4268    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1760    0.3256    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4736   -0.2214   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2079   -0.7215   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929   -0.3081   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -0.8429   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -0.9030   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -0.4313   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -0.4846   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    0.0056    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -0.1555    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    0.6148   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dimethyl-7-(4-(p-chlorobenzyl)piperazin-1-yl)propoxycoumarin.di-HCL	HMDB

Chemical Formula

C₂₅H₂₉ClN₂O₃

Average Molecular Weight

440.97

Monoisotopic Molecular Weight

440.1866705

IUPAC Name

7-(3-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}propoxy)-3,4-dimethyl-2H-chromen-2-one

Traditional Name

7-(3-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}propoxy)-3,4-dimethylchromen-2-one

CAS Registry Number

Not Available

SMILES

CC1=C(C)C2=C(OC1=O)C=C(OCCCN1CCN(CC3=CC=C(Cl)C=C3)CC1)C=C2

InChI Identifier

InChI=1S/C25H29ClN2O3/c1-18-19(2)25(29)31-24-16-22(8-9-23(18)24)30-15-3-10-27-11-13-28(14-12-27)17-20-4-6-21(26)7-5-20/h4-9,16H,3,10-15,17H2,1-2H3

InChI Key

USCSJAIWXWYTEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Benzylamine
Phenylmethylamine
Alkyl aryl ether
Chlorobenzene
Halobenzene
Pyranone
N-alkylpiperazine
Aralkylamine
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyran
Aryl chloride
Piperazine
1,4-diazinane
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Lactone
Azacycle
Ether
Oxacycle
Organoheterocyclic compound
Organohalogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.21	ALOGPS
logP	4.57	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	7.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.01 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	125 m³·mol⁻¹	ChemAxon
Polarizability	49.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	203.553	30932474
DeepCCS	[M-H]-	201.195	30932474
DeepCCS	[M-2H]-	235.251	30932474
DeepCCS	[M+Na]+	210.479	30932474
AllCCS	[M+H]+	206.4	32859911
AllCCS	[M+H-H2O]+	204.2	32859911
AllCCS	[M+NH4]+	208.4	32859911
AllCCS	[M+Na]+	209.0	32859911
AllCCS	[M-H]-	201.4	32859911
AllCCS	[M+Na-2H]-	201.5	32859911
AllCCS	[M+HCOO]-	201.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Picumast	CC1=C(C)C2=C(OC1=O)C=C(OCCCN1CCN(CC3=CC=C(Cl)C=C3)CC1)C=C2	4340.4	Standard polar	33892256
Picumast	CC1=C(C)C2=C(OC1=O)C=C(OCCCN1CCN(CC3=CC=C(Cl)C=C3)CC1)C=C2	3543.8	Standard non polar	33892256
Picumast	CC1=C(C)C2=C(OC1=O)C=C(OCCCN1CCN(CC3=CC=C(Cl)C=C3)CC1)C=C2	3997.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Picumast GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-0692000000-178e083a5cb161a36058	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Picumast GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

381923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

431850

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Picumast (HMDB0256542)

MOL for HMDB0256542 (Picumast)

3D MOL for HMDB0256542 (Picumast)

3D SDF for HMDB0256542 (Picumast)

3D-SDF for HMDB0256542 (Picumast)

PDB for HMDB0256542 (Picumast)

3D PDB for HMDB0256542 (Picumast)

SMILES for HMDB0256542 (Picumast)

INCHI for HMDB0256542 (Picumast)

Structure for HMDB0256542 (Picumast)

3D Structure for HMDB0256542 (Picumast)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra