Hmdb loader

Showing metabocard for Ivabradine (HMDB0253723)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:34:18 UTC
Update Date2021-09-26 23:07:08 UTC
HMDB IDHMDB0253723
Secondary Accession NumbersNone
Metabolite Identification
Common NameIvabradine
DescriptionIvabradine 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 very few articles have been published on Ivabradine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ivabradine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ivabradine 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 HMDB0253723 (Ivabradine)

  Mrv1652309112114342D          

 34 37  0  0  0  0            999 V2000
    2.6048   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -1.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -1.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -3.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -2.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -2.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7230   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869   -2.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994   -3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0869   -4.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0338   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253723 (Ivabradine)

HMDB0253723
     RDKit          3D
Ivabradine
 70 73  0  0  0  0  0  0  0  0999 V2000
    8.1888    1.2605    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    0.6813    2.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    0.5227    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344    0.9283    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466    0.7637    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    0.1811    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -0.2239    2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491   -0.0654    2.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -0.4556    4.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 70  1  0
M  END
Download

3D SDF for HMDB0253723 (Ivabradine)

  Mrv1652309112114342D          

 34 37  0  0  0  0            999 V2000
    2.6048   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -1.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -1.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -3.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -2.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8494   -2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7230   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0869   -4.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0442   -2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4036   -4.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -4.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   -4.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943   -4.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  2  0  0  0  0
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  6 16  1  0  0  0  0
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 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
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  2 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
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 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
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 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253723

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C(CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3

> <INCHI_KEY>
ACRHBAYQBXXRTO-UHFFFAOYSA-N

> <FORMULA>
C27H36N2O5

> <MOLECULAR_WEIGHT>
468.594

> <EXACT_MASS>
468.262422267

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.547636808268784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3-[({3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl}methyl)(methyl)amino]propyl}-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.7224452983333336

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.367331557642714

> <JCHEM_POLAR_SURFACE_AREA>
60.47000000000001

> <JCHEM_REFRACTIVITY>
133.50529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[({3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl}methyl)(methyl)amino]propyl}-7,8-dimethoxy-4,5-dihydro-1H-3-benzazepin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253723 (Ivabradine)

HMDB0253723
     RDKit          3D
Ivabradine
 70 73  0  0  0  0  0  0  0  0999 V2000
    8.1888    1.2605    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    0.6813    2.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    0.5227    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344    0.9283    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466    0.7637    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    0.1811    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -0.2239    2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491   -0.0654    2.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -0.4556    4.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0468    4.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -0.0838    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753   -0.8859   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -1.8935   -0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -0.7085   -1.7140 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -1.4215   -2.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -0.7364   -3.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076   -0.2330   -3.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -1.1384   -2.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187   -2.1321   -3.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -0.6723   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618    0.4282   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204    0.1872   -2.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979    0.3421   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1909    0.3487   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4136    0.5795    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6756    0.5882    1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7896    0.3507    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036    0.8120    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861    1.0493    2.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    1.3063    3.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    0.8084    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.5695   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    0.0742   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.2312   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    2.3539    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2595    0.8045    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1219    1.0590    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    1.3891   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -0.6695    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -0.2768    5.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.6169    5.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -1.7805    4.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    0.8789    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -0.6311    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -1.7372   -3.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519   -2.3624   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    0.1005   -4.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -1.4864   -4.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    0.3188   -3.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    0.5988   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -3.0015   -3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -2.6241   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -1.7932   -4.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -1.5012   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.2519   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332    1.3915   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    0.9966   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -0.8288   -2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0035    0.1579   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7423   -0.7445    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7439    0.5039    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7441    0.9183   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    0.4175    3.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8015    1.4721    4.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984    2.1565    3.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    0.9828    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562   -0.6121   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    0.4047   -3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    1.8723   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    1.8245   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 14 33  1  0
 33 34  1  0
  8  3  1  0
 32 21  1  0
 34  5  1  0
 32 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
M  END
Download

PDB for HMDB0253723 (Ivabradine)

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       4.862  -4.772   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.862  -3.232   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.529  -2.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.195  -3.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.861  -2.462   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.472  -3.232   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.357  -4.767   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.486  -5.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.009  -5.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.779  -6.919   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.319  -6.919   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.089  -5.585   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.319  -4.252   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.779  -4.252   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.216  -2.818   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.745  -2.364   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.515  -0.841   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.629  -5.585   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.399  -6.919   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.089  -8.253   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.629  -8.253   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.196  -2.462   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.530  -3.232   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.017  -2.833   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.416  -4.321   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.505  -5.409   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.106  -6.897   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.619  -7.296   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.530  -6.207   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.928  -4.719   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.220  -8.783   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.733  -9.182   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.195  -7.986   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.683  -7.587   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    6   17                                                  
CONECT   17   16                                                            
CONECT   18   12   19                                                       
CONECT   19   18                                                            
CONECT   20   11   21                                                       
CONECT   21   20                                                            
CONECT   22    2   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   23   25                                                  
CONECT   31   28   32                                                       
CONECT   32   31                                                            
CONECT   33   27   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END
Download

3D PDB for HMDB0253723 (Ivabradine)

COMPND    HMDB0253723
HETATM    1  C1  UNL     1       8.189   1.261   1.613  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.137   0.681   2.343  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.839   0.523   1.922  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.434   0.928   0.657  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.147   0.764   0.253  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.260   0.181   1.141  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.648  -0.224   2.395  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.949  -0.065   2.823  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.393  -0.456   4.075  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.508  -1.047   4.999  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.827  -0.084   0.805  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.775  -0.886  -0.465  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.037  -1.893  -0.409  1.00  0.00           O  
HETATM   14  N1  UNL     1       2.413  -0.708  -1.714  1.00  0.00           N  
HETATM   15  C11 UNL     1       1.834  -1.421  -2.825  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.832  -0.736  -3.647  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.408  -0.233  -3.031  1.00  0.00           C  
HETATM   18  N2  UNL     1      -1.267  -1.138  -2.379  1.00  0.00           N  
HETATM   19  C14 UNL     1      -1.919  -2.132  -3.139  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.883  -0.672  -1.195  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.862   0.428  -1.485  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.020   0.187  -2.357  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.898   0.342  -1.176  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.191   0.349  -0.622  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.414   0.580   0.711  1.00  0.00           C  
HETATM   26  O4  UNL     1      -7.676   0.588   1.266  1.00  0.00           O  
HETATM   27  C21 UNL     1      -8.790   0.351   0.430  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.304   0.812   1.514  1.00  0.00           C  
HETATM   29  O5  UNL     1      -5.486   1.049   2.864  1.00  0.00           O  
HETATM   30  C23 UNL     1      -4.444   1.306   3.775  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.046   0.808   0.987  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.826   0.569  -0.383  1.00  0.00           C  
HETATM   33  C26 UNL     1       3.563   0.074  -2.040  1.00  0.00           C  
HETATM   34  C27 UNL     1       3.825   1.231  -1.127  1.00  0.00           C  
HETATM   35  H1  UNL     1       8.016   2.354   1.553  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.259   0.805   0.626  1.00  0.00           H  
HETATM   37  H3  UNL     1       9.122   1.059   2.211  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.137   1.389  -0.039  1.00  0.00           H  
HETATM   39  H5  UNL     1       2.923  -0.669   3.043  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.835  -0.277   5.473  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.066  -1.617   5.789  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.832  -1.781   4.510  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.311   0.879   0.678  1.00  0.00           H  
HETATM   44  H10 UNL     1       1.385  -0.631   1.656  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.684  -1.737  -3.476  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.352  -2.362  -2.428  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.260   0.100  -4.282  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.529  -1.486  -4.461  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.036   0.319  -3.795  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.116   0.599  -2.320  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.229  -3.002  -3.394  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.694  -2.624  -2.514  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.429  -1.793  -4.069  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.344  -1.501  -0.603  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.101  -0.252  -0.499  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.333   1.391  -1.747  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.249   0.997  -3.102  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.140  -0.829  -2.795  1.00  0.00           H  
HETATM   59  H25 UNL     1      -7.004   0.158  -1.316  1.00  0.00           H  
HETATM   60  H26 UNL     1      -8.742  -0.744   0.159  1.00  0.00           H  
HETATM   61  H27 UNL     1      -9.744   0.504   0.969  1.00  0.00           H  
HETATM   62  H28 UNL     1      -8.744   0.918  -0.524  1.00  0.00           H  
HETATM   63  H29 UNL     1      -3.785   0.417   3.798  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.801   1.472   4.793  1.00  0.00           H  
HETATM   65  H31 UNL     1      -3.798   2.156   3.433  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.145   0.983   1.569  1.00  0.00           H  
HETATM   67  H33 UNL     1       4.456  -0.612  -1.935  1.00  0.00           H  
HETATM   68  H34 UNL     1       3.581   0.405  -3.104  1.00  0.00           H  
HETATM   69  H35 UNL     1       4.643   1.872  -1.491  1.00  0.00           H  
HETATM   70  H36 UNL     1       2.866   1.825  -1.013  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   38
CONECT    5    6    6   34
CONECT    6    7   11
CONECT    7    8    8   39
CONECT    8    9
CONECT    9   10
CONECT   10   40   41   42
CONECT   11   12   43   44
CONECT   12   13   13   14
CONECT   14   15   33
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   20
CONECT   19   51   52   53
CONECT   20   21   54   55
CONECT   21   22   32   56
CONECT   22   23   57   58
CONECT   23   24   24   32
CONECT   24   25   59
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   60   61   62
CONECT   28   29   31
CONECT   29   30
CONECT   30   63   64   65
CONECT   31   32   32   66
CONECT   33   34   67   68
CONECT   34   69   70
END
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SMILES for HMDB0253723 (Ivabradine)

COC1=C(OC)C=C2C(CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
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INCHI for HMDB0253723 (Ivabradine)

InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC27H36N2O5
Average Molecular Weight468.594
Monoisotopic Molecular Weight468.262422267
IUPAC Name3-{3-[({3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl}methyl)(methyl)amino]propyl}-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one
Traditional Name3-{3-[({3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl}methyl)(methyl)amino]propyl}-7,8-dimethoxy-4,5-dihydro-1H-3-benzazepin-2-one
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C=C2C(CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1
InChI Identifier
InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3
InChI KeyACRHBAYQBXXRTO-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
  • Anisole
  • Alkyl aryl ether
  • Azepine
  • Aralkylamine
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Lactam
  • Azacycle
  • Carboxylic acid derivative
  • Ether
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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 ID4932145
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIvabradine
METLIN IDNot Available
PubChem Compound6426711
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 ]