Hmdb loader

Showing metabocard for Cilobradine (HMDB0250244)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:13:40 UTC
Update Date2021-09-26 23:01:35 UTC
HMDB IDHMDB0250244
Secondary Accession NumbersNone
Metabolite Identification
Common NameCilobradine
DescriptionCilobradine belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Based on a literature review a significant number of articles have been published on Cilobradine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cilobradine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cilobradine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250244 (Cilobradine)

  Mrv1652309112109132D          

 35 38  0  0  0  0            999 V2000
   11.1529    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -0.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5029   -0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779   -0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2654   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5029    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    0.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9654    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0250244 (Cilobradine)

HMDB0250244
     RDKit          3D
Cilobradine
 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END
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3D SDF for HMDB0250244 (Cilobradine)

  Mrv1652309112109132D          

 35 38  0  0  0  0            999 V2000
   11.1529    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -0.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5029   -0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779   -0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2654   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0279    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    0.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8843    3.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2228    1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250244

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(CCN2CCCC(CN3CCC4=CC(OC)=C(OC)C=C4CC3=O)C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N2O5/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3

> <INCHI_KEY>
OBUFMJDDZTXJPY-UHFFFAOYSA-N

> <FORMULA>
C28H38N2O5

> <MOLECULAR_WEIGHT>
482.621

> <EXACT_MASS>
482.278072332

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.36482841721895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl}methyl)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.2027049916666672

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.778763908865798

> <JCHEM_POLAR_SURFACE_AREA>
60.47000000000001

> <JCHEM_REFRACTIVITY>
137.68149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl}methyl)-7,8-dimethoxy-4,5-dihydro-1H-3-benzazepin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250244 (Cilobradine)

HMDB0250244
     RDKit          3D
Cilobradine
 73 76  0  0  0  0  0  0  0  0999 V2000
   -7.9682   -0.1063   -3.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984   -0.7690   -2.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874   -0.1075   -1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5392    1.2844   -1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441    1.9715   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901    1.3144    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    2.0109    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    2.4410    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210    1.5115    0.6973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    0.9106   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -0.5440   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.8872    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    0.0220    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    1.1322    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323    0.6075    0.7663 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    0.5345   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -0.7100   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638   -0.6140   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -0.8589   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -0.8119   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848   -1.0530   -2.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2230   -1.3492   -3.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -0.5241    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -0.4858    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043   -0.1849    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797   -0.2829    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   -0.3261    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.0302    2.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    0.2532    1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    0.1799    2.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    0.6129    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562   -0.0854    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9428   -0.8022   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706   -2.1741   -0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3383   -2.9300    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6021   -0.8167   -4.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6128    0.6930   -3.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2296    0.4091   -4.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689    1.7965   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8105    3.0536   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1358    2.8965    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    1.3730    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    3.2418    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    2.9703    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    1.4126   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    1.0955   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -1.2103   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -0.7779   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -1.9074    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641   -1.1143   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -0.5816    2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    1.8858    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    1.6703    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    0.6619   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    1.4077   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063   -1.5654   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.8661   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -1.0904   -2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207   -2.1897   -3.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563   -0.4216   -3.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626   -1.7023   -4.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1089   -0.0432    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    0.7122    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8357   -1.0992    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136   -0.0552    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    0.8432    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -0.8721    2.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    1.2018    2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   -0.2199    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380   -0.6076    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4952   -4.0136    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -2.6609    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590   -2.6595    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  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  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 13 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 33  3  1  0
 31  9  1  0
 29 15  1  0
 27 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
M  END
Download

PDB for HMDB0250244 (Cilobradine)

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      20.819   0.962   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      20.049  -0.372   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      18.509  -0.372   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.739  -1.706   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.199  -1.706   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.429  -0.372   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.199   0.962   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.739   0.962   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.889  -0.372   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.119   0.962   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      11.579   0.962   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      10.809  -0.372   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.269  -0.372   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.499   0.962   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.269   2.295   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.809   2.295   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.499   3.629   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.959   3.629   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.291   2.242   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.789   1.899   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.585   2.859   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.251   2.089   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.918   2.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.918   4.399   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.251   5.169   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.585   4.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.789   5.359   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.291   5.017   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.251   6.221   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.416   5.169   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.750   4.399   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.416   2.089   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.750   2.859   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.509  -3.039   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.739  -4.373   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   18   29                                                  
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   30                                                            
CONECT   32   23   33                                                       
CONECT   33   32                                                            
CONECT   34    4   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END
Download

3D PDB for HMDB0250244 (Cilobradine)

COMPND    HMDB0250244
HETATM    1  C1  UNL     1      -7.968  -0.106  -3.630  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.298  -0.769  -2.600  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.587  -0.107  -1.616  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.539   1.284  -1.656  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.844   1.971  -0.696  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.190   1.314   0.309  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.473   2.011   1.392  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.101   2.441   1.080  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.121   1.512   0.697  1.00  0.00           N  
HETATM   10  C8  UNL     1      -2.184   0.911  -0.580  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.852  -0.544  -0.631  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.611  -0.887   0.174  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.351   0.022   1.305  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.636   1.132   1.106  1.00  0.00           C  
HETATM   15  N2  UNL     1       1.932   0.607   0.766  1.00  0.00           N  
HETATM   16  C13 UNL     1       2.310   0.535  -0.620  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.061  -0.710  -0.965  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.464  -0.614  -0.447  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.386  -0.859  -1.453  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.742  -0.812  -1.178  1.00  0.00           C  
HETATM   21  O2  UNL     1       7.685  -1.053  -2.166  1.00  0.00           O  
HETATM   22  C18 UNL     1       7.223  -1.349  -3.467  1.00  0.00           C  
HETATM   23  C19 UNL     1       7.206  -0.524   0.085  1.00  0.00           C  
HETATM   24  O3  UNL     1       8.578  -0.486   0.321  1.00  0.00           O  
HETATM   25  C20 UNL     1       9.004  -0.185   1.636  1.00  0.00           C  
HETATM   26  C21 UNL     1       6.280  -0.283   1.073  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.891  -0.326   0.815  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.164  -0.030   2.061  1.00  0.00           C  
HETATM   29  C24 UNL     1       2.730   0.253   1.910  1.00  0.00           C  
HETATM   30  O4  UNL     1       2.024   0.180   2.981  1.00  0.00           O  
HETATM   31  C25 UNL     1      -1.708   0.613   1.756  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.256  -0.085   0.323  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.943  -0.802  -0.621  1.00  0.00           C  
HETATM   34  O5  UNL     1      -5.971  -2.174  -0.549  1.00  0.00           O  
HETATM   35  C28 UNL     1      -5.338  -2.930   0.447  1.00  0.00           C  
HETATM   36  H1  UNL     1      -8.602  -0.817  -4.218  1.00  0.00           H  
HETATM   37  H2  UNL     1      -8.613   0.693  -3.186  1.00  0.00           H  
HETATM   38  H3  UNL     1      -7.230   0.409  -4.282  1.00  0.00           H  
HETATM   39  H4  UNL     1      -7.069   1.797  -2.469  1.00  0.00           H  
HETATM   40  H5  UNL     1      -5.811   3.054  -0.734  1.00  0.00           H  
HETATM   41  H6  UNL     1      -5.136   2.897   1.664  1.00  0.00           H  
HETATM   42  H7  UNL     1      -4.546   1.373   2.309  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.121   3.242   0.274  1.00  0.00           H  
HETATM   44  H9  UNL     1      -2.704   2.970   2.002  1.00  0.00           H  
HETATM   45  H10 UNL     1      -1.385   1.413  -1.233  1.00  0.00           H  
HETATM   46  H11 UNL     1      -3.143   1.096  -1.069  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.702  -1.210  -0.402  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.588  -0.778  -1.706  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.861  -1.907   0.637  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.264  -1.114  -0.454  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.050  -0.582   2.226  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.286   1.886   0.363  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.743   1.670   2.091  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.455   0.662  -1.290  1.00  0.00           H  
HETATM   55  H20 UNL     1       2.995   1.408  -0.886  1.00  0.00           H  
HETATM   56  H21 UNL     1       2.606  -1.565  -0.408  1.00  0.00           H  
HETATM   57  H22 UNL     1       3.052  -0.866  -2.050  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.066  -1.090  -2.460  1.00  0.00           H  
HETATM   59  H24 UNL     1       6.521  -2.190  -3.378  1.00  0.00           H  
HETATM   60  H25 UNL     1       6.756  -0.422  -3.874  1.00  0.00           H  
HETATM   61  H26 UNL     1       8.063  -1.702  -4.109  1.00  0.00           H  
HETATM   62  H27 UNL     1      10.109  -0.043   1.612  1.00  0.00           H  
HETATM   63  H28 UNL     1       8.502   0.712   2.052  1.00  0.00           H  
HETATM   64  H29 UNL     1       8.836  -1.099   2.249  1.00  0.00           H  
HETATM   65  H30 UNL     1       6.614  -0.055   2.076  1.00  0.00           H  
HETATM   66  H31 UNL     1       4.637   0.843   2.580  1.00  0.00           H  
HETATM   67  H32 UNL     1       4.325  -0.872   2.809  1.00  0.00           H  
HETATM   68  H33 UNL     1      -1.489   1.202   2.649  1.00  0.00           H  
HETATM   69  H34 UNL     1      -2.385  -0.220   1.925  1.00  0.00           H  
HETATM   70  H35 UNL     1      -4.738  -0.608   1.120  1.00  0.00           H  
HETATM   71  H36 UNL     1      -5.495  -4.014   0.332  1.00  0.00           H  
HETATM   72  H37 UNL     1      -4.284  -2.661   0.622  1.00  0.00           H  
HETATM   73  H38 UNL     1      -5.859  -2.660   1.414  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   39
CONECT    5    6    6   40
CONECT    6    7   32
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   31
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   31   51
CONECT   14   15   52   53
CONECT   15   16   29
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   19   27
CONECT   19   20   58
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   59   60   61
CONECT   23   24   26
CONECT   24   25
CONECT   25   62   63   64
CONECT   26   27   27   65
CONECT   27   28
CONECT   28   29   66   67
CONECT   29   30   30
CONECT   31   68   69
CONECT   32   33   33   70
CONECT   33   34
CONECT   34   35
CONECT   35   71   72   73
END
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SMILES for HMDB0250244 (Cilobradine)

COC1=C(OC)C=C(CCN2CCCC(CN3CCC4=CC(OC)=C(OC)C=C4CC3=O)C2)C=C1
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INCHI for HMDB0250244 (Cilobradine)

InChI=1S/C28H38N2O5/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC28H38N2O5
Average Molecular Weight482.621
Monoisotopic Molecular Weight482.278072332
IUPAC Name3-({1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl}methyl)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one
Traditional Name3-({1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl}methyl)-7,8-dimethoxy-4,5-dihydro-1H-3-benzazepin-2-one
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C=C(CCN2CCCC(CN3CCC4=CC(OC)=C(OC)C=C4CC3=O)C2)C=C1
InChI Identifier
InChI=1S/C28H38N2O5/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3
InChI KeyOBUFMJDDZTXJPY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzazepines
Sub ClassNot Available
Direct ParentBenzazepines
Alternative Parents
Substituents
  • Benzazepine
  • Dimethoxybenzene
  • O-dimethoxybenzene
  • Phenethylamine
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Aralkylamine
  • Azepine
  • Benzenoid
  • Monocyclic benzene moiety
  • Piperidine
  • Tertiary carboxylic acid amide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxamide group
  • Lactam
  • Amino acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Azacycle
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8227901
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10052339
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]