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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:02:57 UTC

Update Date

2022-11-23 22:29:20 UTC

HMDB ID

HMDB0259096

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tilorone

Description

tilorone belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Based on a literature review a significant number of articles have been published on tilorone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tilorone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tilorone 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


  Mrv1572004221605022D          

 30 32  0  0  0  0            999 V2000
    4.4851   -7.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -6.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714   -6.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -6.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -4.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -3.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -5.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -2.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -3.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -2.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -6.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -1.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -4.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 24 18  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 13  1  0  0  0  0
 27  7  1  0  0  0  0
 27  8  1  0  0  0  0
 27 14  1  0  0  0  0
 28 25  2  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
 30 16  1  0  0  0  0
 30 20  1  0  0  0  0
M  END

HMDB0259096
     RDKit          3D
tilorone
 64 66  0  0  0  0  0  0  0  0999 V2000
    8.9785    1.0958   -1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -0.0670   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9588    0.1821    0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419   -0.8741    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374   -2.1000    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    1.4556    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940    1.7671    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    0.7988    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    0.8161    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565    1.7463   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    1.7376   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    0.7656    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -0.2018    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -0.1605    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -1.1054    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -2.1091    2.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -0.6545    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -1.1257    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -0.5012    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -1.0228    0.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -0.4903   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046   -1.2694    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8134   -0.6845   -0.2598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1409    0.5491    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3669    1.2631   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8091   -1.6564   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0530   -1.3547   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.6047   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    1.0781   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    0.4493    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2436    0.8577   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666    2.0083   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9002    1.2944   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761   -0.9612   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3068   -0.3048   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400   -1.1468    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -0.6224    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1444   -1.7920    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -2.7632    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -2.7058   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284    1.4353    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169    2.2951    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    1.8220   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    2.7986    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    2.5174   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    2.4812   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -0.8951    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.9891    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111    0.5698    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656   -0.6218   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033   -1.3240    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5776   -2.3140   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2881    1.2578    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3500    0.2873    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2122    2.3968   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2001    1.0905    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6221    1.1217   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3386   -2.5589   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1028   -2.0410    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5457   -2.3726   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9310   -0.9533   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8194   -0.8501   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    1.1049   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    1.9455   -1.2043 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  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 19 28  2  0
 28 29  1  0
 29 30  2  0
 14  9  1  0
 30 17  1  0
 30 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
 10 45  1  0
 11 46  1  0
 14 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
M  END


  Mrv1572004221605022D          

 30 32  0  0  0  0            999 V2000
    4.4851   -7.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -6.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714   -6.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -6.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -4.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -3.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -5.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -2.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -3.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -2.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -6.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -1.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -4.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 24 18  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 13  1  0  0  0  0
 27  7  1  0  0  0  0
 27  8  1  0  0  0  0
 27 14  1  0  0  0  0
 28 25  2  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
 30 16  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259096

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCOC1=CC2=C(C=C1)C1=C(C=C(OCCN(CC)CC)C=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3

> <INCHI_KEY>
MPMFCABZENCRHV-UHFFFAOYSA-N

> <FORMULA>
C25H34N2O3

> <MOLECULAR_WEIGHT>
410.558

> <EXACT_MASS>
410.256942963

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.83675061636766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,7-bis[2-(diethylamino)ethoxy]-9H-fluoren-9-one

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.255756731333335

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.885366467486849

> <JCHEM_POLAR_SURFACE_AREA>
42.010000000000005

> <JCHEM_REFRACTIVITY>
123.67069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7-bis[2-(diethylamino)ethoxy]fluoren-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259096
     RDKit          3D
tilorone
 64 66  0  0  0  0  0  0  0  0999 V2000
    8.9785    1.0958   -1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -0.0670   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9588    0.1821    0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419   -0.8741    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374   -2.1000    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    1.4556    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940    1.7671    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    0.7988    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    0.8161    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565    1.7463   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    1.7376   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    0.7656    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -0.2018    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -0.1605    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -1.1054    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -2.1091    2.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -0.6545    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -1.1257    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -0.5012    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -1.0228    0.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -0.4903   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046   -1.2694    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8134   -0.6845   -0.2598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1409    0.5491    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3669    1.2631   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8091   -1.6564   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0530   -1.3547   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.6047   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    1.0781   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    0.4493    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2436    0.8577   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666    2.0083   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9002    1.2944   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761   -0.9612   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3068   -0.3048   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400   -1.1468    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -0.6224    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1444   -1.7920    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -2.7632    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -2.7058   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284    1.4353    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169    2.2951    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    1.8220   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    2.7986    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    2.5174   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    2.4812   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -0.8951    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.9891    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111    0.5698    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656   -0.6218   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033   -1.3240    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5776   -2.3140   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2881    1.2578    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3500    0.2873    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2122    2.3968   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2001    1.0905    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6221    1.1217   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3386   -2.5589   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1028   -2.0410    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5457   -2.3726   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9310   -0.9533   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8194   -0.8501   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    1.1049   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    1.9455   -1.2043 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  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 19 28  2  0
 28 29  1  0
 29 30  2  0
 14  9  1  0
 30 17  1  0
 30 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
 10 45  1  0
 11 46  1  0
 14 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       8.372 -14.266   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.635 -11.551   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.875   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.875   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.533 -12.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.880 -12.456   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.711  -7.582   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.715  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.465  -6.677   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.448 -10.298   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.202  -9.393   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.255   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.278  -5.424   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.595  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.118  -6.956   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.055  -1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.626  -5.145   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.595  -4.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.033  -4.519   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.365  -2.667   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.872  -2.988   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       7.287 -11.829   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -4.565   1.334   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       5.016  -1.957   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.363  -7.861   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.715   0.000   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1   26                                                       
CONECT    6    2   26                                                       
CONECT    7    3   27                                                       
CONECT    8    4   27                                                       
CONECT    9   11   19                                                       
CONECT   10   12   20                                                       
CONECT   11    9   21                                                       
CONECT   12   10   22                                                       
CONECT   13   15   26                                                       
CONECT   14   16   27                                                       
CONECT   15   13   29                                                       
CONECT   16   14   30                                                       
CONECT   17   19   23                                                       
CONECT   18   20   24                                                       
CONECT   19    9   17   29                                                  
CONECT   20   10   18   30                                                  
CONECT   21   11   22   23                                                  
CONECT   22   12   21   24                                                  
CONECT   23   17   21   25                                                  
CONECT   24   18   22   25                                                  
CONECT   25   23   24   28                                                  
CONECT   26    5    6   13                                                  
CONECT   27    7    8   14                                                  
CONECT   28   25                                                            
CONECT   29   15   19                                                       
CONECT   30   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0259096
HETATM    1  C1  UNL     1       8.979   1.096  -1.889  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.195  -0.067  -1.266  1.00  0.00           C  
HETATM    3  N1  UNL     1       7.959   0.182   0.106  1.00  0.00           N  
HETATM    4  C3  UNL     1       7.242  -0.874   0.745  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.137  -2.100   0.839  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.510   1.456   0.502  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.094   1.767   0.046  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.263   0.799   0.626  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.903   0.816   0.401  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.256   1.746  -0.381  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.900   1.738  -0.585  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.131   0.766   0.008  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.749  -0.202   0.812  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.115  -0.161   0.994  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.728  -1.105   1.317  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.858  -2.109   2.072  1.00  0.00           O  
HETATM   17  C14 UNL     1      -0.572  -0.655   0.786  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.862  -1.126   0.935  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.952  -0.501   0.315  1.00  0.00           C  
HETATM   20  O3  UNL     1      -4.217  -1.023   0.505  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.406  -0.490  -0.055  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.605  -1.269   0.332  1.00  0.00           C  
HETATM   23  N2  UNL     1      -7.813  -0.684  -0.260  1.00  0.00           N  
HETATM   24  C19 UNL     1      -8.141   0.549   0.353  1.00  0.00           C  
HETATM   25  C20 UNL     1      -9.367   1.263  -0.138  1.00  0.00           C  
HETATM   26  C21 UNL     1      -8.809  -1.656  -0.453  1.00  0.00           C  
HETATM   27  C22 UNL     1     -10.053  -1.355  -1.165  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.663   0.605  -0.451  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.375   1.078  -0.603  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.295   0.449   0.020  1.00  0.00           C  
HETATM   31  H1  UNL     1       9.244   0.858  -2.940  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.367   2.008  -1.878  1.00  0.00           H  
HETATM   33  H3  UNL     1       9.900   1.294  -1.305  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.876  -0.961  -1.340  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.307  -0.305  -1.879  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.340  -1.147   0.128  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.885  -0.622   1.756  1.00  0.00           H  
HETATM   38  H8  UNL     1       9.144  -1.792   1.159  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.729  -2.763   1.651  1.00  0.00           H  
HETATM   40  H10 UNL     1       8.129  -2.706  -0.082  1.00  0.00           H  
HETATM   41  H11 UNL     1       7.428   1.435   1.636  1.00  0.00           H  
HETATM   42  H12 UNL     1       8.217   2.295   0.317  1.00  0.00           H  
HETATM   43  H13 UNL     1       6.028   1.822  -1.058  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.846   2.799   0.430  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.864   2.517  -0.853  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.443   2.481  -1.202  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.629  -0.895   1.611  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.065  -1.989   1.536  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.511   0.570   0.118  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.266  -0.622  -1.170  1.00  0.00           H  
HETATM   51  H21 UNL     1      -6.803  -1.324   1.423  1.00  0.00           H  
HETATM   52  H22 UNL     1      -6.578  -2.314  -0.089  1.00  0.00           H  
HETATM   53  H23 UNL     1      -7.288   1.258   0.445  1.00  0.00           H  
HETATM   54  H24 UNL     1      -8.350   0.287   1.443  1.00  0.00           H  
HETATM   55  H25 UNL     1      -9.212   2.397  -0.054  1.00  0.00           H  
HETATM   56  H26 UNL     1     -10.200   1.091   0.584  1.00  0.00           H  
HETATM   57  H27 UNL     1      -9.622   1.122  -1.184  1.00  0.00           H  
HETATM   58  H28 UNL     1      -8.339  -2.559  -0.946  1.00  0.00           H  
HETATM   59  H29 UNL     1      -9.103  -2.041   0.575  1.00  0.00           H  
HETATM   60  H30 UNL     1     -10.546  -2.373  -1.375  1.00  0.00           H  
HETATM   61  H31 UNL     1      -9.931  -0.953  -2.193  1.00  0.00           H  
HETATM   62  H32 UNL     1     -10.819  -0.850  -0.554  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.481   1.105  -0.940  1.00  0.00           H  
HETATM   64  H34 UNL     1      -1.153   1.946  -1.204  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4    6
CONECT    4    5   36   37
CONECT    5   38   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   45
CONECT   11   12   12   46
CONECT   12   13   30
CONECT   13   14   14   15
CONECT   14   47
CONECT   15   16   16   17
CONECT   17   18   18   30
CONECT   18   19   48
CONECT   19   20   28   28
CONECT   20   21
CONECT   21   22   49   50
CONECT   22   23   51   52
CONECT   23   24   26
CONECT   24   25   53   54
CONECT   25   55   56   57
CONECT   26   27   58   59
CONECT   27   60   61   62
CONECT   28   29   63
CONECT   29   30   30   64
END

HMDB0259096
     RDKit          3D
tilorone
 64 66  0  0  0  0  0  0  0  0999 V2000
    8.9785    1.0958   -1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -0.0670   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9588    0.1821    0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419   -0.8741    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374   -2.1000    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    1.4556    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940    1.7671    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7488   -0.2018    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -0.1605    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -1.1054    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -2.1091    2.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9520   -0.5012    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -1.0228    0.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6046   -1.2694    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8134   -0.6845   -0.2598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1409    0.5491    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3669    1.2631   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8091   -1.6564   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0530   -1.3547   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.6047   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    1.0781   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    0.4493    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2436    0.8577   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666    2.0083   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9002    1.2944   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761   -0.9612   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3068   -0.3048   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400   -1.1468    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -0.6224    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1444   -1.7920    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -2.7632    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -2.7058   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284    1.4353    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169    2.2951    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    1.8220   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    2.7986    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    2.5174   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    2.4812   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -0.8951    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.9891    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111    0.5698    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656   -0.6218   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033   -1.3240    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5776   -2.3140   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2001    1.0905    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6221    1.1217   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3386   -2.5589   -0.9456 H   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
2,7-Bis[2-(diethylamino)ethoxy]-9-fluorenone	ChEBI
Tilorona	ChEBI
Tiloronum	ChEBI
Amixin ic	ChEMBL
Bis-deae-fluorenone	MeSH
Amixin	MeSH
Amyxin	MeSH
Hydrochloride, tilorone	MeSH
Bis deae fluorenone	MeSH
Amiksin	MeSH
Tilorone	MeSH
Tilorone hydrochloride	MeSH

Chemical Formula

C₂₅H₃₄N₂O₃

Average Molecular Weight

410.558

Monoisotopic Molecular Weight

410.256942963

IUPAC Name

2,7-bis[2-(diethylamino)ethoxy]-9H-fluoren-9-one

Traditional Name

2,7-bis[2-(diethylamino)ethoxy]fluoren-9-one

CAS Registry Number

Not Available

SMILES

CCN(CC)CCOC1=CC2=C(C=C1)C1=C(C=C(OCCN(CC)CC)C=C1)C2=O

InChI Identifier

InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3

InChI Key

MPMFCABZENCRHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
Aryl ketone
Alkyl aryl ether
Ketone
Tertiary amine
Tertiary aliphatic amine
Ether
Amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.64	ALOGPS
logP	4.26	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.01 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	123.67 m³·mol⁻¹	ChemAxon
Polarizability	49.84 Å³	ChemAxon
Number of Rings	3	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]+	201.709	30932474
DeepCCS	[M-H]-	199.351	30932474
DeepCCS	[M-2H]-	233.352	30932474
DeepCCS	[M+Na]+	208.58	30932474
AllCCS	[M+H]+	202.0	32859911
AllCCS	[M+H-H2O]+	199.7	32859911
AllCCS	[M+NH4]+	204.1	32859911
AllCCS	[M+Na]+	204.7	32859911
AllCCS	[M-H]-	203.4	32859911
AllCCS	[M+Na-2H]-	204.0	32859911
AllCCS	[M+HCOO]-	204.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
tilorone	CCN(CC)CCOC1=CC2=C(C=C1)C1=C(C=C(OCCN(CC)CC)C=C1)C2=O	4547.8	Standard polar	33892256
tilorone	CCN(CC)CCOC1=CC2=C(C=C1)C1=C(C=C(OCCN(CC)CC)C=C1)C2=O	3228.4	Standard non polar	33892256
tilorone	CCN(CC)CCOC1=CC2=C(C=C1)C1=C(C=C(OCCN(CC)CC)C=C1)C2=O	3420.6	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 - Tilorone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9012000000-a5a57071687a6f6fea08	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilorone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Tilorone 10V, Positive-QTOF	splash10-03di-1112900000-d38ab80e04e33a932e9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tilorone 20V, Positive-QTOF	splash10-0udi-4912200000-75d397f339537b0ee3f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tilorone 40V, Positive-QTOF	splash10-0uk9-9431000000-76e11d8a64edff33f304	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tilorone 10V, Negative-QTOF	splash10-0a4i-1003900000-e877bb76ff5923fd3753	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tilorone 20V, Negative-QTOF	splash10-0bt9-3039500000-441cf851b4cb24fac801	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tilorone 40V, Negative-QTOF	splash10-0230-9383000000-61cec881bfd2934c8f92	2016-08-04	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

5276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tilorone

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

147347

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 Tilorone (HMDB0259096)

MOL for HMDB0259096 (Tilorone)

3D MOL for HMDB0259096 (Tilorone)

3D SDF for HMDB0259096 (Tilorone)

3D-SDF for HMDB0259096 (Tilorone)

PDB for HMDB0259096 (Tilorone)

3D PDB for HMDB0259096 (Tilorone)

SMILES for HMDB0259096 (Tilorone)

INCHI for HMDB0259096 (Tilorone)

Structure for HMDB0259096 (Tilorone)

3D Structure for HMDB0259096 (Tilorone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra