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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:30:02 UTC

Update Date

2021-09-26 22:52:00 UTC

HMDB ID

HMDB0244335

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol

Description

2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond. Based on a literature review very few articles have been published on 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-({4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1h-inden-1-yl}amino)ethan-1-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol 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

  Mrv1652309102123302D          

 30 33  0  0  0  0            999 V2000
   -1.7871   -6.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -5.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   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
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    0.8250    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
   -1.0396    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    3.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -4.2507    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  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
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0244335
     RDKit          3D
2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl...
 57 60  0  0  0  0  0  0  0  0999 V2000
   -8.8850   -2.1811   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3783   -2.2086   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135   -0.9280    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -0.6948   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868   -1.7116   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308   -1.4834   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -0.2243   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    0.0057   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.9029   -0.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.3259   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505   -1.0340   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -2.3804   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060   -3.0603   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -2.3150   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -0.9611   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -0.3285   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    1.1023   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    1.1977    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    0.0087   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182   -0.5849    0.1432 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    0.0025    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2918    1.1294    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6091    2.2971    1.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    0.9653   -0.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    1.1374    0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    0.7882    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    0.5710    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8244    1.6517    0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228    2.9504    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    3.9154    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1928   -2.1991    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2494   -3.1204   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2639   -1.2824   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190   -2.9644    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1488   -2.5643   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948   -2.7462   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -2.2744   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -2.9417   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -4.1167   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -2.8174   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    1.6988   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    1.4147    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944    2.1491   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    1.2992    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383    0.2935   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -1.5484    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368   -0.7863    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4275    0.3756   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0808    0.8412    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110    1.3430    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329    3.0645    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    1.7707    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897    3.3437   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    2.9407    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3157    3.6084    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    4.9626    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536    3.8582    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
  7 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 27  4  1  0
 25  8  1  0
 16 11  1  0
 19 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  5 36  1  0
  6 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 26 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 30 57  1  0
M  END

  Mrv1652309102123302D          

 30 33  0  0  0  0            999 V2000
   -1.7871   -6.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -5.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   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
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    0.8250    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
   -1.0396    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    3.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -4.2507    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  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
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244335

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=C(OCC)C=C(C=C1)C1=NC(=NO1)C1=C2CCC(NCCO)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3

> <INCHI_KEY>
NUIKTBLZSPQGCP-UHFFFAOYSA-N

> <FORMULA>
C23H27N3O4

> <MOLECULAR_WEIGHT>
409.486

> <EXACT_MASS>
409.200156361

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.817094820142216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.8526356906666663

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.601142319949908

> <JCHEM_PKA_STRONGEST_BASIC>
8.963715703814445

> <JCHEM_POLAR_SURFACE_AREA>
89.64000000000001

> <JCHEM_REFRACTIVITY>
136.73149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244335
     RDKit          3D
2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl...
 57 60  0  0  0  0  0  0  0  0999 V2000
   -8.8850   -2.1811   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3783   -2.2086   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135   -0.9280    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -0.6948   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868   -1.7116   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308   -1.4834   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -0.2243   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    0.0057   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.9029   -0.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.3259   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505   -1.0340   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -2.3804   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060   -3.0603   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -2.3150   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -0.9611   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -0.3285   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    1.1023   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    1.1977    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    0.0087   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182   -0.5849    0.1432 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    0.0025    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2918    1.1294    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6091    2.2971    1.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    0.9653   -0.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    1.1374    0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    0.7882    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    0.5710    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8244    1.6517    0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228    2.9504    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    3.9154    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1928   -2.1991    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2494   -3.1204   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2639   -1.2824   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190   -2.9644    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1488   -2.5643   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948   -2.7462   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -2.2744   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -2.9417   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -4.1167   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -2.8174   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    1.6988   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    1.4147    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944    2.1491   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    1.2992    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383    0.2935   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -1.5484    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368   -0.7863    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4275    0.3756   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0808    0.8412    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110    1.3430    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329    3.0645    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    1.7707    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897    3.3437   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    2.9407    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3157    3.6084    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    4.9626    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536    3.8582    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
  7 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 27  4  1  0
 25  8  1  0
 16 11  1  0
 19 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  5 36  1  0
  6 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 26 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 30 57  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.336 -12.316   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.431 -11.070   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.580  -3.215   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       2.104  -4.680   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.941   3.481   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.447   3.801   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.923   5.265   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.892   6.410   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.310  -6.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.215  -8.096   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.747  -7.935   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   12   16   23                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   16   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   15                                                       
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28    5   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0244335
HETATM    1  C1  UNL     1      -8.885  -2.181  -0.103  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.378  -2.209  -0.203  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.814  -0.928   0.020  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.466  -0.695  -0.016  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.587  -1.712  -0.277  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.231  -1.483  -0.314  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.717  -0.224  -0.090  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.271   0.006  -0.127  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.314  -0.903  -0.350  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.896  -0.326  -0.307  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.150  -1.034  -0.502  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.220  -2.380  -0.753  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.406  -3.060  -0.931  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.582  -2.315  -0.846  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.562  -0.961  -0.596  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.372  -0.328  -0.427  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.578   1.102  -0.188  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.070   1.198   0.148  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.723   0.009  -0.456  1.00  0.00           C  
HETATM   20  N2  UNL     1       6.818  -0.585   0.143  1.00  0.00           N  
HETATM   21  C18 UNL     1       8.045   0.002   0.290  1.00  0.00           C  
HETATM   22  C19 UNL     1       8.292   1.129   1.217  1.00  0.00           C  
HETATM   23  O2  UNL     1       7.609   2.297   1.023  1.00  0.00           O  
HETATM   24  N3  UNL     1       0.657   0.965  -0.051  1.00  0.00           N  
HETATM   25  O3  UNL     1      -0.639   1.137   0.052  1.00  0.00           O  
HETATM   26  C20 UNL     1      -3.606   0.788   0.170  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.975   0.571   0.211  1.00  0.00           C  
HETATM   28  O4  UNL     1      -5.824   1.652   0.482  1.00  0.00           O  
HETATM   29  C22 UNL     1      -5.323   2.950   0.719  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.457   3.915   0.987  1.00  0.00           C  
HETATM   31  H1  UNL     1      -9.193  -2.199   0.965  1.00  0.00           H  
HETATM   32  H2  UNL     1      -9.249  -3.120  -0.601  1.00  0.00           H  
HETATM   33  H3  UNL     1      -9.264  -1.282  -0.633  1.00  0.00           H  
HETATM   34  H4  UNL     1      -7.019  -2.964   0.516  1.00  0.00           H  
HETATM   35  H5  UNL     1      -7.149  -2.564  -1.249  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.895  -2.746  -0.466  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.517  -2.274  -0.520  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.279  -2.942  -0.814  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.401  -4.117  -1.126  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.540  -2.817  -0.981  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.326   1.699  -1.096  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.971   1.415   0.693  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.394   2.149  -0.336  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.166   1.299   1.244  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.938   0.294  -1.555  1.00  0.00           H  
HETATM   46  H16 UNL     1       6.681  -1.548   0.533  1.00  0.00           H  
HETATM   47  H17 UNL     1       8.837  -0.786   0.569  1.00  0.00           H  
HETATM   48  H18 UNL     1       8.427   0.376  -0.740  1.00  0.00           H  
HETATM   49  H19 UNL     1       8.081   0.841   2.300  1.00  0.00           H  
HETATM   50  H20 UNL     1       9.411   1.343   1.158  1.00  0.00           H  
HETATM   51  H21 UNL     1       8.233   3.064   1.043  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.222   1.771   0.347  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.790   3.344  -0.198  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.620   2.941   1.578  1.00  0.00           H  
HETATM   55  H25 UNL     1      -7.316   3.608   0.367  1.00  0.00           H  
HETATM   56  H26 UNL     1      -6.194   4.963   0.734  1.00  0.00           H  
HETATM   57  H27 UNL     1      -6.754   3.858   2.067  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4
CONECT    4    5    5   27
CONECT    5    6   36
CONECT    6    7    7   37
CONECT    7    8   26
CONECT    8    9    9   25
CONECT    9   10
CONECT   10   11   24   24
CONECT   11   12   12   16
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15   40
CONECT   15   16   16   19
CONECT   16   17
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   20   45
CONECT   20   21   46
CONECT   21   22   47   48
CONECT   22   23   49   50
CONECT   23   51
CONECT   24   25
CONECT   26   27   27   52
CONECT   27   28
CONECT   28   29
CONECT   29   30   53   54
CONECT   30   55   56   57
END

HMDB0244335
     RDKit          3D
2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl...
 57 60  0  0  0  0  0  0  0  0999 V2000
   -8.8850   -2.1811   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3783   -2.2086   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135   -0.9280    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -0.6948   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868   -1.7116   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308   -1.4834   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -0.2243   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    0.0057   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.9029   -0.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.3259   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505   -1.0340   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -2.3804   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060   -3.0603   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -2.3150   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -0.9611   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -0.3285   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    1.1023   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    1.1977    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    0.0087   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182   -0.5849    0.1432 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    0.0025    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2918    1.1294    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6091    2.2971    1.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    0.9653   -0.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    1.1374    0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    0.7882    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    0.5710    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8244    1.6517    0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228    2.9504    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    3.9154    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1928   -2.1991    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2494   -3.1204   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2639   -1.2824   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190   -2.9644    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1488   -2.5643   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948   -2.7462   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -2.2744   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -2.9417   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -4.1167   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -2.8174   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    1.6988   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    1.4147    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944    2.1491   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    1.2992    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383    0.2935   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -1.5484    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368   -0.7863    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4275    0.3756   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0808    0.8412    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110    1.3430    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329    3.0645    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    1.7707    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897    3.3437   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    2.9407    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3157    3.6084    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    4.9626    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7536    3.8582    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
  7 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 27  4  1  0
 25  8  1  0
 16 11  1  0
 19 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  5 36  1  0
  6 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 26 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 30 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-(5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl amino)ethanol	HMDB

Chemical Formula

C₂₃H₂₇N₃O₄

Average Molecular Weight

409.486

Monoisotopic Molecular Weight

409.200156361

IUPAC Name

2-({4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol

Traditional Name

2-({4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethanol

CAS Registry Number

Not Available

SMILES

CCOC1=C(OCC)C=C(C=C1)C1=NC(=NO1)C1=C2CCC(NCCO)C2=CC=C1

InChI Identifier

InChI=1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3

InChI Key

NUIKTBLZSPQGCP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxadiazoles

Direct Parent

Phenyloxadiazoles

Alternative Parents

Substituents

Phenyl-1,2,4-oxadiazole
Indane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
1,2-aminoalcohol
Oxacycle
Secondary amine
Azacycle
Alkanolamine
Secondary aliphatic amine
Ether
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Primary alcohol
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	3.6	ALOGPS
logP	3.85	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.6	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.64 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	136.73 m³·mol⁻¹	ChemAxon
Polarizability	46.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	198.035	30932474
DeepCCS	[M-H]-	195.677	30932474
DeepCCS	[M-2H]-	229.362	30932474
DeepCCS	[M+Na]+	204.59	30932474
AllCCS	[M+H]+	199.7	32859911
AllCCS	[M+H-H2O]+	197.4	32859911
AllCCS	[M+NH4]+	201.8	32859911
AllCCS	[M+Na]+	202.4	32859911
AllCCS	[M-H]-	195.5	32859911
AllCCS	[M+Na-2H]-	195.8	32859911
AllCCS	[M+HCOO]-	196.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol	CCOC1=C(OCC)C=C(C=C1)C1=NC(=NO1)C1=C2CCC(NCCO)C2=CC=C1	4339.3	Standard polar	33892256
2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol	CCOC1=C(OCC)C=C(C=C1)C1=NC(=NO1)C1=C2CCC(NCCO)C2=CC=C1	3482.1	Standard non polar	33892256
2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol	CCOC1=C(OCC)C=C(C=C1)C1=NC(=NO1)C1=C2CCC(NCCO)C2=CC=C1	3706.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol,2TMS,isomer #1	CCOC1=CC=C(C2=NC(C3=CC=CC4=C3CCC4N(CCO[Si](C)(C)C)[Si](C)(C)C)=NO2)C=C1OCC	3559.0	Semi standard non polar	33892256
2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol,2TMS,isomer #1	CCOC1=CC=C(C2=NC(C3=CC=CC4=C3CCC4N(CCO[Si](C)(C)C)[Si](C)(C)C)=NO2)C=C1OCC	3700.8	Standard non polar	33892256
2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol,2TMS,isomer #1	CCOC1=CC=C(C2=NC(C3=CC=CC4=C3CCC4N(CCO[Si](C)(C)C)[Si](C)(C)C)=NO2)C=C1OCC	4401.9	Standard polar	33892256
2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol,2TBDMS,isomer #1	CCOC1=CC=C(C2=NC(C3=CC=CC4=C3CCC4N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NO2)C=C1OCC	3917.9	Semi standard non polar	33892256
2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol,2TBDMS,isomer #1	CCOC1=CC=C(C2=NC(C3=CC=CC4=C3CCC4N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NO2)C=C1OCC	4080.6	Standard non polar	33892256
2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol,2TBDMS,isomer #1	CCOC1=CC=C(C2=NC(C3=CC=CC4=C3CCC4N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NO2)C=C1OCC	4478.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-0219000000-cfa6511b9b0737dbd645	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol 10V, Positive-QTOF	splash10-03di-0002900000-9d84f74b8368f1848753	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol 20V, Positive-QTOF	splash10-03di-0009400000-e745832bbab3537faaba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol 40V, Positive-QTOF	splash10-01q9-1915100000-5faaeadaa31eb243a82c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol 10V, Negative-QTOF	splash10-0bu0-0009500000-c571c37bb793e4ac6c77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol 20V, Negative-QTOF	splash10-0udi-0009000000-cadc8ae2892bfdc33bd9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol 40V, Negative-QTOF	splash10-0f7t-0319000000-f8c4a76262f7db2a7749	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

28189690

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25110406

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 2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol (HMDB0244335)

MOL for HMDB0244335 (2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol)

3D MOL for HMDB0244335 (2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol)

3D SDF for HMDB0244335 (2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol)

3D-SDF for HMDB0244335 (2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol)

PDB for HMDB0244335 (2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol)

3D PDB for HMDB0244335 (2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol)

SMILES for HMDB0244335 (2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol)

INCHI for HMDB0244335 (2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol)

Structure for HMDB0244335 (2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol)

3D Structure for HMDB0244335 (2-({4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl}amino)ethan-1-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra